Log file opened on Mon Mar 10 19:16:12 2014 Host: md74 pid: 7698 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: SSE4.1 FFT library: fftw-3.3.2-sse2 Large file support: enabled RDTSCP usage: enabled Built on: Wed Dec 4 12:18:58 CET 2013 Built by: root@md74 [CMAKE] Build OS/arch: Linux 3.5.0-30-generic x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Core(TM) i7 CPU 950 @ 3.07GHz Build CPU family: 6 Model: 26 Stepping: 5 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pdcm popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 C compiler: /usr/bin/gcc GNU gcc (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3 C compiler flags: -msse4.1 -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG :-) G R O M A C S (-: God Rules Over Mankind, Animals, Cosmos and Such :-) VERSION 4.6.5 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) mdrun (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 100000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 10 ndelta = 2 nstcomm = 10 comm-mode = Linear nstlog = 100 nstxout = 1000 nstvout = 1000 nstfout = 0 nstcalcenergy = 10 nstenergy = 10 nstxtcout = 100 init-t = 0 delta-t = 0.0005 xtcprec = 1000 fourierspacing = 0.12 nkx = 0 nky = 0 nkz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = Berendsen bPrintNHChains = FALSE nsttcouple = 10 epc = Berendsen epctype = Isotropic nstpcouple = 10 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 4.50000e-06, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 4.50000e-06, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-06} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0.005 rlist = 1 rlistlong = 1.2 nstcalclr = 10 rtpi = 0.05 coulombtype = User coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = User vdw-modifier = None rvdw-switch = 0 rvdw = 1.2 epsilon-r = 1 epsilon-rf = 1 tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 1152 ref-t: 323 tau-t: 0.3 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 2 0 energygrp-flags[ 1]: 0 2 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 4 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.452 nm, LJ-14, atoms 49 53 multi-body bonded interactions: 0.452 nm, Ryckaert-Bell., atoms 53 49 Minimum cell size due to bonded interactions: 0.497 nm Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 4 cells with a minimum initial size of 0.622 nm The maximum allowed number of cells is: X 5 Y 5 Z 5 Domain decomposition grid 4 x 1 x 1, separate PME nodes 0 Domain decomposition nodeid 0, coordinates 0 0 0 Using 4 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Core(TM) i7 CPU 950 @ 3.07GHz Family: 6 Model: 26 Stepping: 5 Features: apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pdcm popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 Acceleration most likely to fit this hardware: SSE4.1 Acceleration selected at GROMACS compile time: SSE4.1 Table routines are used for coulomb: TRUE Table routines are used for vdw: TRUE Cut-off's: NS: 1 Coulomb: 1.2 LJ: 1.2 System total charge: -0.000 Read user tables from table.xvg with 1101 data points. Tabscale = 500 points/nm NOTE: All elements in table table.xvg are zero Read user tables from table_AA_AA.xvg with 1101 data points. Tabscale = 500 points/nm Read user tables from table_CG_CG.xvg with 1101 data points. Tabscale = 500 points/nm Read user tables from tablep.xvg with 1101 data points. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000 Removing pbc first time NOTE: The number of threads is not equal to the number of (logical) cores and the -pin option is set to auto: will not pin thread to cores. This can lead to significant performance degradation. Consider using -pin on (and -pinoffset in case you run multiple jobs). Linking all bonded interactions to atoms There are 60 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 2 The initial domain decomposition cell size is: X 0.88 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 0.875 nm virtual site constructions (-rcon) 0.875 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 2 The minimum size for domain decomposition cells is 0.664 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.76 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 0.664 nm virtual site constructions (-rcon) 0.664 nm Making 1D domain decomposition grid 4 x 1 x 1, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 385 Atoms There are: 8 VSites Charge group distribution at step 0: 92 97 79 84 Grid: 5 x 3 x 3 cells Initial temperature: 0 K Started mdrun on node 0 Mon Mar 10 19:16:12 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.40493e+01 1.83280e+01 1.96179e-01 4.36413e+01 5.14213e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25527e+02 -8.11269e+03 -7.27197e+01 -7.68692e+02 -9.26411e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.41021e+03 1.83000e-01 -8.41002e+03 3.82113e-02 -3.10125e+02 DD step 9 load imb.: force 76.3% At step 10 the performance loss due to force load imbalance is 15.8 % NOTE: Turning on dynamic load balancing DD load balancing is limited by minimum cell size in dimension X DD step 99 vol min/aver 0.758! load imb.: force 50.5% Step Time Lambda 100 0.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.80199e+02 8.02176e+01 5.09899e+00 4.43744e+01 5.69205e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31017e+02 -8.18812e+03 -7.29786e+01 -7.89860e+02 -1.12521e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.26439e+03 2.69449e+02 -7.99494e+03 5.62623e+01 -4.53527e+02 DD load balancing is limited by minimum cell size in dimension X DD step 199 vol min/aver 0.758! load imb.: force 52.5% Step Time Lambda 200 0.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.15850e+02 1.98721e+02 1.13504e+01 6.69944e+01 7.09761e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.50000e+02 -8.32785e+03 -7.27296e+01 -8.51034e+02 2.82513e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.30947e+03 6.93072e+02 -7.61639e+03 1.44717e+02 -3.59275e+02 DD load balancing is limited by minimum cell size in dimension X DD step 299 vol min/aver 0.758! load imb.: force 46.1% Step Time Lambda 300 0.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.46983e+02 2.53267e+02 3.60793e+00 5.06401e+01 4.99129e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04878e+02 -8.43746e+03 -7.51115e+01 -7.57430e+02 3.27412e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.35744e+03 1.07545e+03 -7.28199e+03 2.24559e+02 -9.83910e+02 DD load balancing is limited by minimum cell size in dimension X DD step 399 vol min/aver 0.759! load imb.: force 33.1% Step Time Lambda 400 0.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.44543e+02 2.89483e+02 6.35725e+00 9.54486e+01 7.94260e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17230e+02 -8.47246e+03 -7.64570e+01 -7.64991e+02 6.42889e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.27499e+03 1.27203e+03 -7.00296e+03 2.65606e+02 -1.18629e+03 DD load balancing is limited by minimum cell size in dimension X DD step 499 vol min/aver 0.759! load imb.: force 43.4% Step Time Lambda 500 0.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.07066e+02 3.95375e+02 1.42664e+01 1.05007e+02 7.54978e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26855e+02 -8.46903e+03 -7.88369e+01 -8.11687e+02 -1.43309e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.13691e+03 1.32745e+03 -6.80946e+03 2.77178e+02 -1.15729e+03 DD load balancing is limited by minimum cell size in dimension X DD step 599 vol min/aver 0.759! load imb.: force 35.6% Step Time Lambda 600 0.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.23048e+02 5.37605e+02 2.78933e+01 1.15975e+02 8.58877e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47567e+02 -8.43564e+03 -7.92238e+01 -8.15352e+02 1.20595e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.58018e+03 1.97740e+03 -5.60278e+03 4.12891e+02 -1.37358e+03 DD load balancing is limited by minimum cell size in dimension X DD step 699 vol min/aver 0.759! load imb.: force 42.6% Step Time Lambda 700 0.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.16707e+02 7.96724e+02 3.38130e+01 1.23442e+02 6.43042e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.92929e+02 -8.41567e+03 -7.72864e+01 -7.36995e+02 2.91708e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.37287e+03 1.77176e+03 -5.60111e+03 3.69953e+02 -1.23341e+03 DD load balancing is limited by minimum cell size in dimension X DD step 799 vol min/aver 0.759! load imb.: force 42.4% Step Time Lambda 800 0.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.92564e+02 7.29411e+02 8.31051e+01 1.33523e+02 9.56723e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.63787e+02 -8.45635e+03 -7.89023e+01 -7.91471e+02 -6.26649e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.53493e+03 2.06848e+03 -5.46646e+03 4.31908e+02 -1.25806e+03 DD load balancing is limited by minimum cell size in dimension X DD step 899 vol min/aver 0.759! load imb.: force 36.5% Step Time Lambda 900 0.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.73675e+02 6.19166e+02 6.70313e+01 1.75160e+02 8.51633e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01415e+02 -8.47915e+03 -7.89604e+01 -7.04241e+02 6.84555e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.43390e+03 1.94217e+03 -5.49173e+03 4.05534e+02 -1.40413e+03 DD load balancing is limited by minimum cell size in dimension X DD step 999 vol min/aver 0.759! load imb.: force 45.0% Step Time Lambda 1000 0.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.66461e+02 8.38657e+02 6.05011e+01 1.47525e+02 9.38685e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06960e+02 -8.49338e+03 -7.85518e+01 -7.51873e+02 4.84282e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.30499e+03 2.07890e+03 -5.22609e+03 4.34084e+02 -1.59999e+03 DD load balancing is limited by minimum cell size in dimension X DD step 1099 vol min/aver 0.759! load imb.: force 36.0% Step Time Lambda 1100 0.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.34740e+02 6.61558e+02 4.10070e+01 1.49047e+02 2.26819e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11147e+02 -8.45283e+03 -7.75193e+01 -7.65618e+02 -3.49618e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.27515e+03 2.23012e+03 -5.04502e+03 4.65661e+02 -6.04000e+02 DD load balancing is limited by minimum cell size in dimension X DD step 1199 vol min/aver 0.759! load imb.: force 31.8% Step Time Lambda 1200 0.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.12472e+02 6.81300e+02 8.19790e+01 2.32457e+02 1.65253e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24576e+02 -8.46864e+03 -7.71301e+01 -8.18460e+02 -7.47795e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.27367e+03 2.15492e+03 -5.11875e+03 4.49957e+02 -9.24339e+02 DD load balancing is limited by minimum cell size in dimension X DD step 1299 vol min/aver 0.759! load imb.: force 44.3% Step Time Lambda 1300 0.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.44231e+02 7.05289e+02 5.25039e+01 1.26990e+02 1.37472e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07743e+02 -8.43432e+03 -7.72937e+01 -7.59798e+02 -1.12321e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.20842e+03 2.27150e+03 -4.93692e+03 4.74301e+02 -8.44367e+02 DD load balancing is limited by minimum cell size in dimension X DD step 1399 vol min/aver 0.759! load imb.: force 31.2% Step Time Lambda 1400 0.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.42798e+02 7.45039e+02 2.58548e+01 1.28347e+02 8.34179e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14008e+02 -8.50834e+03 -7.84472e+01 -7.98042e+02 5.33615e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.54002e+03 2.56966e+03 -4.97037e+03 5.36557e+02 -1.21228e+03 DD load balancing is limited by minimum cell size in dimension X DD step 1499 vol min/aver 0.759! load imb.: force 42.3% Step Time Lambda 1500 0.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.94920e+02 6.83672e+02 4.00405e+01 1.54692e+02 1.30562e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.51340e+02 -8.44375e+03 -7.96295e+01 -8.20822e+02 7.19075e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.28890e+03 2.15197e+03 -5.13693e+03 4.49342e+02 -1.41491e+03 DD load balancing is limited by minimum cell size in dimension X DD step 1599 vol min/aver 0.759! load imb.: force 31.9% Step Time Lambda 1600 0.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.48724e+02 5.97780e+02 2.54503e+01 1.73277e+02 8.66139e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19553e+02 -8.50631e+03 -7.88370e+01 -7.80427e+02 1.23172e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.41294e+03 2.22747e+03 -5.18548e+03 4.65106e+02 -1.32189e+03 DD load balancing is limited by minimum cell size in dimension X DD step 1699 vol min/aver 0.759! load imb.: force 31.6% Step Time Lambda 1700 0.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.96154e+02 6.78886e+02 6.96231e+01 1.62977e+02 6.51796e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15751e+02 -8.50005e+03 -7.85846e+01 -8.27733e+02 -5.91361e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.32371e+03 2.16229e+03 -5.16142e+03 4.51496e+02 -1.56020e+03 DD load balancing is limited by minimum cell size in dimension X DD step 1799 vol min/aver 0.759! load imb.: force 25.6% Step Time Lambda 1800 0.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.95981e+02 7.06570e+02 1.32171e+01 1.77590e+02 7.46425e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23144e+02 -8.41585e+03 -7.84420e+01 -7.88088e+02 -1.82162e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.20945e+03 2.23064e+03 -4.97881e+03 4.65768e+02 -8.77770e+02 DD load balancing is limited by minimum cell size in dimension X DD step 1899 vol min/aver 0.759! load imb.: force 32.4% Step Time Lambda 1900 0.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.84477e+02 7.48002e+02 2.60583e+01 1.42183e+02 1.37112e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29207e+02 -8.47741e+03 -7.85755e+01 -8.32712e+02 -1.61442e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.43780e+03 2.39204e+03 -5.04576e+03 4.99470e+02 -7.94230e+02 DD load balancing is limited by minimum cell size in dimension X DD step 1999 vol min/aver 0.759! load imb.: force 43.3% Step Time Lambda 2000 1.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.33611e+02 8.21267e+02 6.10496e+01 1.62083e+02 1.01835e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48322e+02 -8.55565e+03 -7.93489e+01 -8.25153e+02 -4.43017e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.27629e+03 2.56057e+03 -4.71572e+03 5.34660e+02 -3.45226e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2099 vol min/aver 0.760! load imb.: force 38.6% Step Time Lambda 2100 1.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.91295e+02 1.26338e+03 7.64980e+01 1.35878e+02 8.34133e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.71370e+02 -8.53224e+03 -7.92717e+01 -8.02762e+02 -3.47145e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.79590e+03 2.36864e+03 -4.42726e+03 4.94584e+02 -2.23161e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2199 vol min/aver 0.760! load imb.: force 39.0% Step Time Lambda 2200 1.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.56461e+02 1.01946e+03 2.13039e+01 1.19574e+02 8.67161e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17150e+02 -8.58022e+03 -7.94706e+01 -7.84378e+02 -1.02272e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.03362e+03 2.77358e+03 -4.26004e+03 5.79137e+02 -1.26995e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2299 vol min/aver 0.760! load imb.: force 34.3% Step Time Lambda 2300 1.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.01031e+02 1.20730e+03 2.83868e+01 1.37079e+02 9.18196e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.63865e+02 -8.55425e+03 -8.04246e+01 -7.28029e+02 7.76522e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.62546e+03 2.65982e+03 -3.96564e+03 5.55383e+02 -1.80536e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2399 vol min/aver 0.760! load imb.: force 44.5% Step Time Lambda 2400 1.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.03659e+02 8.52873e+02 6.26901e+01 2.63645e+02 1.58511e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34807e+02 -8.55323e+03 -7.87126e+01 -7.70312e+02 -1.78257e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.04390e+03 2.96055e+03 -4.08334e+03 6.18178e+02 -8.90258e+02 DD load balancing is limited by minimum cell size in dimension X DD step 2499 vol min/aver 0.760! load imb.: force 52.8% Step Time Lambda 2500 1.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.68074e+02 1.17637e+03 1.12823e+02 2.86684e+02 1.73090e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05971e+02 -8.63031e+03 -8.02977e+01 -7.61424e+02 -1.01432e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.45916e+03 2.24706e+03 -4.21210e+03 4.69198e+02 -1.32501e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2599 vol min/aver 0.760! load imb.: force 43.7% Step Time Lambda 2600 1.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.52793e+02 1.36763e+03 5.70114e+01 1.23491e+02 1.30773e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22133e+02 -8.63111e+03 -8.06115e+01 -7.84586e+02 -8.27621e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.84330e+03 2.47060e+03 -4.37270e+03 5.15874e+02 -1.32389e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2699 vol min/aver 0.760! load imb.: force 45.0% Step Time Lambda 2700 1.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.12895e+02 1.34350e+03 2.40050e+01 2.69618e+02 1.36610e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13886e+02 -8.64377e+03 -8.14928e+01 -7.66836e+02 1.20504e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.69037e+03 2.19424e+03 -4.49613e+03 4.58168e+02 -1.87467e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2799 vol min/aver 0.760! load imb.: force 50.1% Step Time Lambda 2800 1.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.96816e+02 8.88173e+02 2.60357e+01 2.05482e+02 1.12096e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47130e+02 -8.63694e+03 -8.13044e+01 -7.81359e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.22387e+03 2.59519e+03 -4.62869e+03 5.41888e+02 -1.15662e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2899 vol min/aver 0.760! load imb.: force 54.7% Step Time Lambda 2900 1.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.57400e+02 9.37837e+02 2.70078e+01 2.31969e+02 6.86556e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16637e+02 -8.67471e+03 -8.23224e+01 -7.83187e+02 -4.96774e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.90568e+03 2.19220e+03 -4.71348e+03 4.57743e+02 -2.43655e+03 DD load balancing is limited by minimum cell size in dimension X DD step 2999 vol min/aver 0.760! load imb.: force 57.3% Step Time Lambda 3000 1.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.24273e+02 8.22190e+02 1.61196e+01 1.31502e+02 1.11432e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17048e+02 -8.65884e+03 -8.20277e+01 -7.60668e+02 -3.64178e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.08261e+03 2.29077e+03 -4.79184e+03 4.78324e+02 -1.79294e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3099 vol min/aver 0.760! load imb.: force 48.1% Step Time Lambda 3100 1.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.96691e+02 1.06254e+03 4.77323e+01 2.09631e+02 1.53446e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39931e+02 -8.71835e+03 -8.13353e+01 -7.92797e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.78252e+03 2.15413e+03 -4.62839e+03 4.49793e+02 -1.29141e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3199 vol min/aver 0.761! load imb.: force 42.4% Step Time Lambda 3200 1.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.83919e+02 8.49191e+02 6.83325e+01 1.71119e+02 8.64648e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02325e+02 -8.73038e+03 -8.02059e+01 -7.44184e+02 6.60849e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.28681e+03 2.55237e+03 -4.73444e+03 5.32948e+02 -1.65993e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3299 vol min/aver 0.761! load imb.: force 49.9% Step Time Lambda 3300 1.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.93409e+02 1.08962e+03 4.79008e+01 2.10543e+02 1.20471e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.82441e+02 -8.74836e+03 -8.10605e+01 -7.54814e+02 1.89604e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.93795e+03 2.14305e+03 -4.79489e+03 4.47480e+02 -2.36528e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3399 vol min/aver 0.761! load imb.: force 47.9% Step Time Lambda 3400 1.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.73791e+02 8.85158e+02 4.17667e+01 1.90119e+02 9.15917e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.75053e+02 -8.74076e+03 -8.02854e+01 -7.50696e+02 7.73237e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.11349e+03 2.37818e+03 -4.73531e+03 4.96576e+02 -1.66467e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3499 vol min/aver 0.761! load imb.: force 45.9% Step Time Lambda 3500 1.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.28616e+03 1.69947e+03 4.82461e+01 2.12707e+02 1.26534e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05743e+02 -8.72355e+03 -8.06020e+01 -7.51943e+02 4.89943e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72825e+03 3.11228e+03 -1.61597e+03 6.49860e+02 -3.73029e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3599 vol min/aver 0.761! load imb.: force 34.4% Step Time Lambda 3600 1.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.19222e+03 1.07921e+03 2.28508e+01 2.53023e+02 9.33677e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.58709e+02 -8.68495e+03 -7.95630e+01 -7.23857e+02 1.93957e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.46959e+03 3.69847e+03 -1.77112e+03 7.72259e+02 -1.77103e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3699 vol min/aver 0.761! load imb.: force 49.1% Step Time Lambda 3700 1.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.41647e+03 2.02703e+03 1.59142e+02 2.07425e+02 3.39791e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.51041e+02 -8.72502e+03 -8.13440e+01 -8.81853e+02 7.80033e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.07952e+03 5.00404e+03 -7.54766e+01 1.04487e+03 -9.47273e+02 DD load balancing is limited by minimum cell size in dimension X DD step 3799 vol min/aver 0.761! load imb.: force 59.1% Step Time Lambda 3800 1.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.61475e+03 1.68046e+03 1.05241e+02 2.16075e+02 1.75682e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29543e+02 -8.67144e+03 -8.13973e+01 -8.29779e+02 -2.11821e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.38204e+03 4.94888e+03 -4.33163e+02 1.03335e+03 -1.84994e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3899 vol min/aver 0.761! load imb.: force 59.5% Step Time Lambda 3900 1.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.11170e+03 1.61812e+03 4.10863e+01 2.85607e+02 7.22462e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.66442e+02 -8.60777e+03 -8.26881e+01 -6.99043e+02 -1.65074e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.91081e+03 3.94714e+03 -9.63666e+02 8.24183e+02 -2.17601e+03 DD load balancing is limited by minimum cell size in dimension X DD step 3999 vol min/aver 0.761! load imb.: force 53.7% Step Time Lambda 4000 2.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.69813e+03 1.51573e+03 8.16061e+01 2.15271e+02 2.02580e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39098e+02 -8.70224e+03 -8.29325e+01 -8.36342e+02 -1.91354e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.48823e+03 4.15657e+03 -1.33166e+03 8.67913e+02 -2.62788e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4099 vol min/aver 0.761! load imb.: force 49.2% Step Time Lambda 4100 2.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.45350e+03 2.08861e+03 1.21777e+02 2.95010e+02 1.76164e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.43022e+02 -8.70938e+03 -8.28684e+01 -6.78822e+02 -1.64724e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.00945e+03 3.43330e+03 -1.57615e+03 7.16890e+02 -1.98210e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4199 vol min/aver 0.762! load imb.: force 47.9% Step Time Lambda 4200 2.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.10290e+03 1.90443e+03 5.41129e+01 2.53917e+02 1.71893e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10886e+02 -8.74800e+03 -8.28601e+01 -7.48070e+02 -2.12749e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.70207e+03 3.82225e+03 -1.87982e+03 7.98105e+02 -1.90946e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4299 vol min/aver 0.762! load imb.: force 47.2% Step Time Lambda 4300 2.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.72380e+02 1.91646e+03 8.90922e+01 3.03991e+02 1.63464e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13005e+02 -8.75302e+03 -8.18008e+01 -7.60339e+02 -1.13856e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.74815e+03 3.84782e+03 -1.90034e+03 8.03443e+02 -1.20409e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4399 vol min/aver 0.762! load imb.: force 54.0% Step Time Lambda 4400 2.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.04618e+03 1.89091e+03 4.18238e+01 3.38609e+02 6.60507e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.68313e+02 -8.81311e+03 -8.34296e+01 -7.04074e+02 -1.99526e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.85072e+03 3.64786e+03 -2.20286e+03 7.61690e+02 -2.46293e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4499 vol min/aver 0.762! load imb.: force 47.8% Step Time Lambda 4500 2.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.44744e+03 1.56891e+03 8.84969e+01 2.99107e+02 9.93033e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19517e+02 -8.84080e+03 -8.47277e+01 -7.82169e+02 -6.59196e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.79151e+03 3.45924e+03 -2.33227e+03 7.22306e+02 -2.90452e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4599 vol min/aver 0.762! load imb.: force 35.7% Step Time Lambda 4600 2.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.14827e+03 2.04661e+03 4.07397e+01 2.18964e+02 1.33971e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39525e+02 -8.80999e+03 -8.55540e+01 -8.23092e+02 -1.80559e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.70862e+03 3.32553e+03 -2.38309e+03 6.94387e+02 -1.88401e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4699 vol min/aver 0.762! load imb.: force 41.3% Step Time Lambda 4700 2.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.53478e+02 1.57151e+03 5.75521e+01 2.42046e+02 1.81179e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.52071e+02 -8.79483e+03 -8.50592e+01 -7.37094e+02 -7.56942e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.26672e+03 3.60466e+03 -2.66206e+03 7.52671e+02 -7.23128e+02 DD load balancing is limited by minimum cell size in dimension X DD step 4799 vol min/aver 0.762! load imb.: force 40.6% Step Time Lambda 4800 2.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.35878e+03 1.27333e+03 3.45218e+01 1.96850e+02 1.88824e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.81762e+02 -8.72915e+03 -8.47403e+01 -7.39363e+02 4.20238e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.11498e+03 3.43490e+03 -2.68008e+03 7.17225e+02 -1.94471e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4899 vol min/aver 0.762! load imb.: force 42.7% Step Time Lambda 4900 2.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.30135e+03 1.11323e+03 9.76891e+01 2.15389e+02 6.81417e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.55794e+02 -8.86844e+03 -8.46228e+01 -7.32457e+02 -2.22334e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.53615e+03 3.59582e+03 -2.94033e+03 7.50826e+02 -2.63639e+03 DD load balancing is limited by minimum cell size in dimension X DD step 4999 vol min/aver 0.762! load imb.: force 52.3% Step Time Lambda 5000 2.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.18669e+03 1.60874e+03 8.87651e+01 1.94767e+02 1.78306e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.68103e+02 -8.88445e+03 -8.52922e+01 -7.66403e+02 4.15031e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.10662e+03 3.26607e+03 -2.84055e+03 6.81973e+02 -1.61231e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5099 vol min/aver 0.763! load imb.: force 65.6% Step Time Lambda 5100 2.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.36446e+03 1.29340e+03 9.19585e+01 2.61255e+02 2.16350e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.52878e+02 -8.84656e+03 -8.57141e+01 -6.79504e+02 -9.75730e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.04123e+03 3.05098e+03 -2.99025e+03 6.37061e+02 -1.66117e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5199 vol min/aver 0.763! load imb.: force 68.0% Step Time Lambda 5200 2.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.12580e+03 1.42973e+03 5.58953e+01 1.90141e+02 1.33262e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06077e+02 -8.80513e+03 -8.50156e+01 -7.99334e+02 -2.36977e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.37228e+03 3.20453e+03 -3.16775e+03 6.69121e+02 -1.95689e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5299 vol min/aver 0.763! load imb.: force 61.0% Step Time Lambda 5300 2.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.06188e+03 1.29328e+03 9.38495e+01 2.02673e+02 1.12360e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.73738e+02 -8.88125e+03 -8.44910e+01 -7.20380e+02 -2.53826e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.55089e+03 3.32642e+03 -3.22446e+03 6.94574e+02 -2.53844e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5399 vol min/aver 0.763! load imb.: force 64.7% Step Time Lambda 5400 2.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.38806e+03 1.23123e+03 3.84532e+01 1.86623e+02 1.17711e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90145e+02 -8.89515e+03 -8.55071e+01 -7.69927e+02 6.76369e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.39768e+03 3.07526e+03 -3.32241e+03 6.42130e+02 -2.13988e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5499 vol min/aver 0.763! load imb.: force 65.2% Step Time Lambda 5500 2.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.10380e+03 1.22128e+03 5.82295e+01 2.03550e+02 1.35924e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20319e+02 -8.89830e+03 -8.49510e+01 -8.27769e+02 -1.71723e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.66963e+03 3.14947e+03 -3.52016e+03 6.57625e+02 -1.41447e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5599 vol min/aver 0.763! load imb.: force 65.4% Step Time Lambda 5600 2.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.01687e+03 1.53872e+03 4.57045e+01 2.08530e+02 1.64021e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.89263e+02 -8.94400e+03 -8.56473e+01 -7.30861e+02 2.54065e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.39485e+03 2.91305e+03 -3.48180e+03 6.08260e+02 -2.24087e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5699 vol min/aver 0.763! load imb.: force 64.3% Step Time Lambda 5700 2.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.52883e+02 1.42910e+03 5.49886e+01 2.54874e+02 1.55789e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.48874e+02 -8.91959e+03 -8.41960e+01 -7.00129e+02 -6.80812e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.51421e+03 2.88963e+03 -3.62459e+03 6.03368e+02 -2.13253e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5799 vol min/aver 0.763! load imb.: force 63.1% Step Time Lambda 5800 2.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.97210e+02 1.32926e+03 7.53179e+01 2.10644e+02 9.64809e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.51788e+02 -8.98512e+03 -8.47538e+01 -7.02838e+02 -7.06255e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.71907e+03 2.95140e+03 -3.76767e+03 6.16266e+02 -2.02366e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5899 vol min/aver 0.764! load imb.: force 94.0% Step Time Lambda 5900 2.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.86431e+02 1.06347e+03 3.38498e+01 2.31546e+02 8.16351e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44301e+02 -8.99289e+03 -8.48539e+01 -7.85522e+02 -9.69181e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.03172e+03 3.08483e+03 -3.94690e+03 6.44127e+02 -2.29670e+03 DD load balancing is limited by minimum cell size in dimension X DD step 5999 vol min/aver 0.764! load imb.: force 79.6% Step Time Lambda 6000 3.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.90231e+02 1.19866e+03 4.33375e+01 2.07810e+02 1.41168e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00474e+02 -8.95424e+03 -8.36624e+01 -7.58501e+02 -4.18229e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.91891e+03 3.07532e+03 -3.84358e+03 6.42142e+02 -2.69362e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6099 vol min/aver 0.764! load imb.: force 66.0% Step Time Lambda 6100 3.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.42103e+02 1.36010e+03 2.04629e+01 2.18275e+02 1.14948e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.87853e+02 -9.01267e+03 -8.38462e+01 -6.89305e+02 -1.26815e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.75476e+03 2.78596e+03 -3.96880e+03 5.81722e+02 -3.02147e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6199 vol min/aver 0.764! load imb.: force 73.3% Step Time Lambda 6200 3.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.17480e+02 1.49071e+03 3.30778e+01 1.94596e+02 1.43194e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03857e+02 -8.91708e+03 -8.41299e+01 -7.64140e+02 1.22921e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.58120e+03 2.46728e+03 -4.11392e+03 5.15181e+02 -2.52324e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6299 vol min/aver 0.764! load imb.: force 77.4% Step Time Lambda 6300 3.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.75705e+02 1.11984e+03 8.17724e+01 1.47548e+02 8.12904e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.95875e+02 -9.05845e+03 -8.44646e+01 -7.39823e+02 -6.07505e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.28679e+03 2.96159e+03 -4.32520e+03 6.18394e+02 -2.27793e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6399 vol min/aver 0.764! load imb.: force 85.7% Step Time Lambda 6400 3.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.03380e+03 1.10028e+03 6.81798e+01 1.78983e+02 1.19582e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.59292e+02 -9.04215e+03 -8.48356e+01 -6.94548e+02 -5.55265e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.96696e+03 2.52260e+03 -4.44437e+03 5.26731e+02 -2.81756e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6499 vol min/aver 0.764! load imb.: force 86.6% Step Time Lambda 6500 3.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.33232e+02 1.17668e+03 4.46816e+01 1.62906e+02 1.20487e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02669e+02 -9.01771e+03 -8.51301e+01 -7.45737e+02 -7.69616e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.21562e+03 2.59258e+03 -4.62303e+03 5.41344e+02 -1.31317e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6599 vol min/aver 0.764! load imb.: force 99.9% Step Time Lambda 6600 3.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.00405e+03 1.18858e+03 2.50033e+01 1.72786e+02 1.11252e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.83292e+02 -9.04624e+03 -8.40773e+01 -7.15866e+02 -3.16100e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.96438e+03 2.25245e+03 -4.71193e+03 4.70323e+02 -1.98669e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6699 vol min/aver 0.765! load imb.: force 81.9% Step Time Lambda 6700 3.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.70771e+02 1.04586e+03 8.79970e+01 1.47671e+02 1.35086e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10022e+02 -9.04311e+03 -8.42932e+01 -7.59404e+02 -9.73205e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.09038e+03 2.22171e+03 -4.86866e+03 4.63905e+02 -2.02183e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6799 vol min/aver 0.765! load imb.: force 82.8% Step Time Lambda 6800 3.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.40023e+02 1.14147e+03 1.65288e+01 1.87480e+02 1.21874e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.84406e+02 -9.07254e+03 -8.35905e+01 -6.84814e+02 3.29413e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.24883e+03 2.28301e+03 -4.96582e+03 4.76704e+02 -2.34335e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6899 vol min/aver 0.765! load imb.: force 73.9% Step Time Lambda 6900 3.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.36082e+02 8.05600e+02 4.41244e+01 1.28327e+02 1.42104e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24080e+02 -9.07405e+03 -8.38135e+01 -7.70012e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.54756e+03 2.51729e+03 -5.03028e+03 5.25622e+02 -2.47147e+03 DD load balancing is limited by minimum cell size in dimension X DD step 6999 vol min/aver 0.765! load imb.: force 115.1% Step Time Lambda 7000 3.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.44147e+02 9.03410e+02 1.88603e+01 1.07586e+02 9.35423e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30293e+02 -9.08306e+03 -8.53675e+01 -7.85689e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.55628e+03 2.42104e+03 -5.13524e+03 5.05525e+02 -2.60813e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7099 vol min/aver 0.765! load imb.: force 100.4% Step Time Lambda 7100 3.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.93831e+02 8.89347e+02 1.42512e+01 1.81356e+02 1.08456e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.77916e+02 -9.08665e+03 -8.44854e+01 -7.09457e+02 -9.04630e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.41634e+03 2.16415e+03 -5.25219e+03 4.51885e+02 -2.26263e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7199 vol min/aver 0.765! load imb.: force 100.1% Step Time Lambda 7200 3.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.82771e+02 1.04958e+03 3.64863e+01 1.29178e+02 1.59105e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24481e+02 -9.08896e+03 -8.49302e+01 -7.73955e+02 -8.65887e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.57490e+03 2.15033e+03 -5.42457e+03 4.48999e+02 -2.05843e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7299 vol min/aver 0.765! load imb.: force 103.4% Step Time Lambda 7300 3.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.24763e+02 6.31127e+02 4.95398e+00 9.94054e+01 7.29082e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08329e+02 -9.15974e+03 -8.43110e+01 -7.76595e+02 -9.48020e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.98864e+03 2.49581e+03 -5.49283e+03 5.21137e+02 -2.99062e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7399 vol min/aver 0.765! load imb.: force 98.1% Step Time Lambda 7400 3.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.87509e+02 8.80009e+02 1.94245e+01 1.48079e+02 1.14796e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.70545e+02 -9.16630e+03 -8.29947e+01 -6.65281e+02 -8.09022e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.59502e+03 2.47130e+03 -5.12372e+03 5.16019e+02 -2.03804e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7499 vol min/aver 0.766! load imb.: force 73.3% Step Time Lambda 7500 3.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.66444e+02 1.31149e+03 3.03942e+01 2.29508e+02 1.91941e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.71627e+02 -9.10376e+03 -8.32411e+01 -6.75863e+02 -1.07827e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.77224e+03 2.67401e+03 -4.09823e+03 5.58346e+02 -1.87367e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7599 vol min/aver 0.766! load imb.: force 91.4% Step Time Lambda 7600 3.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.01122e+03 1.15150e+03 6.29310e+01 1.69873e+02 1.03994e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.69252e+02 -9.16466e+03 -8.45953e+01 -6.74720e+02 -1.41531e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.06936e+03 2.84882e+03 -4.22054e+03 5.94847e+02 -2.36066e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7699 vol min/aver 0.766! load imb.: force 70.7% Step Time Lambda 7700 3.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.08021e+03 1.26375e+03 4.19862e+01 2.12759e+02 1.12233e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.64350e+02 -9.19329e+03 -8.45916e+01 -7.15247e+02 8.94415e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.90889e+03 2.71696e+03 -4.19194e+03 5.67314e+02 -2.05808e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7799 vol min/aver 0.766! load imb.: force 72.3% Step Time Lambda 7800 3.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.16553e+02 1.15216e+03 6.09331e+01 2.52921e+02 1.02167e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.91869e+02 -9.16852e+03 -8.57854e+01 -7.60693e+02 -2.50385e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.36343e+03 3.01241e+03 -4.35102e+03 6.29007e+02 -2.06985e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7899 vol min/aver 0.766! load imb.: force 86.6% Step Time Lambda 7900 3.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.14674e+03 9.30412e+02 8.95849e+01 2.59712e+02 1.49949e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42580e+02 -9.13661e+03 -8.54251e+01 -8.08407e+02 -1.27034e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.02417e+03 2.67405e+03 -4.35011e+03 5.58355e+02 -1.91978e+03 DD load balancing is limited by minimum cell size in dimension X DD step 7999 vol min/aver 0.766! load imb.: force 93.2% Step Time Lambda 8000 4.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.28856e+02 1.39286e+03 5.89331e+01 1.82488e+02 1.00527e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.64582e+02 -9.11611e+03 -8.56795e+01 -8.10393e+02 -2.38888e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.00782e+03 2.63320e+03 -4.37463e+03 5.49825e+02 -2.18980e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8099 vol min/aver 0.766! load imb.: force 103.3% Step Time Lambda 8100 4.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.75912e+02 1.21235e+03 7.69685e+01 2.23797e+02 1.55541e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21095e+02 -9.10202e+03 -8.56605e+01 -8.01337e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.42335e+03 2.89050e+03 -4.53286e+03 6.03551e+02 -1.22551e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8199 vol min/aver 0.766! load imb.: force 99.5% Step Time Lambda 8200 4.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.13312e+02 1.12370e+03 4.20680e+01 2.05922e+02 1.00342e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08829e+02 -9.16217e+03 -8.50218e+01 -7.77609e+02 -1.41439e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.34477e+03 2.66728e+03 -4.67749e+03 5.56941e+02 -2.53276e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8299 vol min/aver 0.767! load imb.: force 98.8% Step Time Lambda 8300 4.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.89672e+02 1.32370e+03 6.69173e+01 1.45967e+02 1.01124e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.52496e+02 -9.21441e+03 -8.50748e+01 -7.10913e+02 -1.40145e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.14453e+03 2.39488e+03 -4.74966e+03 5.00062e+02 -2.39788e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8399 vol min/aver 0.767! load imb.: force 112.9% Step Time Lambda 8400 4.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.50134e+02 1.52445e+03 7.57366e+01 1.57775e+02 1.57901e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16259e+02 -9.17929e+03 -8.51384e+01 -7.86401e+02 -1.27268e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.06984e+03 2.50629e+03 -4.56355e+03 5.23326e+02 -1.79783e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8499 vol min/aver 0.767! load imb.: force 100.5% Step Time Lambda 8500 4.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.01185e+02 1.30895e+03 4.40510e+01 1.53550e+02 1.10632e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.98474e+02 -9.20393e+03 -8.47332e+01 -7.14293e+02 4.05471e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.08206e+03 2.39031e+03 -4.69175e+03 4.99109e+02 -2.00561e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8599 vol min/aver 0.767! load imb.: force 99.2% Step Time Lambda 8600 4.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.64975e+02 1.19810e+03 1.13918e+02 2.26700e+02 1.14866e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.64823e+02 -9.09836e+03 -8.50365e+01 -7.06113e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.10613e+03 2.28599e+03 -4.82014e+03 4.77326e+02 -1.48182e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8699 vol min/aver 0.767! load imb.: force 97.1% Step Time Lambda 8700 4.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.23287e+02 1.35194e+03 9.44327e+01 2.34195e+02 1.29668e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.96043e+02 -9.09411e+03 -8.46953e+01 -7.22338e+02 1.33338e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.75825e+03 1.78622e+03 -4.97203e+03 3.72971e+02 -2.20425e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8799 vol min/aver 0.767! load imb.: force 97.5% Step Time Lambda 8800 4.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.44425e+02 1.05356e+03 4.76204e+01 2.24162e+02 1.58331e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.70021e+02 -9.21984e+03 -8.52838e+01 -6.79755e+02 5.52692e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.48124e+03 2.39619e+03 -5.08504e+03 5.00337e+02 -1.30761e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8899 vol min/aver 0.767! load imb.: force 95.8% Step Time Lambda 8900 4.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.76392e+02 1.07094e+03 8.27062e+01 1.82162e+02 1.25124e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.72552e+02 -9.24099e+03 -8.61047e+01 -7.66899e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.48412e+03 2.36570e+03 -5.11842e+03 4.93971e+02 -2.05840e+03 DD load balancing is limited by minimum cell size in dimension X DD step 8999 vol min/aver 0.767! load imb.: force 71.6% Step Time Lambda 9000 4.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.86694e+02 1.08338e+03 5.96022e+01 2.58911e+02 8.72607e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.68442e+02 -9.24714e+03 -8.64185e+01 -6.86051e+02 4.60718e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.42925e+03 2.19126e+03 -5.23799e+03 4.57546e+02 -1.94586e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9099 vol min/aver 0.768! load imb.: force 96.2% Step Time Lambda 9100 4.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.08182e+03 1.22357e+03 5.37177e+01 2.14698e+02 7.33484e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.41902e+02 -9.24533e+03 -8.58152e+01 -6.95806e+02 -3.89992e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.04179e+03 2.82433e+03 -4.21746e+03 5.89735e+02 -2.14787e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9199 vol min/aver 0.768! load imb.: force 96.5% Step Time Lambda 9200 4.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.49117e+02 1.14800e+03 8.69328e+01 1.64384e+02 1.56225e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90840e+02 -9.19544e+03 -8.55448e+01 -6.86646e+02 -3.42253e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.10636e+03 2.86944e+03 -4.23692e+03 5.99154e+02 -2.67348e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9299 vol min/aver 0.768! load imb.: force 103.2% Step Time Lambda 9300 4.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.79121e+02 1.23251e+03 8.63973e+01 2.51943e+02 1.84650e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17899e+02 -9.22223e+03 -8.59421e+01 -7.69995e+02 -2.10789e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.92776e+03 2.68098e+03 -4.24678e+03 5.59802e+02 -1.97879e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9399 vol min/aver 0.768! load imb.: force 99.6% Step Time Lambda 9400 4.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.62933e+02 1.29463e+03 9.77808e+01 2.12631e+02 1.09411e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.87738e+02 -9.21822e+03 -8.58153e+01 -7.16485e+02 -5.05535e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.06045e+03 2.62666e+03 -4.43379e+03 5.48460e+02 -1.59726e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9499 vol min/aver 0.768! load imb.: force 116.2% Step Time Lambda 9500 4.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.45422e+02 1.19220e+03 7.75410e+01 1.34102e+02 1.39551e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42070e+02 -9.25223e+03 -8.61955e+01 -8.56959e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.26449e+03 2.61731e+03 -4.64718e+03 5.46508e+02 -2.41313e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9599 vol min/aver 0.768! load imb.: force 96.4% Step Time Lambda 9600 4.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.01777e+02 1.37972e+03 2.43340e+01 1.12545e+02 9.28966e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33844e+02 -9.24702e+03 -8.52604e+01 -7.86127e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.17329e+03 2.40473e+03 -4.76856e+03 5.02120e+02 -2.24882e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9699 vol min/aver 0.768! load imb.: force 114.3% Step Time Lambda 9700 4.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.06133e+02 9.42200e+02 1.24743e+01 1.13296e+02 1.33496e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29691e+02 -9.25172e+03 -8.72100e+01 -7.89579e+02 -6.93774e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.69191e+03 2.75414e+03 -4.93777e+03 5.75078e+02 -1.74101e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9799 vol min/aver 0.768! load imb.: force 116.9% Step Time Lambda 9800 4.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.40846e+02 9.76396e+02 5.50015e+01 1.42384e+02 1.36126e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.89386e+02 -9.25020e+03 -8.67709e+01 -7.27372e+02 -6.79354e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.62488e+03 2.51390e+03 -5.11098e+03 5.24914e+02 -1.54024e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9899 vol min/aver 0.768! load imb.: force 94.6% Step Time Lambda 9900 4.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.52882e+02 1.02917e+03 3.88085e+01 1.60954e+02 1.43725e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42348e+02 -9.25807e+03 -8.54972e+01 -8.20493e+02 2.71144e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.49347e+03 2.24421e+03 -5.24925e+03 4.68603e+02 -2.28128e+03 DD load balancing is limited by minimum cell size in dimension X DD step 9999 vol min/aver 0.769! load imb.: force 112.3% Step Time Lambda 10000 5.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.34053e+02 1.19543e+03 2.49625e+01 1.59958e+02 1.32973e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08196e+02 -9.26016e+03 -8.52602e+01 -7.76078e+02 -1.33702e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.56726e+03 2.22693e+03 -5.34032e+03 4.64994e+02 -1.22691e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10099 vol min/aver 0.769! load imb.: force 119.3% Step Time Lambda 10100 5.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.28438e+02 1.08510e+03 4.75406e+01 1.57047e+02 1.12395e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.53228e+02 -9.24889e+03 -8.57143e+01 -8.76661e+02 3.61384e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.52390e+03 2.09021e+03 -5.43369e+03 4.36447e+02 -2.14711e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10199 vol min/aver 0.769! load imb.: force 119.9% Step Time Lambda 10200 5.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.04893e+03 6.96835e+02 1.16424e+01 1.32207e+02 7.30350e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.80986e+02 -9.26764e+03 -8.49776e+01 -7.22185e+02 8.34715e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.72282e+03 2.18987e+03 -5.53295e+03 4.57256e+02 -1.47832e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10299 vol min/aver 0.769! load imb.: force 107.5% Step Time Lambda 10300 5.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.14543e+02 1.17205e+03 3.34249e+01 1.18318e+02 8.42666e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27099e+02 -9.30096e+03 -8.42686e+01 -8.13072e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.64860e+03 2.04772e+03 -5.60088e+03 4.27573e+02 -2.32151e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10399 vol min/aver 0.769! load imb.: force 99.6% Step Time Lambda 10400 5.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.04276e+02 8.83484e+02 1.79093e+01 1.24760e+02 1.05277e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.98854e+02 -9.33503e+03 -8.46799e+01 -7.55731e+02 -4.49529e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.04133e+03 2.32195e+03 -5.71937e+03 4.84835e+02 -1.08277e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10499 vol min/aver 0.769! load imb.: force 99.1% Step Time Lambda 10500 5.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.30996e+02 8.48439e+02 6.22670e+01 1.82581e+02 1.42322e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.81772e+02 -9.31126e+03 -8.57756e+01 -7.55643e+02 1.10704e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.79323e+03 2.03870e+03 -5.75453e+03 4.25691e+02 -1.94979e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10599 vol min/aver 0.769! load imb.: force 95.1% Step Time Lambda 10600 5.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.81904e+02 9.21152e+02 2.89539e+01 1.18246e+02 1.01000e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24475e+02 -9.33722e+03 -8.43790e+01 -7.32516e+02 -3.93546e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.88232e+03 2.11456e+03 -5.76777e+03 4.41530e+02 -1.71904e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10699 vol min/aver 0.769! load imb.: force 101.4% Step Time Lambda 10700 5.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.37254e+02 8.73837e+02 3.76054e+01 1.56348e+02 1.69086e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37345e+02 -9.32113e+03 -8.44064e+01 -7.56164e+02 -1.69817e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.75040e+03 1.99050e+03 -5.75990e+03 4.15627e+02 -1.73418e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10799 vol min/aver 0.769! load imb.: force 115.6% Step Time Lambda 10800 5.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.82516e+02 1.13515e+03 4.78783e+01 1.40330e+02 1.32142e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35598e+02 -9.34588e+03 -8.41058e+01 -7.90839e+02 -3.74034e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.85094e+03 2.05669e+03 -5.79425e+03 4.29446e+02 -1.60009e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10899 vol min/aver 0.769! load imb.: force 113.3% Step Time Lambda 10900 5.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.38816e+02 8.61099e+02 6.79823e+01 1.87099e+02 1.00762e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25085e+02 -9.36616e+03 -8.42410e+01 -8.19747e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.98930e+03 2.11384e+03 -5.87546e+03 4.41379e+02 -1.71403e+03 DD load balancing is limited by minimum cell size in dimension X DD step 10999 vol min/aver 0.770! load imb.: force 104.6% Step Time Lambda 11000 5.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.51042e+02 7.95063e+02 3.33046e+01 1.94848e+02 1.09806e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22389e+02 -9.36250e+03 -8.46688e+01 -7.96359e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.03707e+03 2.08120e+03 -5.95587e+03 4.34565e+02 -1.50685e+03 DD load balancing is limited by minimum cell size in dimension X DD step 11099 vol min/aver 0.770! load imb.: force 119.6% Step Time Lambda 11100 5.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.05827e+03 8.30410e+02 1.17293e+01 1.26745e+02 7.67825e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17358e+02 -9.34800e+03 -8.41770e+01 -7.69484e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.68037e+03 1.64660e+03 -6.03377e+03 3.43818e+02 -1.97663e+03 DD load balancing is limited by minimum cell size in dimension X DD step 11199 vol min/aver 0.770! load imb.: force 113.8% Step Time Lambda 11200 5.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.70452e+02 7.59338e+02 4.83085e+01 1.58774e+02 1.34730e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36774e+02 -9.38508e+03 -8.58392e+01 -8.16071e+02 2.32230e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.07859e+03 1.97009e+03 -6.10850e+03 4.11364e+02 -1.44361e+03 DD load balancing is limited by minimum cell size in dimension X DD step 11299 vol min/aver 0.770! load imb.: force 118.5% Step Time Lambda 11300 5.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.67394e+02 6.85238e+02 9.05788e+01 1.73041e+02 6.37620e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08009e+02 -9.35864e+03 -8.52649e+01 -7.90781e+02 -7.04290e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.05371e+03 1.92438e+03 -6.12933e+03 4.01819e+02 -1.83135e+03 DD load balancing is limited by minimum cell size in dimension X DD step 11399 vol min/aver 0.770! load imb.: force 120.5% Step Time Lambda 11400 5.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.39393e+02 6.49099e+02 1.09047e+02 1.95743e+02 9.46491e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02239e+02 -9.35218e+03 -8.43107e+01 -8.00951e+02 5.45070e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14182e+03 1.94641e+03 -6.19542e+03 4.06420e+02 -1.75826e+03 DD load balancing is limited by minimum cell size in dimension X DD step 11499 vol min/aver 0.770! load imb.: force 105.9% Step Time Lambda 11500 5.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.23083e+02 7.35406e+02 5.92491e+01 1.25689e+02 9.22093e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29641e+02 -9.37585e+03 -8.51153e+01 -8.12144e+02 3.50369e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.30433e+03 2.10690e+03 -6.19743e+03 4.39931e+02 -1.49157e+03 DD load balancing is limited by minimum cell size in dimension X DD step 11599 vol min/aver 0.770! load imb.: force 102.7% Step Time Lambda 11600 5.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.05517e+02 6.35088e+02 3.35133e+01 1.42714e+02 1.22434e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90497e+02 -9.39183e+03 -8.59497e+01 -7.49157e+02 4.51252e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.29672e+03 2.00958e+03 -6.28714e+03 4.19611e+02 -1.59288e+03 DD load balancing is limited by minimum cell size in dimension X DD step 11699 vol min/aver 0.770! load imb.: force 118.1% Step Time Lambda 11700 5.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.03767e+02 6.52961e+02 1.52946e+01 1.64841e+02 1.45122e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32232e+02 -9.34894e+03 -8.54716e+01 -7.63942e+02 -1.01875e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.18516e+03 1.92690e+03 -6.25825e+03 4.02347e+02 -9.17786e+02 DD load balancing is limited by minimum cell size in dimension X DD step 11799 vol min/aver 0.770! load imb.: force 117.6% Step Time Lambda 11800 5.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.88545e+02 8.04047e+02 8.62082e+01 1.39603e+02 1.15206e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99334e+02 -9.33970e+03 -8.42402e+01 -7.40875e+02 -9.95902e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.13287e+03 1.80008e+03 -6.33279e+03 3.75865e+02 -9.26235e+02 DD load balancing is limited by minimum cell size in dimension X DD step 11899 vol min/aver 0.770! load imb.: force 103.2% Step Time Lambda 11900 5.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.07874e+02 9.38888e+02 8.21490e+01 2.01340e+02 1.07777e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40590e+02 -9.39358e+03 -8.37123e+01 -8.28390e+02 -5.29030e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.02759e+03 1.66048e+03 -6.36711e+03 3.46716e+02 -2.28446e+03 DD load balancing is limited by minimum cell size in dimension X DD step 11999 vol min/aver 0.771! load imb.: force 117.4% Step Time Lambda 12000 6.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.11025e+02 7.54667e+02 2.67326e+01 1.72402e+02 9.02111e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.43151e+02 -9.38000e+03 -8.39685e+01 -7.96985e+02 9.40814e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.26182e+03 1.85512e+03 -6.40670e+03 3.87358e+02 -1.85164e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12099 vol min/aver 0.771! load imb.: force 117.0% Step Time Lambda 12100 6.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.38466e+02 7.55651e+02 2.23832e+01 2.11761e+02 7.48016e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06084e+02 -9.31264e+03 -8.38495e+01 -7.52433e+02 -3.54747e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14332e+03 1.77643e+03 -6.36689e+03 3.70928e+02 -1.91454e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12199 vol min/aver 0.771! load imb.: force 116.1% Step Time Lambda 12200 6.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.84800e+02 7.82320e+02 6.39930e+01 1.84048e+02 1.09337e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38394e+02 -9.41639e+03 -8.42973e+01 -8.03320e+02 -1.00518e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14212e+03 1.76177e+03 -6.38035e+03 3.67867e+02 -1.78824e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12299 vol min/aver 0.771! load imb.: force 119.2% Step Time Lambda 12300 6.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.76608e+02 8.18019e+02 6.42560e+01 1.57049e+02 1.00308e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42966e+02 -9.43269e+03 -8.43005e+01 -7.89451e+02 8.51677e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14639e+03 1.71720e+03 -6.42919e+03 3.58559e+02 -1.81302e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12399 vol min/aver 0.771! load imb.: force 101.9% Step Time Lambda 12400 6.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.42874e+02 6.09346e+02 3.63122e+01 1.57800e+02 1.05287e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36188e+02 -9.43142e+03 -8.43684e+01 -7.85985e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.41396e+03 1.95272e+03 -6.46125e+03 4.07737e+02 -2.28058e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12499 vol min/aver 0.771! load imb.: force 97.9% Step Time Lambda 12500 6.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.44655e+02 8.88772e+02 2.07350e+01 1.53155e+02 1.02579e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30080e+02 -9.43822e+03 -8.49686e+01 -7.78219e+02 1.49873e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.15993e+03 1.65310e+03 -6.50683e+03 3.45176e+02 -1.54629e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12599 vol min/aver 0.771! load imb.: force 98.6% Step Time Lambda 12600 6.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.20415e+02 8.19362e+02 5.62167e+01 1.55694e+02 8.27000e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.45989e+02 -9.43402e+03 -8.46914e+01 -8.12944e+02 -1.00662e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.35228e+03 1.81719e+03 -6.53510e+03 3.79437e+02 -1.48983e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12699 vol min/aver 0.771! load imb.: force 112.2% Step Time Lambda 12700 6.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.38374e+02 1.03908e+03 4.27621e+01 1.17865e+02 1.00251e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29966e+02 -9.43523e+03 -8.53315e+01 -7.81034e+02 5.51802e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.13274e+03 1.55887e+03 -6.57387e+03 3.25500e+02 -1.65228e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12799 vol min/aver 0.771! load imb.: force 111.6% Step Time Lambda 12800 6.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.01437e+02 8.53179e+02 1.57215e+01 1.69254e+02 7.66470e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.62378e+02 -9.40083e+03 -8.49845e+01 -8.47741e+02 1.10639e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.15383e+03 1.57457e+03 -6.57927e+03 3.28778e+02 -1.69347e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12899 vol min/aver 0.771! load imb.: force 112.0% Step Time Lambda 12900 6.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.88890e+02 7.71918e+02 3.33972e+01 1.44620e+02 1.36823e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09447e+02 -9.46545e+03 -8.44182e+01 -7.87361e+02 1.74785e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.35038e+03 1.77780e+03 -6.57258e+03 3.71214e+02 -1.75633e+03 DD load balancing is limited by minimum cell size in dimension X DD step 12999 vol min/aver 0.771! load imb.: force 119.2% Step Time Lambda 13000 6.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.21404e+02 8.02122e+02 4.56938e+01 1.27393e+02 7.88103e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39128e+02 -9.43712e+03 -8.43473e+01 -8.04937e+02 1.56776e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.29617e+03 1.71506e+03 -6.58111e+03 3.58113e+02 -1.40111e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13099 vol min/aver 0.772! load imb.: force 99.4% Step Time Lambda 13100 6.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.78770e+02 7.03272e+02 2.51841e+01 1.35023e+02 8.45907e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27843e+02 -9.37704e+03 -8.50612e+01 -8.09859e+02 1.84745e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.41710e+03 1.93076e+03 -6.48634e+03 4.03152e+02 -1.31834e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13199 vol min/aver 0.772! load imb.: force 99.1% Step Time Lambda 13200 6.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.98666e+02 8.00846e+02 1.38984e+01 1.38187e+02 8.45080e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31556e+02 -9.42817e+03 -8.54537e+01 -7.92363e+02 1.16150e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.32671e+03 1.85446e+03 -6.47225e+03 3.87221e+02 -1.73479e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13299 vol min/aver 0.772! load imb.: force 119.7% Step Time Lambda 13300 6.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.91015e+02 8.50362e+02 2.40235e+01 2.15130e+02 1.04205e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02527e+02 -9.44765e+03 -8.46593e+01 -7.76670e+02 -2.74804e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.32446e+03 2.04780e+03 -6.27667e+03 4.27590e+02 -3.28989e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13399 vol min/aver 0.772! load imb.: force 112.4% Step Time Lambda 13400 6.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.12583e+02 5.36789e+02 4.76033e+01 2.20025e+02 7.42699e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25461e+02 -9.41876e+03 -8.58311e+01 -7.77727e+02 5.51841e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.26504e+03 1.94737e+03 -6.31766e+03 4.06621e+02 -2.13218e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13499 vol min/aver 0.772! load imb.: force 111.5% Step Time Lambda 13500 6.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.64576e+02 9.41925e+02 5.79086e+01 1.69234e+02 8.57536e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29260e+02 -9.46138e+03 -8.72593e+01 -8.23586e+02 3.53597e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.12004e+03 1.70524e+03 -6.41479e+03 3.56063e+02 -1.46834e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13599 vol min/aver 0.772! load imb.: force 111.4% Step Time Lambda 13600 6.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.73287e+02 8.15895e+02 4.10756e+01 1.55276e+02 1.00631e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14481e+02 -9.41638e+03 -8.68258e+01 -8.20336e+02 1.15744e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.22174e+03 1.92912e+03 -6.29262e+03 4.02809e+02 -1.65054e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13699 vol min/aver 0.772! load imb.: force 110.3% Step Time Lambda 13700 6.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.04279e+02 7.94032e+02 4.33913e+01 9.98914e+01 9.06416e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.74287e+02 -9.39568e+03 -8.61683e+01 -7.74546e+02 3.54203e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.24633e+03 1.94535e+03 -6.30098e+03 4.06198e+02 -1.30989e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13799 vol min/aver 0.772! load imb.: force 112.1% Step Time Lambda 13800 6.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.22750e+02 7.80024e+02 3.05426e+01 9.67985e+01 8.38439e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15420e+02 -9.45593e+03 -8.69277e+01 -8.23610e+02 3.14491e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.33705e+03 1.99833e+03 -6.33872e+03 4.17262e+02 -9.74101e+02 DD load balancing is limited by minimum cell size in dimension X DD step 13899 vol min/aver 0.772! load imb.: force 114.9% Step Time Lambda 13900 6.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.36563e+02 6.87974e+02 4.04290e+01 1.30427e+02 6.97096e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25013e+02 -9.47921e+03 -8.76344e+01 -8.09838e+02 -1.96298e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.28853e+03 1.93319e+03 -6.35534e+03 4.03660e+02 -1.87334e+03 DD load balancing is limited by minimum cell size in dimension X DD step 13999 vol min/aver 0.772! load imb.: force 91.0% Step Time Lambda 14000 7.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.56930e+02 1.00736e+03 3.02031e+01 1.53685e+02 1.25056e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08188e+02 -9.44752e+03 -8.69758e+01 -8.17891e+02 6.15300e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.07035e+03 1.71854e+03 -6.35181e+03 3.58840e+02 -1.79825e+03 DD load balancing is limited by minimum cell size in dimension X DD step 14099 vol min/aver 0.773! load imb.: force 79.2% Step Time Lambda 14100 7.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.08351e+02 6.90271e+02 4.65592e+01 1.56957e+02 9.39517e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.78385e+02 -9.47872e+03 -8.55683e+01 -7.54379e+02 -5.95618e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.15015e+03 1.88301e+03 -6.26715e+03 3.93181e+02 -1.59354e+03 DD load balancing is limited by minimum cell size in dimension X DD step 14199 vol min/aver 0.773! load imb.: force 80.1% Step Time Lambda 14200 7.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.53716e+02 8.43755e+02 4.52263e+01 1.60336e+02 1.12883e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.78088e+02 -9.45845e+03 -8.53570e+01 -7.76088e+02 1.10790e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.22479e+03 1.97827e+03 -6.24652e+03 4.13072e+02 -5.62157e+02 DD load balancing is limited by minimum cell size in dimension X DD step 14299 vol min/aver 0.773! load imb.: force 81.8% Step Time Lambda 14300 7.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.69697e+02 6.51300e+02 4.22617e+01 1.86270e+02 7.05614e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.88748e+02 -9.43677e+03 -8.63950e+01 -8.06106e+02 -2.37034e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.22280e+03 2.11812e+03 -6.10468e+03 4.42274e+02 -1.78675e+03 DD load balancing is limited by minimum cell size in dimension X DD step 14399 vol min/aver 0.773! load imb.: force 100.3% Step Time Lambda 14400 7.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.57084e+02 8.29345e+02 2.06439e+01 1.52351e+02 8.30500e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23342e+02 -9.48144e+03 -8.60396e+01 -8.02177e+02 -9.30125e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.31314e+03 2.13652e+03 -6.17662e+03 4.46116e+02 -1.83630e+03 DD load balancing is limited by minimum cell size in dimension X DD step 14499 vol min/aver 0.773! load imb.: force 101.9% Step Time Lambda 14500 7.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.72702e+02 8.97697e+02 1.64916e+01 1.58086e+02 8.20521e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.58268e+02 -9.46238e+03 -8.60620e+01 -8.12340e+02 -2.24182e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.27773e+03 2.08168e+03 -6.19605e+03 4.34664e+02 -1.67858e+03 DD load balancing is limited by minimum cell size in dimension X DD step 14599 vol min/aver 0.773! load imb.: force 103.3% Step Time Lambda 14600 7.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.53337e+02 9.56709e+02 2.33270e+01 1.37764e+02 9.63694e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97614e+02 -9.45565e+03 -8.71376e+01 -7.65718e+02 4.82560e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.99513e+03 1.89328e+03 -6.10185e+03 3.95326e+02 -1.92913e+03 DD load balancing is limited by minimum cell size in dimension X DD step 14699 vol min/aver 0.773! load imb.: force 104.2% Step Time Lambda 14700 7.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.22357e+02 8.47734e+02 4.39469e+01 1.49690e+02 7.53508e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36713e+02 -9.49894e+03 -8.77098e+01 -7.85111e+02 -8.06768e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.20404e+03 2.74306e+03 -5.46098e+03 5.72764e+02 -5.04089e+03 DD load balancing is limited by minimum cell size in dimension X DD step 14799 vol min/aver 0.773! load imb.: force 114.7% Step Time Lambda 14800 7.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.78758e+02 1.08018e+03 7.19314e+01 2.09637e+02 2.35740e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.90875e+02 -9.48338e+03 -8.76550e+01 -9.15820e+02 7.81653e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.81192e+03 2.95935e+03 -4.85257e+03 6.17927e+02 1.06644e+02 DD load balancing is limited by minimum cell size in dimension X DD step 14899 vol min/aver 0.773! load imb.: force 88.8% Step Time Lambda 14900 7.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.74560e+02 1.04206e+03 5.39260e+01 1.75630e+02 9.51161e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.93496e+02 -9.40959e+03 -8.76151e+01 -7.51918e+02 -3.70134e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.51804e+03 2.56254e+03 -4.95550e+03 5.35071e+02 -2.03890e+03 DD load balancing is limited by minimum cell size in dimension X DD step 14999 vol min/aver 0.773! load imb.: force 102.0% Step Time Lambda 15000 7.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.82065e+02 1.09593e+03 5.00546e+01 2.38950e+02 1.89688e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26934e+02 -9.46078e+03 -8.88215e+01 -8.27217e+02 7.68903e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.79243e+03 2.68181e+03 -5.11062e+03 5.59974e+02 -6.22504e+02 DD load balancing is limited by minimum cell size in dimension X DD step 15099 vol min/aver 0.773! load imb.: force 104.9% Step Time Lambda 15100 7.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.69238e+02 1.09001e+03 4.47816e+01 2.39558e+02 9.33663e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.79196e+02 -9.46795e+03 -8.84453e+01 -7.57976e+02 2.24852e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.79598e+03 2.56696e+03 -5.22902e+03 5.35995e+02 -1.61246e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15199 vol min/aver 0.774! load imb.: force 83.8% Step Time Lambda 15200 7.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.75080e+02 1.12705e+03 5.36178e+01 2.08911e+02 1.37325e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.67672e+02 -9.49267e+03 -8.94122e+01 -8.62351e+02 -1.03518e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.87581e+03 2.51108e+03 -5.36473e+03 5.24326e+02 -1.81289e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15299 vol min/aver 0.774! load imb.: force 88.9% Step Time Lambda 15300 7.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.43378e+02 1.08253e+03 1.32635e+02 2.61963e+02 1.05566e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12017e+02 -9.50557e+03 -9.10009e+01 -7.60364e+02 1.25091e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.51872e+03 2.02676e+03 -5.49196e+03 4.23197e+02 -1.55849e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15399 vol min/aver 0.774! load imb.: force 83.7% Step Time Lambda 15400 7.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.93803e+02 9.54294e+02 6.94362e+01 1.69020e+02 1.16731e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44236e+02 -9.53132e+03 -8.97790e+01 -8.20740e+02 -1.53135e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.09585e+03 2.50465e+03 -5.59121e+03 5.22983e+02 -1.43905e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15499 vol min/aver 0.774! load imb.: force 89.7% Step Time Lambda 15500 7.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.43376e+02 8.98217e+02 7.94347e+01 1.93824e+02 1.79364e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35733e+02 -9.51889e+03 -9.02980e+01 -8.12432e+02 9.98549e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.09157e+03 2.41763e+03 -5.67394e+03 5.04813e+02 -1.17587e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15599 vol min/aver 0.774! load imb.: force 86.5% Step Time Lambda 15600 7.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.45072e+02 1.02467e+03 3.86318e+01 2.26978e+02 1.86870e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35634e+02 -9.52482e+03 -8.98472e+01 -7.89644e+02 1.02928e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.83616e+03 2.10923e+03 -5.72693e+03 4.40417e+02 -1.42004e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15699 vol min/aver 0.774! load imb.: force 87.5% Step Time Lambda 15700 7.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.36491e+02 1.14747e+03 6.70533e+01 2.17344e+02 1.79170e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12227e+02 -9.48688e+03 -9.02951e+01 -7.65298e+02 1.52684e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.78119e+03 2.24635e+03 -5.53484e+03 4.69049e+02 -1.00298e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15799 vol min/aver 0.774! load imb.: force 82.0% Step Time Lambda 15800 7.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.19758e+02 1.24244e+03 8.54419e+01 2.32848e+02 1.48431e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.54596e+02 -9.56270e+03 -8.96534e+01 -8.58083e+02 9.79942e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.52594e+03 2.14200e+03 -5.38393e+03 4.47261e+02 -1.73351e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15899 vol min/aver 0.774! load imb.: force 104.0% Step Time Lambda 15900 7.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.63143e+02 9.20073e+02 4.48580e+01 2.09989e+02 1.30773e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17191e+02 -9.52241e+03 -8.86069e+01 -7.59569e+02 2.67267e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.68189e+03 2.83729e+03 -4.84459e+03 5.92441e+02 -1.36500e+03 DD load balancing is limited by minimum cell size in dimension X DD step 15999 vol min/aver 0.774! load imb.: force 73.5% Step Time Lambda 16000 8.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.35779e+02 1.34483e+03 5.75074e+01 2.22188e+02 1.30864e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.60621e+02 -9.56249e+03 -8.88435e+01 -8.51761e+02 2.50506e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.34880e+03 2.33096e+03 -5.01783e+03 4.86717e+02 -2.12488e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16099 vol min/aver 0.774! load imb.: force 103.6% Step Time Lambda 16100 8.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.40493e+02 1.09609e+03 7.18470e+01 1.94530e+02 1.39882e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.91940e+02 -9.52109e+03 -8.80622e+01 -7.59503e+02 -3.66161e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.83754e+03 2.64652e+03 -5.19102e+03 5.52606e+02 -1.28027e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16199 vol min/aver 0.774! load imb.: force 113.9% Step Time Lambda 16200 8.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.27041e+02 1.27438e+03 5.82631e+01 1.73649e+02 1.07955e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42644e+02 -9.55755e+03 -8.84633e+01 -8.18492e+02 -1.99774e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.78257e+03 2.46277e+03 -5.31981e+03 5.14238e+02 -1.16988e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16299 vol min/aver 0.775! load imb.: force 83.3% Step Time Lambda 16300 8.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.07152e+03 1.11877e+03 3.20475e+01 1.84281e+02 1.00503e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.93096e+02 -9.55090e+03 -8.74292e+01 -7.48572e+02 9.18336e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.48576e+03 2.14449e+03 -5.34127e+03 4.47781e+02 -2.05364e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16399 vol min/aver 0.775! load imb.: force 82.0% Step Time Lambda 16400 8.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.40157e+02 1.00344e+03 4.27575e+01 2.23420e+02 1.48333e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11302e+02 -9.57088e+03 -8.78852e+01 -7.38083e+02 -1.45067e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.62889e+03 2.23831e+03 -5.39058e+03 4.67370e+02 -1.37663e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16499 vol min/aver 0.775! load imb.: force 104.1% Step Time Lambda 16500 8.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.46256e+02 1.06925e+03 7.26166e+01 1.95007e+02 1.20814e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34669e+02 -9.58002e+03 -8.82595e+01 -8.14121e+02 -1.99948e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.74579e+03 2.23345e+03 -5.51234e+03 4.66355e+02 -1.83885e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16599 vol min/aver 0.775! load imb.: force 92.1% Step Time Lambda 16600 8.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.70155e+02 1.11135e+03 3.68717e+01 2.28543e+02 1.19631e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27689e+02 -9.59161e+03 -8.74105e+01 -7.85846e+02 -5.25902e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.67115e+03 2.03856e+03 -5.63259e+03 4.25662e+02 -1.32183e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16699 vol min/aver 0.775! load imb.: force 105.0% Step Time Lambda 16700 8.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.88600e+02 9.52541e+02 2.70167e+01 1.66722e+02 1.23749e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01987e+02 -9.54500e+03 -8.83440e+01 -8.04654e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.07739e+03 2.47247e+03 -5.60491e+03 5.16265e+02 -1.54775e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16799 vol min/aver 0.775! load imb.: force 103.8% Step Time Lambda 16800 8.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.02229e+02 1.04592e+03 7.41928e+01 2.01345e+02 1.10648e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23268e+02 -9.57395e+03 -8.82528e+01 -8.04783e+02 -3.29229e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.80971e+03 2.11172e+03 -5.69799e+03 4.40938e+02 -1.64734e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16899 vol min/aver 0.775! load imb.: force 103.5% Step Time Lambda 16900 8.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.83849e+02 8.59015e+02 1.77669e+01 2.16956e+02 1.28835e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23012e+02 -9.49784e+03 -8.81088e+01 -8.10323e+02 -1.00655e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.16785e+03 2.35474e+03 -5.81311e+03 4.91682e+02 -1.19622e+03 DD load balancing is limited by minimum cell size in dimension X DD step 16999 vol min/aver 0.775! load imb.: force 103.0% Step Time Lambda 17000 8.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.41900e+02 7.88435e+02 7.77777e+01 1.61276e+02 7.21296e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90590e+02 -9.60987e+03 -8.87243e+01 -7.52060e+02 1.24672e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.00608e+03 2.04286e+03 -5.96322e+03 4.26558e+02 -2.48218e+03 DD load balancing is limited by minimum cell size in dimension X DD step 17099 vol min/aver 0.775! load imb.: force 102.8% Step Time Lambda 17100 8.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.93588e+02 8.78962e+02 8.24494e+01 2.40723e+02 2.19367e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40225e+02 -9.55226e+03 -8.89884e+01 -7.68805e+02 1.08633e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.84388e+03 1.76402e+03 -6.07985e+03 3.68337e+02 -9.09270e+02 DD load balancing is limited by minimum cell size in dimension X DD step 17199 vol min/aver 0.775! load imb.: force 111.6% Step Time Lambda 17200 8.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.62564e+02 7.76750e+02 1.51321e+01 1.92443e+02 1.26145e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48429e+02 -9.59951e+03 -8.82694e+01 -8.06611e+02 -2.89268e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.27582e+03 2.14227e+03 -6.13355e+03 4.47318e+02 -1.53358e+03 DD load balancing is limited by minimum cell size in dimension X DD step 17299 vol min/aver 0.775! load imb.: force 113.0% Step Time Lambda 17300 8.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.49361e+02 8.87229e+02 3.36459e+01 1.67489e+02 9.36064e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08210e+02 -9.62766e+03 -8.87218e+01 -7.87735e+02 1.94353e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.26263e+03 2.09019e+03 -6.17244e+03 4.36443e+02 -2.25230e+03 DD load balancing is limited by minimum cell size in dimension X DD step 17399 vol min/aver 0.776! load imb.: force 121.5% Step Time Lambda 17400 8.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.51270e+02 9.22564e+02 6.20260e+01 2.09658e+02 9.82879e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40549e+02 -9.60662e+03 -8.97990e+01 -8.30843e+02 1.62173e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14128e+03 1.96900e+03 -6.17228e+03 4.11138e+02 -1.20691e+03 DD load balancing is limited by minimum cell size in dimension X DD step 17499 vol min/aver 0.776! load imb.: force 118.5% Step Time Lambda 17500 8.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.65592e+02 9.63814e+02 2.05438e+01 2.02322e+02 1.09535e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26008e+02 -9.62893e+03 -8.84246e+01 -8.01892e+02 -1.04694e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.23248e+03 2.08244e+03 -6.15004e+03 4.34824e+02 -1.47493e+03 DD load balancing is limited by minimum cell size in dimension X DD step 17599 vol min/aver 0.776! load imb.: force 120.2% Step Time Lambda 17600 8.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.74154e+02 6.50382e+02 4.26044e+01 1.87451e+02 1.41006e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20401e+02 -9.57363e+03 -8.74101e+01 -8.20187e+02 -2.10715e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.26734e+03 2.08323e+03 -6.18410e+03 4.34989e+02 -7.68101e+02 DD load balancing is limited by minimum cell size in dimension X DD step 17699 vol min/aver 0.776! load imb.: force 106.8% Step Time Lambda 17700 8.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.28132e+02 9.91198e+02 1.79662e+01 1.58874e+02 8.94224e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01402e+02 -9.60472e+03 -8.69050e+01 -7.52622e+02 8.41692e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.04883e+03 1.77861e+03 -6.27022e+03 3.71383e+02 -1.49077e+03 DD load balancing is limited by minimum cell size in dimension X DD step 17799 vol min/aver 0.776! load imb.: force 89.0% Step Time Lambda 17800 8.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.79805e+02 8.52475e+02 1.00344e+01 1.37638e+02 1.10845e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15147e+02 -9.64234e+03 -8.73625e+01 -7.90680e+02 -1.08685e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.31553e+03 1.95511e+03 -6.36041e+03 4.08237e+02 -1.45217e+03 DD load balancing is limited by minimum cell size in dimension X DD step 17899 vol min/aver 0.776! load imb.: force 103.5% Step Time Lambda 17900 8.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.62313e+02 7.32954e+02 3.26672e+01 1.39326e+02 8.32748e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23553e+02 -9.64950e+03 -8.69600e+01 -7.78024e+02 -3.06879e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14346e+03 2.08942e+03 -6.05404e+03 4.36281e+02 -1.81598e+03 DD load balancing is limited by minimum cell size in dimension X DD step 17999 vol min/aver 0.776! load imb.: force 112.8% Step Time Lambda 18000 9.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.15878e+02 8.78144e+02 4.89000e+01 1.89072e+02 1.17601e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.89245e+02 -9.63921e+03 -8.80978e+01 -7.61145e+02 2.94164e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.04667e+03 1.94054e+03 -6.10613e+03 4.05195e+02 -6.31883e+02 DD load balancing is limited by minimum cell size in dimension X DD step 18099 vol min/aver 0.776! load imb.: force 112.5% Step Time Lambda 18100 9.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.24799e+02 6.85461e+02 3.90385e+01 1.42607e+02 5.98468e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22546e+02 -9.62142e+03 -8.78512e+01 -7.94889e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.42987e+03 2.21583e+03 -6.21404e+03 4.62676e+02 -1.83973e+03 DD load balancing is limited by minimum cell size in dimension X DD step 18199 vol min/aver 0.776! load imb.: force 118.8% Step Time Lambda 18200 9.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.46796e+02 8.63608e+02 4.35148e+01 2.07066e+02 1.13889e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12146e+02 -9.65311e+03 -8.83620e+01 -8.14983e+02 -6.62395e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.27606e+03 2.12985e+03 -6.14621e+03 4.44723e+02 -4.49482e+02 DD load balancing is limited by minimum cell size in dimension X DD step 18299 vol min/aver 0.776! load imb.: force 117.9% Step Time Lambda 18300 9.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.72100e+02 8.15943e+02 4.91107e+01 2.55065e+02 1.01693e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28331e+02 -9.64200e+03 -8.96325e+01 -7.95299e+02 -6.19372e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.21088e+03 2.15346e+03 -6.05743e+03 4.49652e+02 -2.32136e+03 DD load balancing is limited by minimum cell size in dimension X DD step 18399 vol min/aver 0.776! load imb.: force 89.2% Step Time Lambda 18400 9.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.75814e+02 9.29719e+02 7.01018e+01 1.64585e+02 9.63047e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29983e+02 -9.63024e+03 -8.90668e+01 -8.10331e+02 1.44407e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14869e+03 2.10056e+03 -6.04813e+03 4.38607e+02 -1.93728e+03 DD load balancing is limited by minimum cell size in dimension X DD step 18499 vol min/aver 0.777! load imb.: force 88.3% Step Time Lambda 18500 9.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.70253e+02 7.10303e+02 3.29716e+01 2.03974e+02 1.23152e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07766e+02 -9.60873e+03 -8.94291e+01 -7.98150e+02 5.18569e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14738e+03 2.18479e+03 -5.96259e+03 4.56195e+02 -2.03215e+03 DD load balancing is limited by minimum cell size in dimension X DD step 18599 vol min/aver 0.777! load imb.: force 116.3% Step Time Lambda 18600 9.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.22015e+02 8.74730e+02 3.95375e+01 2.13944e+02 1.27682e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.66747e+02 -9.63861e+03 -8.88222e+01 -8.44046e+02 -3.10738e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.22993e+03 2.21321e+03 -6.01672e+03 4.62129e+02 -6.00364e+02 DD load balancing is limited by minimum cell size in dimension X DD step 18699 vol min/aver 0.777! load imb.: force 100.9% Step Time Lambda 18700 9.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.21931e+02 8.79804e+02 7.43654e+01 2.23175e+02 6.94104e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06233e+02 -9.61717e+03 -8.85999e+01 -7.65637e+02 -6.38972e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.20288e+03 2.10261e+03 -6.10027e+03 4.39035e+02 -1.52625e+03 DD load balancing is limited by minimum cell size in dimension X DD step 18799 vol min/aver 0.777! load imb.: force 88.8% Step Time Lambda 18800 9.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.44286e+02 1.01842e+03 2.93612e+01 1.57691e+02 7.98802e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.74870e+02 -9.59342e+03 -8.82944e+01 -8.67120e+02 2.28377e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.14204e+03 1.98462e+03 -6.15742e+03 4.14398e+02 -1.55976e+03 DD load balancing is limited by minimum cell size in dimension X DD step 18899 vol min/aver 0.777! load imb.: force 88.5% Step Time Lambda 18900 9.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.26703e+02 7.44231e+02 1.40502e+01 1.59383e+02 9.32150e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14924e+02 -9.60095e+03 -8.90666e+01 -7.82701e+02 -2.07434e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.32228e+03 2.05342e+03 -6.26886e+03 4.28764e+02 -1.19149e+03 DD load balancing is limited by minimum cell size in dimension X DD step 18999 vol min/aver 0.777! load imb.: force 77.6% Step Time Lambda 19000 9.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.14847e+02 8.89802e+02 3.26849e+01 2.13811e+02 1.12294e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35355e+02 -9.61159e+03 -8.77640e+01 -7.93415e+02 1.00143e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.18396e+03 1.84944e+03 -6.33452e+03 3.86172e+02 -1.56504e+03 DD load balancing is limited by minimum cell size in dimension X DD step 19099 vol min/aver 0.777! load imb.: force 86.0% Step Time Lambda 19100 9.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.49013e+02 8.15943e+02 2.65067e+01 1.48872e+02 9.29940e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15826e+02 -9.63398e+03 -8.79516e+01 -7.67272e+02 -7.34953e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.44078e+03 1.98690e+03 -6.45389e+03 4.14874e+02 -9.79859e+02 DD load balancing is limited by minimum cell size in dimension X DD step 19199 vol min/aver 0.777! load imb.: force 89.4% Step Time Lambda 19200 9.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.93452e+02 9.01202e+02 2.07103e+01 1.91384e+02 1.51148e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42298e+02 -9.57549e+03 -8.87742e+01 -8.31835e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.19591e+03 1.70697e+03 -6.48894e+03 3.56425e+02 -1.36396e+03 DD load balancing is limited by minimum cell size in dimension X DD step 19299 vol min/aver 0.777! load imb.: force 89.1% Step Time Lambda 19300 9.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.94890e+02 7.57225e+02 5.99032e+01 1.85880e+02 9.19457e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23528e+02 -9.64120e+03 -8.86361e+01 -7.84671e+02 -2.50799e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.50365e+03 1.95168e+03 -6.55197e+03 4.07520e+02 -1.66888e+03 DD load balancing is limited by minimum cell size in dimension X DD step 19399 vol min/aver 0.777! load imb.: force 87.1% Step Time Lambda 19400 9.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.76479e+02 8.75863e+02 1.19695e+01 1.02261e+02 7.93801e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.65983e+02 -9.59811e+03 -8.84105e+01 -8.46551e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.42114e+03 1.82306e+03 -6.59807e+03 3.80665e+02 -1.62931e+03 DD load balancing is limited by minimum cell size in dimension X DD step 19499 vol min/aver 0.777! load imb.: force 86.5% Step Time Lambda 19500 9.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.17344e+02 7.19718e+02 1.64686e+01 1.76225e+02 1.33090e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38846e+02 -9.58792e+03 -8.87745e+01 -8.15352e+02 1.03109e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.58932e+03 1.95186e+03 -6.63746e+03 4.07557e+02 -8.70980e+02 DD load balancing is limited by minimum cell size in dimension X DD step 19599 vol min/aver 0.777! load imb.: force 86.8% Step Time Lambda 19600 9.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.93841e+02 7.00487e+02 2.68713e+01 1.18495e+02 1.02598e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42628e+02 -9.60199e+03 -8.94685e+01 -8.35328e+02 7.81285e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.54179e+03 1.86507e+03 -6.67673e+03 3.89435e+02 -2.16601e+03 DD load balancing is limited by minimum cell size in dimension X DD step 19699 vol min/aver 0.778! load imb.: force 88.5% Step Time Lambda 19700 9.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.95320e+02 8.33820e+02 3.09598e+01 1.35349e+02 1.02818e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.65534e+02 -9.64254e+03 -8.96729e+01 -8.52651e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.52107e+03 1.82932e+03 -6.69175e+03 3.81971e+02 -1.05432e+03 DD load balancing is limited by minimum cell size in dimension X DD step 19799 vol min/aver 0.778! load imb.: force 88.3% Step Time Lambda 19800 9.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.96273e+02 7.43755e+02 5.47254e+01 1.66350e+02 1.13900e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20035e+02 -9.62787e+03 -9.03140e+01 -7.98316e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.52147e+03 1.81423e+03 -6.70723e+03 3.78821e+02 -1.64722e+03 DD load balancing is limited by minimum cell size in dimension X DD step 19899 vol min/aver 0.778! load imb.: force 87.6% Step Time Lambda 19900 9.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.10056e+02 8.57600e+02 2.20417e+01 1.57132e+02 1.27507e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38718e+02 -9.63857e+03 -8.97056e+01 -7.91834e+02 -5.26946e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.40758e+03 1.65375e+03 -6.75382e+03 3.45312e+02 -1.06259e+03 DD load balancing is limited by minimum cell size in dimension X DD step 19999 vol min/aver 0.778! load imb.: force 87.4% Step Time Lambda 20000 10.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.58282e+02 6.56456e+02 9.26767e+00 1.26016e+02 7.63942e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20850e+02 -9.66933e+03 -8.94406e+01 -7.96578e+02 -2.10620e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.61019e+03 1.82932e+03 -6.78086e+03 3.81972e+02 -1.37594e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20099 vol min/aver 0.778! load imb.: force 87.2% Step Time Lambda 20100 10.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.43430e+02 9.72883e+02 1.03665e+01 1.00136e+02 6.01640e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27999e+02 -9.61224e+03 -8.94870e+01 -7.78717e+02 -3.62623e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.16909e+03 1.90294e+03 -6.26615e+03 3.97343e+02 -1.69078e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20199 vol min/aver 0.778! load imb.: force 86.6% Step Time Lambda 20200 10.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.59588e+02 7.56830e+02 1.60155e+01 9.32188e+01 1.20426e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31026e+02 -9.65258e+03 -9.03801e+01 -7.99245e+02 3.10618e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.46200e+03 2.11790e+03 -6.34409e+03 4.42229e+02 -1.22503e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20299 vol min/aver 0.778! load imb.: force 89.6% Step Time Lambda 20300 10.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.06778e+02 7.59736e+02 2.56663e+01 1.30917e+02 8.07422e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.46668e+02 -9.62951e+03 -8.98790e+01 -8.00587e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.46947e+03 2.09062e+03 -6.37884e+03 4.36533e+02 -1.44206e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20399 vol min/aver 0.778! load imb.: force 70.9% Step Time Lambda 20400 10.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.92378e+02 9.35097e+02 2.19497e+01 1.41815e+02 1.33054e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.55636e+02 -9.65176e+03 -9.02828e+01 -8.59257e+02 3.08236e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.31829e+03 1.89188e+03 -6.42642e+03 3.95033e+02 -1.42732e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20499 vol min/aver 0.778! load imb.: force 117.7% Step Time Lambda 20500 10.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.79769e+02 9.38113e+02 2.89006e+01 1.79268e+02 8.37171e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24267e+02 -9.58542e+03 -9.09026e+01 -8.18860e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.26114e+03 1.76451e+03 -6.49663e+03 3.68439e+02 -1.54677e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20599 vol min/aver 0.778! load imb.: force 95.8% Step Time Lambda 20600 10.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.73366e+02 9.54783e+02 2.56221e+01 1.78054e+02 1.49083e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.43961e+02 -9.66444e+03 -9.02669e+01 -8.38854e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.26869e+03 1.76871e+03 -6.49997e+03 3.69316e+02 -1.03463e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20699 vol min/aver 0.778! load imb.: force 103.3% Step Time Lambda 20700 10.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.16183e+02 7.67714e+02 3.46613e+01 1.45339e+02 1.00697e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15571e+02 -9.68185e+03 -9.14221e+01 -7.97586e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.39069e+03 1.85035e+03 -6.54033e+03 3.86363e+02 -1.59928e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20799 vol min/aver 0.778! load imb.: force 87.3% Step Time Lambda 20800 10.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.42451e+02 8.81692e+02 2.32177e+01 1.52710e+02 1.67199e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40534e+02 -9.62581e+03 -9.14193e+01 -8.02409e+02 3.41479e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.30842e+03 1.72914e+03 -6.57928e+03 3.61052e+02 -1.80008e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20899 vol min/aver 0.779! load imb.: force 88.1% Step Time Lambda 20900 10.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.28210e+02 8.96935e+02 5.25916e+01 1.32156e+02 1.04248e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.81223e+02 -9.65958e+03 -9.20023e+01 -7.77305e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.23352e+03 1.61400e+03 -6.61952e+03 3.37012e+02 -1.91784e+03 DD load balancing is limited by minimum cell size in dimension X DD step 20999 vol min/aver 0.779! load imb.: force 69.2% Step Time Lambda 21000 10.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.08074e+02 7.83762e+02 1.34398e+01 1.43033e+02 1.13175e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36137e+02 -9.65851e+03 -9.17375e+01 -8.23186e+02 -3.68197e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.37618e+03 1.72493e+03 -6.65125e+03 3.60175e+02 -1.02582e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21099 vol min/aver 0.779! load imb.: force 97.3% Step Time Lambda 21100 10.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.93342e+02 8.44301e+02 2.67993e+01 1.67082e+02 8.03400e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09960e+02 -9.65988e+03 -8.99865e+01 -7.78623e+02 -9.53025e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.40762e+03 1.73951e+03 -6.66812e+03 3.63217e+02 -1.98854e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21199 vol min/aver 0.779! load imb.: force 87.1% Step Time Lambda 21200 10.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.18737e+02 7.11490e+02 2.65150e+01 1.18930e+02 1.31611e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.88225e+02 -9.68732e+03 -8.92641e+01 -7.32306e+02 -6.91643e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.32030e+03 1.61258e+03 -6.70772e+03 3.36715e+02 -1.63571e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21299 vol min/aver 0.779! load imb.: force 96.7% Step Time Lambda 21300 10.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.61410e+02 6.73435e+02 1.98897e+01 1.44181e+02 1.13754e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23333e+02 -9.69343e+03 -8.90124e+01 -7.77548e+02 -6.87241e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.62467e+03 1.91261e+03 -6.71207e+03 3.99362e+02 -1.17763e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21399 vol min/aver 0.779! load imb.: force 68.7% Step Time Lambda 21400 10.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.04037e+02 8.23889e+02 2.48447e+01 1.52794e+02 9.63417e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23608e+02 -9.70925e+03 -8.96732e+01 -7.67740e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.54115e+03 1.78949e+03 -6.75166e+03 3.73655e+02 -1.22486e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21499 vol min/aver 0.779! load imb.: force 86.2% Step Time Lambda 21500 10.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.85580e+02 8.28688e+02 7.52580e+01 1.74164e+02 1.05948e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41984e+02 -9.69016e+03 -9.13535e+01 -8.21766e+02 3.02979e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.48862e+03 1.70499e+03 -6.78363e+03 3.56010e+02 -1.35341e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21599 vol min/aver 0.779! load imb.: force 83.6% Step Time Lambda 21600 10.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.94969e+02 8.09364e+02 3.26928e+01 1.46205e+02 6.13882e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48897e+02 -9.71246e+03 -9.22547e+01 -8.19733e+02 2.15712e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.52877e+03 1.72985e+03 -6.79893e+03 3.61201e+02 -1.97808e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21699 vol min/aver 0.779! load imb.: force 98.4% Step Time Lambda 21700 10.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.45369e+02 7.25036e+02 8.67942e+00 1.51265e+02 1.34783e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.60391e+02 -9.65863e+03 -9.31360e+01 -8.14548e+02 4.30356e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.33649e+03 1.56340e+03 -6.77309e+03 3.26446e+02 -1.60960e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21799 vol min/aver 0.779! load imb.: force 88.3% Step Time Lambda 21800 10.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.54565e+02 8.62095e+02 4.11346e+01 1.19403e+02 1.16254e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28310e+02 -9.69270e+03 -9.29062e+01 -8.04389e+02 2.05921e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.46617e+03 1.75725e+03 -6.70892e+03 3.66923e+02 -1.11714e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21899 vol min/aver 0.779! load imb.: force 88.0% Step Time Lambda 21900 10.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.57149e+02 8.57520e+02 5.68787e+01 1.27976e+02 1.38237e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01060e+02 -9.69223e+03 -9.16599e+01 -7.31975e+02 1.28023e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.27576e+03 1.70313e+03 -6.57263e+03 3.55622e+02 -1.30820e+03 DD load balancing is limited by minimum cell size in dimension X DD step 21999 vol min/aver 0.779! load imb.: force 90.7% Step Time Lambda 22000 11.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.26875e+02 7.66100e+02 4.55069e+01 1.30026e+02 1.04372e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21474e+02 -9.71233e+03 -9.20669e+01 -7.89565e+02 -1.02170e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.30982e+03 1.72470e+03 -6.58513e+03 3.60125e+02 -1.65216e+03 DD load balancing is limited by minimum cell size in dimension X DD step 22099 vol min/aver 0.780! load imb.: force 80.5% Step Time Lambda 22100 11.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.91509e+02 5.95780e+02 4.65121e+01 1.35775e+02 1.25726e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12212e+02 -9.68383e+03 -9.18202e+01 -7.91898e+02 -1.41198e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86145e+03 2.25854e+03 -6.60291e+03 4.71594e+02 -8.47729e+02 DD load balancing is limited by minimum cell size in dimension X DD step 22199 vol min/aver 0.780! load imb.: force 91.0% Step Time Lambda 22200 11.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.71699e+02 7.03361e+02 2.90917e+01 1.02530e+02 5.18283e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17874e+02 -9.69041e+03 -9.13514e+01 -7.81680e+02 -8.91800e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.68715e+03 2.03013e+03 -6.65702e+03 4.23901e+02 -2.02733e+03 DD load balancing is limited by minimum cell size in dimension X DD step 22299 vol min/aver 0.780! load imb.: force 90.5% Step Time Lambda 22300 11.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.88774e+02 6.48062e+02 2.36714e+01 1.57065e+02 1.40743e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12627e+02 -9.68259e+03 -9.13659e+01 -7.78457e+02 -3.66379e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.58513e+03 1.89046e+03 -6.69468e+03 3.94736e+02 -9.12602e+02 DD load balancing is limited by minimum cell size in dimension X DD step 22399 vol min/aver 0.780! load imb.: force 118.0% Step Time Lambda 22400 11.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.67281e+02 9.09034e+02 4.69041e+01 1.26190e+02 1.16825e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06159e+02 -9.70657e+03 -9.19121e+01 -7.73606e+02 2.86245e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.39683e+03 1.64837e+03 -6.74846e+03 3.44188e+02 -1.10557e+03 DD load balancing is limited by minimum cell size in dimension X DD step 22499 vol min/aver 0.780! load imb.: force 122.8% Step Time Lambda 22500 11.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.23005e+02 8.29199e+02 5.99541e+01 1.49632e+02 1.06925e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02243e+02 -9.62396e+03 -9.09162e+01 -7.96333e+02 3.81289e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.23644e+03 1.47099e+03 -6.76545e+03 3.07150e+02 -1.31898e+03 DD load balancing is limited by minimum cell size in dimension X DD step 22599 vol min/aver 0.780! load imb.: force 121.7% Step Time Lambda 22600 11.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.97652e+02 6.69190e+02 2.32333e+01 1.72816e+02 1.02565e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48907e+02 -9.68536e+03 -9.10219e+01 -8.11118e+02 -4.77760e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.57792e+03 1.77841e+03 -6.79950e+03 3.71342e+02 -1.35333e+03 DD load balancing is limited by minimum cell size in dimension X DD step 22699 vol min/aver 0.780! load imb.: force 109.4% Step Time Lambda 22700 11.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.36856e+02 6.02183e+02 3.70738e+00 1.17674e+02 1.24097e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13865e+02 -9.67699e+03 -8.93486e+01 -7.88567e+02 -4.89290e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.66141e+03 1.83837e+03 -6.82305e+03 3.83860e+02 -1.50275e+03 DD load balancing is limited by minimum cell size in dimension X DD step 22799 vol min/aver 0.780! load imb.: force 101.3% Step Time Lambda 22800 11.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.35638e+02 8.63782e+02 2.42899e+01 1.69508e+02 1.29248e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10275e+02 -9.74219e+03 -8.96095e+01 -7.88958e+02 1.00486e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.38701e+03 1.57637e+03 -6.81064e+03 3.29154e+02 -8.42497e+02 DD load balancing is limited by minimum cell size in dimension X DD step 22899 vol min/aver 0.780! load imb.: force 100.5% Step Time Lambda 22900 11.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.25719e+02 7.17526e+02 1.98440e+01 1.34249e+02 1.03864e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.83094e+02 -9.71783e+03 -8.92661e+01 -7.52811e+02 -3.60961e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.57922e+03 1.81829e+03 -6.76093e+03 3.79669e+02 -1.33252e+03 DD load balancing is limited by minimum cell size in dimension X DD step 22999 vol min/aver 0.780! load imb.: force 99.2% Step Time Lambda 23000 11.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.16232e+02 5.43668e+02 1.44023e+01 1.80362e+02 1.01519e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99528e+02 -9.71939e+03 -9.13529e+01 -7.50191e+02 2.05856e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.60316e+03 1.80108e+03 -6.80208e+03 3.76074e+02 -1.84257e+03 DD load balancing is limited by minimum cell size in dimension X DD step 23099 vol min/aver 0.780! load imb.: force 97.6% Step Time Lambda 23100 11.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.98439e+02 7.33612e+02 5.39007e+01 1.52654e+02 1.49216e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03020e+02 -9.70502e+03 -9.12261e+01 -7.49439e+02 -1.33326e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.45618e+03 1.65122e+03 -6.80496e+03 3.44783e+02 -1.01112e+03 DD load balancing is limited by minimum cell size in dimension X DD step 23199 vol min/aver 0.780! load imb.: force 95.9% Step Time Lambda 23200 11.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.65375e+02 8.76692e+02 5.59589e+01 1.64999e+02 1.31345e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.86895e+02 -9.74995e+03 -9.18267e+01 -7.62702e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.22322e+03 1.37423e+03 -6.84898e+03 2.86947e+02 -1.59687e+03 DD load balancing is limited by minimum cell size in dimension X DD step 23299 vol min/aver 0.781! load imb.: force 95.6% Step Time Lambda 23300 11.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.26871e+02 7.39897e+02 1.67238e+01 1.34256e+02 9.12422e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18692e+02 -9.73576e+03 -9.16488e+01 -7.85762e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.28549e+03 1.46498e+03 -6.82051e+03 3.05896e+02 -1.05847e+03 DD load balancing is limited by minimum cell size in dimension X DD step 23399 vol min/aver 0.781! load imb.: force 114.8% Step Time Lambda 23400 11.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.75945e+02 6.42973e+02 1.76178e+01 1.53569e+02 1.51480e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.56275e+02 -9.71050e+03 -9.24196e+01 -8.37011e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.54207e+03 1.71760e+03 -6.82447e+03 3.58644e+02 -8.77945e+02 DD load balancing is limited by minimum cell size in dimension X DD step 23499 vol min/aver 0.781! load imb.: force 117.2% Step Time Lambda 23500 11.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.04644e+02 8.42326e+02 4.21360e+01 1.49828e+02 1.17598e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29874e+02 -9.71208e+03 -9.34457e+01 -7.74677e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.39380e+03 1.51778e+03 -6.87601e+03 3.16921e+02 -1.33903e+03 DD load balancing is limited by minimum cell size in dimension X DD step 23599 vol min/aver 0.781! load imb.: force 121.1% Step Time Lambda 23600 11.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.32692e+02 8.68232e+02 5.21214e+01 1.40043e+02 8.42408e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17410e+02 -9.67529e+03 -9.26579e+01 -8.16081e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.48929e+03 1.56133e+03 -6.92796e+03 3.26014e+02 -9.89412e+02 DD load balancing is limited by minimum cell size in dimension X DD step 23699 vol min/aver 0.781! load imb.: force 99.4% Step Time Lambda 23700 11.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.79013e+02 7.76290e+02 3.07719e+01 1.39219e+02 1.08678e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19573e+02 -9.72794e+03 -9.22670e+01 -8.19127e+02 3.79019e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.58575e+03 1.65714e+03 -6.92861e+03 3.46019e+02 -1.63036e+03 DD load balancing is limited by minimum cell size in dimension X DD step 23799 vol min/aver 0.781! load imb.: force 87.8% Step Time Lambda 23800 11.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.28979e+02 7.76257e+02 4.34590e+01 1.14480e+02 1.03676e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.98533e+02 -9.73790e+03 -9.20259e+01 -7.76947e+02 7.06597e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.73442e+03 1.90176e+03 -6.83266e+03 3.97096e+02 -1.62513e+03 DD load balancing is limited by minimum cell size in dimension X DD step 23899 vol min/aver 0.781! load imb.: force 90.4% Step Time Lambda 23900 11.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.32718e+02 8.52025e+02 1.56561e+01 1.36375e+02 9.14343e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00371e+02 -9.73210e+03 -9.09958e+01 -7.61444e+02 1.56022e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.55440e+03 1.69036e+03 -6.86404e+03 3.52956e+02 -1.22892e+03 DD load balancing is limited by minimum cell size in dimension X DD step 23999 vol min/aver 0.781! load imb.: force 89.1% Step Time Lambda 24000 12.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.33057e+02 7.39887e+02 2.64724e+01 1.43929e+02 1.04053e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33903e+02 -9.74968e+03 -9.06980e+01 -8.05870e+02 2.03518e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.66291e+03 1.77004e+03 -6.89287e+03 3.69593e+02 -1.62062e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24099 vol min/aver 0.781! load imb.: force 89.2% Step Time Lambda 24100 12.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.43329e+02 7.82039e+02 5.22143e+01 9.82665e+01 1.13906e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44073e+02 -9.73032e+03 -9.14147e+01 -8.01843e+02 1.18691e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.48856e+03 1.60463e+03 -6.88393e+03 3.35055e+02 -1.28156e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24199 vol min/aver 0.781! load imb.: force 89.8% Step Time Lambda 24200 12.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.27255e+02 6.35504e+02 6.80273e+01 1.47268e+02 1.18193e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17469e+02 -9.75201e+03 -9.05098e+01 -7.82763e+02 3.08310e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.60849e+03 1.79094e+03 -6.81754e+03 3.73958e+02 -1.43734e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24299 vol min/aver 0.781! load imb.: force 89.5% Step Time Lambda 24300 12.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.38405e+02 7.95634e+02 1.80528e+01 1.36749e+02 1.56084e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41538e+02 -9.71041e+03 -8.99343e+01 -7.83118e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.49700e+03 1.63462e+03 -6.86238e+03 3.41316e+02 -1.30215e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24399 vol min/aver 0.781! load imb.: force 89.1% Step Time Lambda 24400 12.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.27385e+02 6.38755e+02 4.93993e+01 1.62611e+02 6.83571e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.92941e+02 -9.74419e+03 -9.00767e+01 -7.38044e+02 4.64874e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.63240e+03 1.69704e+03 -6.93535e+03 3.54351e+02 -1.29154e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24499 vol min/aver 0.781! load imb.: force 102.2% Step Time Lambda 24500 12.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.80988e+02 7.09969e+02 4.92453e+01 1.25526e+02 1.22946e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40003e+02 -9.72867e+03 -8.98346e+01 -7.76078e+02 2.95363e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.36295e+03 1.45371e+03 -6.90924e+03 3.03541e+02 -1.87815e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24599 vol min/aver 0.781! load imb.: force 102.6% Step Time Lambda 24600 12.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.89903e+02 6.84188e+02 5.23143e+01 1.43983e+02 1.13705e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.91538e+02 -9.75188e+03 -8.99067e+01 -7.08440e+02 1.09790e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.67349e+03 1.75953e+03 -6.91396e+03 3.67398e+02 -1.00128e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24699 vol min/aver 0.782! load imb.: force 102.6% Step Time Lambda 24700 12.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.46899e+02 6.90228e+02 4.56072e+01 1.34307e+02 1.05098e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08901e+02 -9.74808e+03 -9.05505e+01 -7.69046e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.57664e+03 1.64474e+03 -6.93189e+03 3.43431e+02 -1.52996e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24799 vol min/aver 0.782! load imb.: force 103.3% Step Time Lambda 24800 12.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53731e+02 7.02395e+02 1.69345e+01 1.22333e+02 1.35099e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40545e+02 -9.76360e+03 -9.06642e+01 -7.61859e+02 2.52242e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74257e+03 1.79679e+03 -6.94577e+03 3.75180e+02 -9.74958e+02 DD load balancing is limited by minimum cell size in dimension X DD step 24899 vol min/aver 0.782! load imb.: force 100.6% Step Time Lambda 24900 12.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.23882e+02 7.04623e+02 2.11617e+01 1.34222e+02 1.10877e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24870e+02 -9.77906e+03 -9.00308e+01 -7.61426e+02 1.93563e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.70894e+03 1.73541e+03 -6.97353e+03 3.62362e+02 -1.03142e+03 DD load balancing is limited by minimum cell size in dimension X DD step 24999 vol min/aver 0.782! load imb.: force 99.6% Step Time Lambda 25000 12.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.50643e+02 5.33926e+02 2.29130e+01 1.24545e+02 1.06690e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03603e+02 -9.76293e+03 -9.08796e+01 -7.20494e+02 -1.02665e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.83301e+03 1.86768e+03 -6.96533e+03 3.89981e+02 -1.58617e+03 DD load balancing is limited by minimum cell size in dimension X DD step 25099 vol min/aver 0.782! load imb.: force 87.6% Step Time Lambda 25100 12.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.39706e+02 8.68291e+02 1.21669e+01 1.15345e+02 9.90663e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29586e+02 -9.74747e+03 -9.15206e+01 -7.77443e+02 -1.55209e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.55382e+03 1.64902e+03 -6.90480e+03 3.44324e+02 -1.57498e+03 DD load balancing is limited by minimum cell size in dimension X DD step 25199 vol min/aver 0.782! load imb.: force 86.1% Step Time Lambda 25200 12.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.27393e+02 6.22290e+02 7.14654e+01 1.47941e+02 7.36518e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01854e+02 -9.76012e+03 -9.22120e+01 -7.56920e+02 -1.20062e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.66586e+03 1.73785e+03 -6.92801e+03 3.62871e+02 -1.57701e+03 DD load balancing is limited by minimum cell size in dimension X DD step 25299 vol min/aver 0.782! load imb.: force 86.9% Step Time Lambda 25300 12.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.68202e+02 7.30139e+02 4.67364e+01 1.52813e+02 1.34773e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26967e+02 -9.67235e+03 -9.08787e+01 -8.44906e+02 2.51867e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.44598e+03 1.51206e+03 -6.93392e+03 3.15726e+02 -1.49479e+03 DD load balancing is limited by minimum cell size in dimension X DD step 25399 vol min/aver 0.782! load imb.: force 87.0% Step Time Lambda 25400 12.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.25757e+02 6.44824e+02 2.82567e+01 1.29670e+02 7.36700e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15767e+02 -9.73873e+03 -8.97781e+01 -8.12026e+02 1.62490e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.62258e+03 1.62253e+03 -7.00005e+03 3.38792e+02 -1.77424e+03 DD load balancing is limited by minimum cell size in dimension X DD step 25499 vol min/aver 0.782! load imb.: force 111.8% Step Time Lambda 25500 12.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.63720e+02 6.74495e+02 2.99081e+01 1.23501e+02 1.30974e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.56915e+02 -9.74140e+03 -8.90388e+01 -8.57173e+02 -1.53608e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.80964e+03 1.76071e+03 -7.04893e+03 3.67645e+02 -1.08733e+03 DD load balancing is limited by minimum cell size in dimension X DD step 25599 vol min/aver 0.782! load imb.: force 95.8% Step Time Lambda 25600 12.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.81052e+02 7.58351e+02 1.43726e+01 9.88872e+01 8.99489e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27961e+02 -9.75112e+03 -9.08463e+01 -7.73125e+02 3.51119e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84100e+03 1.76142e+03 -7.07958e+03 3.67794e+02 -7.99119e+02 DD load balancing is limited by minimum cell size in dimension X DD step 25699 vol min/aver 0.782! load imb.: force 87.8% Step Time Lambda 25700 12.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.60878e+02 8.78334e+02 2.79007e+01 1.20070e+02 9.61571e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22705e+02 -9.77687e+03 -9.10666e+01 -7.70104e+02 -2.50898e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.63450e+03 1.58399e+03 -7.05052e+03 3.30744e+02 -1.20130e+03 DD load balancing is limited by minimum cell size in dimension X DD step 25799 vol min/aver 0.782! load imb.: force 87.2% Step Time Lambda 25800 12.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.04026e+02 5.25713e+02 6.01650e+01 1.62633e+02 1.03919e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06180e+02 -9.74323e+03 -9.01306e+01 -7.42982e+02 2.68596e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.61102e+03 1.61418e+03 -6.99684e+03 3.37049e+02 -1.57746e+03 DD load balancing is limited by minimum cell size in dimension X DD step 25899 vol min/aver 0.782! load imb.: force 103.2% Step Time Lambda 25900 12.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.72807e+02 8.38540e+02 3.00978e+01 1.55297e+02 1.35760e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08966e+02 -9.76603e+03 -9.05947e+01 -7.60764e+02 2.83046e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.47309e+03 1.52142e+03 -6.95166e+03 3.17681e+02 -8.70607e+02 DD load balancing is limited by minimum cell size in dimension X DD step 25999 vol min/aver 0.783! load imb.: force 114.4% Step Time Lambda 26000 13.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.11574e+02 7.66889e+02 3.36962e+01 1.32161e+02 1.57494e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11986e+02 -9.78179e+03 -9.00315e+01 -7.42844e+02 -1.00375e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.60186e+03 1.72732e+03 -6.87454e+03 3.60673e+02 -1.34275e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26099 vol min/aver 0.783! load imb.: force 99.1% Step Time Lambda 26100 13.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.73932e+02 7.27273e+02 1.66718e+01 1.38015e+02 1.01271e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39579e+02 -9.75189e+03 -9.06132e+01 -7.80528e+02 9.80845e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.62530e+03 1.79119e+03 -6.83411e+03 3.74010e+02 -1.38082e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26199 vol min/aver 0.783! load imb.: force 97.1% Step Time Lambda 26200 13.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.93953e+02 7.29384e+02 2.48978e+01 1.56727e+02 9.03967e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15994e+02 -9.77237e+03 -8.92840e+01 -7.61172e+02 1.38270e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.71009e+03 1.82940e+03 -6.88069e+03 3.81988e+02 -1.66436e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26299 vol min/aver 0.783! load imb.: force 96.8% Step Time Lambda 26300 13.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.41716e+02 7.20120e+02 1.93070e+01 1.47677e+02 1.03261e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39918e+02 -9.79066e+03 -8.94016e+01 -7.91659e+02 -1.51469e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.70124e+03 1.79541e+03 -6.90583e+03 3.74891e+02 -1.16049e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26399 vol min/aver 0.783! load imb.: force 89.1% Step Time Lambda 26400 13.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.98620e+02 9.42892e+02 3.71036e+01 1.32344e+02 1.15284e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11477e+02 -9.79072e+03 -8.98607e+01 -7.27259e+02 -1.03736e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.37116e+03 1.48429e+03 -6.88687e+03 3.09927e+02 -2.00723e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26499 vol min/aver 0.783! load imb.: force 86.8% Step Time Lambda 26500 13.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.08423e+02 6.59511e+02 1.85920e+01 1.46372e+02 1.48228e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.43830e+02 -9.76092e+03 -9.12878e+01 -8.10001e+02 -9.68288e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.73822e+03 1.85540e+03 -6.88282e+03 3.87417e+02 -1.34254e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26599 vol min/aver 0.783! load imb.: force 86.5% Step Time Lambda 26600 13.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.09003e+02 7.73687e+02 2.61173e+01 1.20215e+02 1.15118e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.76270e+02 -9.74830e+03 -9.23816e+01 -7.08644e+02 -3.07150e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.63199e+03 1.79757e+03 -6.83442e+03 3.75342e+02 -1.20048e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26699 vol min/aver 0.783! load imb.: force 87.6% Step Time Lambda 26700 13.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.20571e+02 7.64087e+02 7.39004e+01 1.55413e+02 7.01558e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33634e+02 -9.79644e+03 -9.21487e+01 -7.85913e+02 -2.20832e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.65676e+03 1.83590e+03 -6.82086e+03 3.83346e+02 -1.62889e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26799 vol min/aver 0.783! load imb.: force 95.6% Step Time Lambda 26800 13.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.58907e+02 7.77393e+02 3.71995e+01 1.42732e+02 1.65137e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32548e+02 -9.75880e+03 -9.19978e+01 -7.68144e+02 1.00226e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.60402e+03 1.73681e+03 -6.86721e+03 3.62655e+02 -9.92494e+02 DD load balancing is limited by minimum cell size in dimension X DD step 26899 vol min/aver 0.783! load imb.: force 118.5% Step Time Lambda 26900 13.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.40750e+02 8.01767e+02 2.04507e+01 1.05338e+02 1.50673e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48240e+02 -9.78745e+03 -9.16974e+01 -8.04824e+02 4.49179e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.71226e+03 1.80360e+03 -6.90866e+03 3.76601e+02 -1.05837e+03 DD load balancing is limited by minimum cell size in dimension X DD step 26999 vol min/aver 0.783! load imb.: force 120.3% Step Time Lambda 27000 13.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.91570e+02 6.69025e+02 2.02793e+01 1.18886e+02 8.74931e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18968e+02 -9.78769e+03 -9.21628e+01 -7.66250e+02 -1.04522e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84092e+03 1.90796e+03 -6.93296e+03 3.98392e+02 -1.21111e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27099 vol min/aver 0.783! load imb.: force 98.6% Step Time Lambda 27100 13.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.39872e+02 7.98260e+02 6.95559e+00 1.27310e+02 1.14547e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28789e+02 -9.78788e+03 -9.06579e+01 -7.97546e+02 -1.54839e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.66189e+03 1.71513e+03 -6.94676e+03 3.58128e+02 -1.28222e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27199 vol min/aver 0.783! load imb.: force 97.4% Step Time Lambda 27200 13.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.62619e+02 6.84244e+02 3.68983e+01 1.15972e+02 9.70135e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14107e+02 -9.78657e+03 -8.95159e+01 -7.78867e+02 1.11318e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74299e+03 1.77793e+03 -6.96506e+03 3.71241e+02 -1.74342e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27299 vol min/aver 0.784! load imb.: force 112.5% Step Time Lambda 27300 13.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.53464e+02 7.56389e+02 5.34333e+01 1.78022e+02 1.24911e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94287e+02 -9.78856e+03 -8.87208e+01 -7.71072e+02 -4.62287e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.48831e+03 1.58583e+03 -6.90247e+03 3.31130e+02 -1.00975e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27399 vol min/aver 0.784! load imb.: force 111.0% Step Time Lambda 27400 13.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.60869e+02 8.56945e+02 4.93514e+01 1.36898e+02 1.02440e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.64547e+02 -9.82193e+03 -8.81011e+01 -7.25321e+02 1.21642e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.46308e+03 1.53736e+03 -6.92573e+03 3.21008e+02 -1.48986e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27499 vol min/aver 0.784! load imb.: force 116.8% Step Time Lambda 27500 13.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.78884e+02 6.97579e+02 5.71736e+01 1.55890e+02 1.96882e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16142e+02 -9.73594e+03 -8.80216e+01 -7.93960e+02 -9.95310e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.51637e+03 1.57008e+03 -6.94629e+03 3.27840e+02 -6.89792e+02 DD load balancing is limited by minimum cell size in dimension X DD step 27599 vol min/aver 0.784! load imb.: force 117.8% Step Time Lambda 27600 13.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.92272e+02 7.20516e+02 3.78241e+01 1.69435e+02 1.08279e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07286e+02 -9.79110e+03 -8.94505e+01 -7.75727e+02 1.62355e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.71904e+03 1.75567e+03 -6.96337e+03 3.66593e+02 -1.11954e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27699 vol min/aver 0.784! load imb.: force 115.3% Step Time Lambda 27700 13.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.02277e+02 7.87450e+02 3.82240e+01 1.68172e+02 1.23192e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27122e+02 -9.80537e+03 -8.94677e+01 -8.20510e+02 2.49520e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.56641e+03 1.58932e+03 -6.97710e+03 3.31858e+02 -1.57407e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27799 vol min/aver 0.784! load imb.: force 100.3% Step Time Lambda 27800 13.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.22954e+02 7.13443e+02 5.66778e+01 1.66576e+02 8.60667e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99397e+02 -9.79129e+03 -8.91877e+01 -7.76916e+02 5.40777e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.80688e+03 1.81384e+03 -6.99303e+03 3.78740e+02 -1.05096e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27899 vol min/aver 0.784! load imb.: force 97.9% Step Time Lambda 27900 13.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.51105e+02 7.27715e+02 7.50542e+01 1.42924e+02 1.34372e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29589e+02 -9.78146e+03 -8.82619e+01 -8.29379e+02 2.32038e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.63832e+03 1.61565e+03 -7.02267e+03 3.37355e+02 -1.08757e+03 DD load balancing is limited by minimum cell size in dimension X DD step 27999 vol min/aver 0.784! load imb.: force 98.8% Step Time Lambda 28000 14.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.35985e+02 7.18005e+02 2.72984e+01 2.13384e+02 7.09040e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.91728e+02 -9.83005e+03 -8.91202e+01 -7.51683e+02 2.96019e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.71059e+03 1.66028e+03 -7.05031e+03 3.46675e+02 -1.63949e+03 DD load balancing is limited by minimum cell size in dimension X DD step 28099 vol min/aver 0.784! load imb.: force 96.9% Step Time Lambda 28100 14.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.45844e+02 7.43502e+02 4.27905e+01 1.64846e+02 1.21703e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08325e+02 -9.74160e+03 -9.05761e+01 -7.86647e+02 -6.67116e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.69848e+03 1.65703e+03 -7.04145e+03 3.45996e+02 -9.65295e+02 DD load balancing is limited by minimum cell size in dimension X DD step 28199 vol min/aver 0.784! load imb.: force 96.6% Step Time Lambda 28200 14.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.11771e+02 6.48005e+02 6.57348e+01 1.63195e+02 6.93780e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.62070e+02 -9.78465e+03 -9.10144e+01 -7.12702e+02 2.55007e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.66567e+03 1.66771e+03 -6.99796e+03 3.48225e+02 -1.15440e+03 DD load balancing is limited by minimum cell size in dimension X DD step 28299 vol min/aver 0.784! load imb.: force 110.3% Step Time Lambda 28300 14.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.89291e+02 8.01835e+02 1.96670e+01 1.32651e+02 1.44282e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37452e+02 -9.78025e+03 -9.10751e+01 -8.38682e+02 9.68475e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.68386e+03 1.69306e+03 -6.99080e+03 3.53520e+02 -6.34165e+02 DD load balancing is limited by minimum cell size in dimension X DD step 28399 vol min/aver 0.784! load imb.: force 116.9% Step Time Lambda 28400 14.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.27644e+02 8.17376e+02 3.03085e+01 1.96814e+02 8.45397e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97588e+02 -9.78310e+03 -9.17382e+01 -7.81713e+02 -1.00052e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.70328e+03 1.74660e+03 -6.95669e+03 3.64698e+02 -8.27687e+02 DD load balancing is limited by minimum cell size in dimension X DD step 28499 vol min/aver 0.784! load imb.: force 117.2% Step Time Lambda 28500 14.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.88149e+02 7.06146e+02 1.23249e+01 1.96838e+02 1.36133e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.93053e+02 -9.82774e+03 -9.33433e+01 -7.61440e+02 5.11439e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74936e+03 1.73335e+03 -7.01601e+03 3.61933e+02 -9.47694e+02 DD load balancing is limited by minimum cell size in dimension X DD step 28599 vol min/aver 0.784! load imb.: force 115.3% Step Time Lambda 28600 14.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.69246e+02 5.93526e+02 3.17378e+01 1.96172e+02 7.29996e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.95953e+02 -9.74167e+03 -9.22291e+01 -7.74283e+02 -3.55519e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.75210e+03 1.71602e+03 -7.03608e+03 3.58313e+02 -9.84687e+02 DD load balancing is limited by minimum cell size in dimension X DD step 28699 vol min/aver 0.784! load imb.: force 116.1% Step Time Lambda 28700 14.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.64128e+02 7.70821e+02 1.94211e+01 1.91424e+02 9.04978e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04074e+02 -9.80509e+03 -9.27974e+01 -7.88981e+02 -3.00071e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.44950e+03 1.39498e+03 -7.05452e+03 2.91279e+02 -1.46050e+03 DD load balancing is limited by minimum cell size in dimension X DD step 28799 vol min/aver 0.785! load imb.: force 101.9% Step Time Lambda 28800 14.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.85155e+02 6.76624e+02 2.43039e+01 1.68227e+02 1.01070e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.84635e+02 -9.83147e+03 -9.23087e+01 -7.62291e+02 4.53358e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84152e+03 1.76401e+03 -7.07750e+03 3.68335e+02 -1.11288e+03 DD load balancing is limited by minimum cell size in dimension X DD step 28899 vol min/aver 0.785! load imb.: force 96.4% Step Time Lambda 28900 14.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.91254e+02 6.61296e+02 1.24387e+01 1.92318e+02 1.57524e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32763e+02 -9.83311e+03 -9.19456e+01 -7.76339e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.65380e+03 1.56711e+03 -7.08670e+03 3.27220e+02 -9.37793e+02 DD load balancing is limited by minimum cell size in dimension X DD step 28999 vol min/aver 0.785! load imb.: force 101.0% Step Time Lambda 29000 14.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.19220e+02 8.04340e+02 2.60774e+01 1.79840e+02 1.32044e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90553e+02 -9.80387e+03 -9.11256e+01 -7.52770e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.69569e+03 1.56800e+03 -7.12770e+03 3.27405e+02 -1.00674e+03 DD load balancing is limited by minimum cell size in dimension X DD step 29099 vol min/aver 0.785! load imb.: force 101.5% Step Time Lambda 29100 14.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.29180e+02 7.26331e+02 5.82526e+01 1.56707e+02 6.89332e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01140e+02 -9.81971e+03 -9.17285e+01 -7.78654e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84955e+03 1.72953e+03 -7.12002e+03 3.61134e+02 -1.07008e+03 DD load balancing is limited by minimum cell size in dimension X DD step 29199 vol min/aver 0.785! load imb.: force 119.4% Step Time Lambda 29200 14.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.19502e+02 8.44927e+02 3.72906e+01 1.39267e+02 1.24845e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00865e+02 -9.80735e+03 -8.92717e+01 -7.84042e+02 1.49357e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.71247e+03 1.57029e+03 -7.14218e+03 3.27884e+02 -8.52726e+02 DD load balancing is limited by minimum cell size in dimension X DD step 29299 vol min/aver 0.785! load imb.: force 116.9% Step Time Lambda 29300 14.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.98850e+02 6.61099e+02 4.39696e+01 1.52661e+02 4.58364e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94308e+02 -9.82714e+03 -8.94036e+01 -7.74102e+02 1.20898e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.79271e+03 1.64888e+03 -7.14383e+03 3.44295e+02 -1.47979e+03 DD load balancing is limited by minimum cell size in dimension X DD step 29399 vol min/aver 0.785! load imb.: force 117.3% Step Time Lambda 29400 14.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.34432e+02 5.90162e+02 5.37732e+01 1.87780e+02 9.17510e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.74860e+02 -9.83811e+03 -9.01704e+01 -7.44625e+02 9.98415e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.73915e+03 1.63393e+03 -7.10522e+03 3.41173e+02 -1.74526e+03 DD load balancing is limited by minimum cell size in dimension X DD step 29499 vol min/aver 0.785! load imb.: force 116.6% Step Time Lambda 29500 14.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.23114e+02 7.37071e+02 3.90160e+01 2.00148e+02 9.66793e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08058e+02 -9.82631e+03 -9.13440e+01 -7.58480e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.67204e+03 1.62095e+03 -7.05109e+03 3.38462e+02 -1.34544e+03 DD load balancing is limited by minimum cell size in dimension X DD step 29599 vol min/aver 0.785! load imb.: force 116.7% Step Time Lambda 29600 14.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.83026e+02 7.10033e+02 4.15942e+01 1.25439e+02 1.56203e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.89892e+02 -9.84596e+03 -9.17904e+01 -7.54395e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.78596e+03 1.76106e+03 -7.02489e+03 3.67719e+02 -1.07951e+03 DD load balancing is limited by minimum cell size in dimension X DD step 29699 vol min/aver 0.785! load imb.: force 118.2% Step Time Lambda 29700 14.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.66520e+02 7.96220e+02 1.26434e+01 1.35326e+02 1.19077e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28154e+02 -9.87929e+03 -9.14600e+01 -8.14290e+02 1.01867e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.82608e+03 1.75785e+03 -7.06824e+03 3.67047e+02 -5.12854e+02 DD load balancing is limited by minimum cell size in dimension X DD step 29799 vol min/aver 0.785! load imb.: force 115.2% Step Time Lambda 29800 14.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.72255e+02 6.56772e+02 2.58041e+01 1.83090e+02 6.79425e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90247e+02 -9.86970e+03 -9.08082e+01 -7.33426e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.79782e+03 1.72155e+03 -7.07627e+03 3.59468e+02 -1.76643e+03 DD load balancing is limited by minimum cell size in dimension X DD step 29899 vol min/aver 0.785! load imb.: force 101.4% Step Time Lambda 29900 14.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.74732e+02 7.80651e+02 2.29102e+01 1.54270e+02 1.44276e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25282e+02 -9.78665e+03 -8.99143e+01 -8.12234e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.68668e+03 1.56433e+03 -7.12235e+03 3.26639e+02 -7.61342e+02 DD load balancing is limited by minimum cell size in dimension X DD step 29999 vol min/aver 0.785! load imb.: force 102.9% Step Time Lambda 30000 15.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.28781e+02 7.36037e+02 3.15073e+01 1.69831e+02 7.72295e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.85113e+02 -9.83352e+03 -8.99272e+01 -7.26138e+02 1.58766e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.61950e+03 1.46882e+03 -7.15068e+03 3.06697e+02 -1.41977e+03 DD load balancing is limited by minimum cell size in dimension X DD step 30099 vol min/aver 0.785! load imb.: force 96.4% Step Time Lambda 30100 15.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.41389e+02 8.09435e+02 6.92437e+01 1.63533e+02 1.23316e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09730e+02 -9.84303e+03 -9.05729e+01 -7.99976e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.61694e+03 1.47884e+03 -7.13809e+03 3.08790e+02 -1.54487e+03 DD load balancing is limited by minimum cell size in dimension X DD step 30199 vol min/aver 0.785! load imb.: force 94.2% Step Time Lambda 30200 15.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.53468e+02 7.59591e+02 2.19305e+01 1.80569e+02 1.02314e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90492e+02 -9.82932e+03 -9.14197e+01 -7.57854e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.87023e+03 1.71861e+03 -7.15162e+03 3.58855e+02 -2.29695e+02 DD load balancing is limited by minimum cell size in dimension X DD step 30299 vol min/aver 0.786! load imb.: force 101.7% Step Time Lambda 30300 15.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.83315e+02 7.61640e+02 5.98622e+01 1.33523e+02 1.27774e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36096e+02 -9.81174e+03 -9.14468e+01 -8.26693e+02 5.05076e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.82717e+03 1.68572e+03 -7.14145e+03 3.51987e+02 -7.99554e+02 DD load balancing is limited by minimum cell size in dimension X DD step 30399 vol min/aver 0.786! load imb.: force 111.2% Step Time Lambda 30400 15.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.67580e+02 7.68416e+02 5.24673e+01 1.95794e+02 7.20781e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.86264e+02 -9.82431e+03 -9.22455e+01 -7.40071e+02 2.57376e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.71146e+03 1.60134e+03 -7.11011e+03 3.34368e+02 -1.30218e+03 DD load balancing is limited by minimum cell size in dimension X DD step 30499 vol min/aver 0.786! load imb.: force 113.8% Step Time Lambda 30500 15.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.24537e+02 6.13846e+02 5.03359e+01 1.38359e+02 9.48794e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19283e+02 -9.84169e+03 -9.31744e+01 -7.62045e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.85567e+03 1.73210e+03 -7.12357e+03 3.61670e+02 -9.67847e+02 DD load balancing is limited by minimum cell size in dimension X DD step 30599 vol min/aver 0.786! load imb.: force 99.9% Step Time Lambda 30600 15.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.91652e+02 5.36501e+02 2.83551e+01 1.48815e+02 7.28593e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10773e+02 -9.82851e+03 -9.19529e+01 -7.59505e+02 6.97805e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.88403e+03 1.72394e+03 -7.16009e+03 3.59967e+02 -1.62387e+03 DD load balancing is limited by minimum cell size in dimension X DD step 30699 vol min/aver 0.786! load imb.: force 116.9% Step Time Lambda 30700 15.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.08532e+02 6.36294e+02 1.30334e+01 1.23524e+02 1.68978e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07218e+02 -9.83667e+03 -9.12226e+01 -7.78504e+02 1.03897e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74778e+03 1.57421e+03 -7.17357e+03 3.28703e+02 -6.26195e+02 DD load balancing is limited by minimum cell size in dimension X DD step 30799 vol min/aver 0.786! load imb.: force 117.1% Step Time Lambda 30800 15.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.86643e+02 6.74522e+02 2.14166e+01 1.52731e+02 5.34884e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.59464e+02 -9.84556e+03 -9.20930e+01 -7.11000e+02 -1.49938e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.80189e+03 1.62667e+03 -7.17522e+03 3.39658e+02 -1.37252e+03 DD load balancing is limited by minimum cell size in dimension X DD step 30899 vol min/aver 0.786! load imb.: force 116.7% Step Time Lambda 30900 15.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.72514e+02 5.16969e+02 2.58019e+01 1.89238e+02 1.00469e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26822e+02 -9.83967e+03 -9.16160e+01 -7.57639e+02 -2.42073e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.85953e+03 1.70576e+03 -7.15377e+03 3.56172e+02 -1.12482e+03 DD load balancing is limited by minimum cell size in dimension X DD step 30999 vol min/aver 0.786! load imb.: force 116.7% Step Time Lambda 31000 15.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.57565e+02 6.59940e+02 4.62952e+01 1.39604e+02 9.76615e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97066e+02 -9.86577e+03 -9.33854e+01 -7.43356e+02 -1.65390e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.70604e+03 1.55843e+03 -7.14761e+03 3.25407e+02 -1.75744e+03 DD load balancing is limited by minimum cell size in dimension X DD step 31099 vol min/aver 0.786! load imb.: force 102.3% Step Time Lambda 31100 15.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.47311e+02 9.22602e+02 4.13811e+01 1.22187e+02 9.24140e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10101e+02 -9.87877e+03 -9.16473e+01 -7.41307e+02 3.04329e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.57268e+03 1.43598e+03 -7.13670e+03 2.99840e+02 -7.35476e+02 DD load balancing is limited by minimum cell size in dimension X DD step 31199 vol min/aver 0.786! load imb.: force 95.9% Step Time Lambda 31200 15.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.53719e+02 6.35996e+02 4.28789e+01 1.83356e+02 8.11189e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06356e+02 -9.84929e+03 -9.21892e+01 -7.71643e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.80969e+03 1.66013e+03 -7.14956e+03 3.46643e+02 -9.34688e+02 DD load balancing is limited by minimum cell size in dimension X DD step 31299 vol min/aver 0.786! load imb.: force 92.1% Step Time Lambda 31300 15.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.87554e+02 6.50872e+02 3.56093e+01 1.19088e+02 6.14773e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94757e+02 -9.82115e+03 -9.35320e+01 -7.62747e+02 1.98844e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.72609e+03 1.55499e+03 -7.17110e+03 3.24689e+02 -1.91470e+03 DD load balancing is limited by minimum cell size in dimension X DD step 31399 vol min/aver 0.786! load imb.: force 109.2% Step Time Lambda 31400 15.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.80645e+02 6.45017e+02 2.17901e+01 1.98290e+02 9.14394e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01656e+02 -9.82534e+03 -9.15753e+01 -7.83390e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96146e+03 1.77577e+03 -7.18569e+03 3.70790e+02 -7.56199e+02 DD load balancing is limited by minimum cell size in dimension X DD step 31499 vol min/aver 0.786! load imb.: force 117.0% Step Time Lambda 31500 15.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.14610e+02 6.60498e+02 5.64024e+01 1.74986e+02 8.86024e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19849e+02 -9.86307e+03 -9.05600e+01 -7.91137e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92982e+03 1.73037e+03 -7.19945e+03 3.61311e+02 -8.67324e+02 DD load balancing is limited by minimum cell size in dimension X DD step 31599 vol min/aver 0.786! load imb.: force 117.2% Step Time Lambda 31600 15.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.20923e+02 6.43039e+02 3.47624e+01 1.93697e+02 1.65122e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39471e+02 -9.86191e+03 -9.09587e+01 -8.19769e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.77562e+03 1.57092e+03 -7.20470e+03 3.28016e+02 -1.07763e+03 DD load balancing is limited by minimum cell size in dimension X DD step 31699 vol min/aver 0.786! load imb.: force 112.7% Step Time Lambda 31700 15.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.04334e+02 6.87068e+02 1.40946e+01 2.15954e+02 7.80641e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16843e+02 -9.86616e+03 -9.03407e+01 -7.86558e+02 3.49152e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.72321e+03 1.53045e+03 -7.19275e+03 3.19566e+02 -1.51575e+03 DD load balancing is limited by minimum cell size in dimension X DD step 31799 vol min/aver 0.786! load imb.: force 113.6% Step Time Lambda 31800 15.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.17853e+02 8.72783e+02 2.01042e+01 1.83009e+02 8.91864e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10659e+02 -9.89115e+03 -9.16308e+01 -8.12531e+02 -1.06559e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.80279e+03 1.60936e+03 -7.19343e+03 3.36042e+02 -1.09693e+03 DD load balancing is limited by minimum cell size in dimension X DD step 31899 vol min/aver 0.787! load imb.: force 117.4% Step Time Lambda 31900 15.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.70327e+02 5.86076e+02 5.15900e+01 2.11714e+02 1.06613e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.81025e+02 -9.82550e+03 -9.18824e+01 -7.42251e+02 -3.42670e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.75571e+03 1.59188e+03 -7.16383e+03 3.32393e+02 -7.07509e+02 DD load balancing is limited by minimum cell size in dimension X DD step 31999 vol min/aver 0.787! load imb.: force 113.8% Step Time Lambda 32000 16.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.84102e+02 5.94139e+02 3.61995e+01 1.56829e+02 1.56511e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03119e+02 -9.77513e+03 -9.06392e+01 -7.75003e+02 -7.19629e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81707e+03 1.69392e+03 -7.12315e+03 3.53699e+02 -1.24474e+03 DD load balancing is limited by minimum cell size in dimension X DD step 32099 vol min/aver 0.787! load imb.: force 120.7% Step Time Lambda 32100 16.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76252e+02 6.29305e+02 7.94769e+01 1.84114e+02 6.83982e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.79964e+02 -9.84340e+03 -9.02424e+01 -7.48209e+02 -5.76908e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86492e+03 1.74478e+03 -7.12013e+03 3.64319e+02 -1.00198e+03 DD load balancing is limited by minimum cell size in dimension X DD step 32199 vol min/aver 0.787! load imb.: force 119.3% Step Time Lambda 32200 16.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.13680e+02 4.98017e+02 3.98408e+01 2.12356e+02 7.67969e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21841e+02 -9.88005e+03 -9.03599e+01 -7.97644e+02 9.99384e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10453e+03 1.96328e+03 -7.14124e+03 4.09943e+02 -8.88622e+02 DD load balancing is limited by minimum cell size in dimension X DD step 32299 vol min/aver 0.787! load imb.: force 107.2% Step Time Lambda 32300 16.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.57799e+02 6.55451e+02 3.31660e+01 1.28915e+02 1.23358e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37854e+02 -9.80176e+03 -9.08140e+01 -8.08081e+02 -9.98995e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.76512e+03 1.68087e+03 -7.08424e+03 3.50975e+02 -9.61726e+02 DD load balancing is limited by minimum cell size in dimension X DD step 32399 vol min/aver 0.787! load imb.: force 118.3% Step Time Lambda 32400 16.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.91397e+02 8.88346e+02 6.53495e+01 1.51191e+02 9.96813e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16076e+02 -9.86404e+03 -9.00769e+01 -7.77475e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.61956e+03 1.52016e+03 -7.09940e+03 3.17416e+02 -1.24141e+03 DD load balancing is limited by minimum cell size in dimension X DD step 32499 vol min/aver 0.787! load imb.: force 104.7% Step Time Lambda 32500 16.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.19533e+02 6.59106e+02 2.97251e+01 1.74636e+02 1.10998e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33313e+02 -9.88463e+03 -8.92211e+01 -7.79099e+02 1.98097e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.72366e+03 1.61469e+03 -7.10897e+03 3.37155e+02 -1.18767e+03 DD load balancing is limited by minimum cell size in dimension X DD step 32599 vol min/aver 0.787! load imb.: force 113.9% Step Time Lambda 32600 16.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.84054e+02 8.44139e+02 8.57449e+01 1.52420e+02 8.25967e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25358e+02 -9.88854e+03 -8.93163e+01 -8.13903e+02 4.50989e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81293e+03 1.71026e+03 -7.10267e+03 3.57111e+02 -8.87361e+02 DD load balancing is limited by minimum cell size in dimension X DD step 32699 vol min/aver 0.787! load imb.: force 116.3% Step Time Lambda 32700 16.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.14799e+02 6.10598e+02 5.79109e+01 1.35927e+02 1.04333e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26589e+02 -9.87101e+03 -8.83417e+01 -8.07028e+02 3.99035e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.91223e+03 1.79711e+03 -7.11512e+03 3.75245e+02 -8.21270e+02 DD load balancing is limited by minimum cell size in dimension X DD step 32799 vol min/aver 0.787! load imb.: force 94.9% Step Time Lambda 32800 16.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.88507e+02 6.02588e+02 1.55886e+01 1.75188e+02 9.03829e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34064e+02 -9.89215e+03 -8.89952e+01 -8.15329e+02 1.46843e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98869e+03 1.85247e+03 -7.13622e+03 3.86805e+02 -1.18368e+03 DD load balancing is limited by minimum cell size in dimension X DD step 32899 vol min/aver 0.787! load imb.: force 113.8% Step Time Lambda 32900 16.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.80340e+02 7.47417e+02 4.67412e+01 1.89453e+02 9.54766e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30566e+02 -9.85565e+03 -8.87448e+01 -7.99215e+02 -1.51781e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.65513e+03 1.48785e+03 -7.16728e+03 3.10671e+02 -9.66108e+02 DD load balancing is limited by minimum cell size in dimension X DD step 32999 vol min/aver 0.787! load imb.: force 115.1% Step Time Lambda 33000 16.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.52538e+02 8.55248e+02 5.82045e+01 1.11739e+02 1.59221e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25534e+02 -9.90310e+03 -8.88350e+01 -7.86245e+02 -1.50905e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.51721e+03 1.33821e+03 -7.17900e+03 2.79425e+02 -8.22250e+02 DD load balancing is limited by minimum cell size in dimension X DD step 33099 vol min/aver 0.787! load imb.: force 104.6% Step Time Lambda 33100 16.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.56435e+02 7.39090e+02 5.20407e+01 1.72768e+02 8.04522e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13879e+02 -9.91029e+03 -9.07136e+01 -7.77754e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.76409e+03 1.59669e+03 -7.16740e+03 3.33396e+02 -1.22620e+03 DD load balancing is limited by minimum cell size in dimension X DD step 33199 vol min/aver 0.787! load imb.: force 102.4% Step Time Lambda 33200 16.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.30889e+02 7.16936e+02 7.07053e+01 1.24850e+02 9.92454e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05869e+02 -9.89001e+03 -9.03441e+01 -7.55340e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.78720e+03 1.60184e+03 -7.18536e+03 3.34472e+02 -1.30252e+03 DD load balancing is limited by minimum cell size in dimension X DD step 33299 vol min/aver 0.787! load imb.: force 115.0% Step Time Lambda 33300 16.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.85794e+02 5.78884e+02 3.79920e+01 1.27050e+02 8.46634e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.96650e+02 -9.88876e+03 -9.05207e+01 -7.59998e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92825e+03 1.73699e+03 -7.19126e+03 3.62692e+02 -9.87869e+02 DD load balancing is limited by minimum cell size in dimension X DD step 33399 vol min/aver 0.787! load imb.: force 119.5% Step Time Lambda 33400 16.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.99238e+02 7.51281e+02 1.57731e+01 1.23720e+02 6.84414e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.77991e+02 -9.89977e+03 -9.06980e+01 -7.37349e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.89138e+03 1.68653e+03 -7.20485e+03 3.52155e+02 -1.28654e+03 DD load balancing is limited by minimum cell size in dimension X DD step 33499 vol min/aver 0.788! load imb.: force 118.9% Step Time Lambda 33500 16.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.88905e+02 9.19109e+02 2.61998e+01 1.02582e+02 8.80359e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.57591e+02 -9.91729e+03 -9.10478e+01 -8.61751e+02 -1.24842e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.78891e+03 1.54371e+03 -7.24521e+03 3.22334e+02 -1.50423e+03 DD load balancing is limited by minimum cell size in dimension X DD step 33599 vol min/aver 0.788! load imb.: force 119.1% Step Time Lambda 33600 16.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.94954e+02 8.95373e+02 2.20732e+01 1.52332e+02 1.31939e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20152e+02 -9.89228e+03 -8.95684e+01 -8.08502e+02 1.54937e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.67198e+03 1.39688e+03 -7.27509e+03 2.91676e+02 -9.41758e+02 DD load balancing is limited by minimum cell size in dimension X DD step 33699 vol min/aver 0.788! load imb.: force 110.0% Step Time Lambda 33700 16.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.04657e+02 8.28437e+02 2.01997e+01 1.56593e+02 1.16976e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35373e+02 -9.85685e+03 -8.93152e+01 -8.37073e+02 -1.22851e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.72223e+03 1.47901e+03 -7.24321e+03 3.08826e+02 -1.79518e+03 DD load balancing is limited by minimum cell size in dimension X DD step 33799 vol min/aver 0.788! load imb.: force 120.3% Step Time Lambda 33800 16.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.69037e+02 6.29883e+02 4.64187e+01 1.10413e+02 1.36000e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35548e+02 -9.88520e+03 -8.86542e+01 -8.18208e+02 5.42519e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96422e+03 1.71542e+03 -7.24880e+03 3.58188e+02 -4.65031e+02 DD load balancing is limited by minimum cell size in dimension X DD step 33899 vol min/aver 0.788! load imb.: force 117.0% Step Time Lambda 33900 16.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.75583e+02 6.57550e+02 1.68111e+01 2.04741e+02 7.81873e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19998e+02 -9.91919e+03 -8.88979e+01 -7.92441e+02 3.99603e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.64366e+03 1.40176e+03 -7.24190e+03 2.92694e+02 -1.57358e+03 DD load balancing is limited by minimum cell size in dimension X DD step 33999 vol min/aver 0.788! load imb.: force 118.6% Step Time Lambda 34000 17.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.33100e+02 6.13665e+02 2.43130e+01 1.39917e+02 1.42574e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09730e+02 -9.89948e+03 -9.07332e+01 -7.56331e+02 1.06794e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98218e+03 1.72227e+03 -7.25991e+03 3.59618e+02 -6.65217e+02 DD load balancing is limited by minimum cell size in dimension X DD step 34099 vol min/aver 0.788! load imb.: force 107.6% Step Time Lambda 34100 17.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.20046e+02 6.43386e+02 3.31819e+01 1.58108e+02 1.24569e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10010e+02 -9.87877e+03 -9.02769e+01 -7.67804e+02 2.35313e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74520e+03 1.46259e+03 -7.28261e+03 3.05396e+02 -1.40927e+03 DD load balancing is limited by minimum cell size in dimension X DD step 34199 vol min/aver 0.788! load imb.: force 111.0% Step Time Lambda 34200 17.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.60920e+02 6.02366e+02 2.30307e+01 1.42201e+02 9.03805e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24414e+02 -9.84489e+03 -9.13460e+01 -7.76129e+02 1.59376e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96745e+03 1.69207e+03 -7.27539e+03 3.53312e+02 -6.99676e+02 DD load balancing is limited by minimum cell size in dimension X DD step 34299 vol min/aver 0.788! load imb.: force 121.7% Step Time Lambda 34300 17.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.63531e+02 7.38896e+02 1.69275e+01 1.12223e+02 9.52152e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05934e+02 -9.87694e+03 -9.10469e+01 -7.61837e+02 1.61272e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.79693e+03 1.51146e+03 -7.28547e+03 3.15601e+02 -1.27173e+03 DD load balancing is limited by minimum cell size in dimension X DD step 34399 vol min/aver 0.788! load imb.: force 120.5% Step Time Lambda 34400 17.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.74449e+02 5.86004e+02 6.69134e+00 1.45348e+02 9.80577e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33136e+02 -9.90080e+03 -9.03918e+01 -7.94964e+02 -3.45658e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.94593e+03 1.65617e+03 -7.28976e+03 3.45816e+02 -6.14618e+02 DD load balancing is limited by minimum cell size in dimension X DD step 34499 vol min/aver 0.788! load imb.: force 106.4% Step Time Lambda 34500 17.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.40096e+02 6.56795e+02 1.01970e+01 1.41565e+02 8.47247e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12355e+02 -9.86675e+03 -9.01376e+01 -7.79942e+02 2.02623e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.88907e+03 1.58519e+03 -7.30388e+03 3.30996e+02 -6.15264e+02 DD load balancing is limited by minimum cell size in dimension X DD step 34599 vol min/aver 0.788! load imb.: force 104.4% Step Time Lambda 34600 17.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.96063e+02 8.20637e+02 2.32530e+01 1.97323e+02 9.83295e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17111e+02 -9.90352e+03 -9.12744e+01 -7.99147e+02 -1.35247e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84258e+03 1.52947e+03 -7.31310e+03 3.19362e+02 -6.71428e+02 DD load balancing is limited by minimum cell size in dimension X DD step 34699 vol min/aver 0.788! load imb.: force 96.5% Step Time Lambda 34700 17.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.34323e+02 6.22445e+02 1.72192e+01 1.78164e+02 1.81426e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32167e+02 -9.89778e+03 -9.12852e+01 -8.31634e+02 -1.42879e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05638e+03 1.76045e+03 -7.29594e+03 3.67590e+02 -1.83499e+02 DD load balancing is limited by minimum cell size in dimension X DD step 34799 vol min/aver 0.788! load imb.: force 90.4% Step Time Lambda 34800 17.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.08981e+02 7.10822e+02 2.67918e+01 1.22968e+02 6.63461e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09149e+02 -9.90482e+03 -9.01131e+01 -7.91369e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.94125e+03 1.66289e+03 -7.27836e+03 3.47220e+02 -1.43183e+03 DD load balancing is limited by minimum cell size in dimension X DD step 34899 vol min/aver 0.788! load imb.: force 108.4% Step Time Lambda 34900 17.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.75077e+02 5.72027e+02 1.47702e+01 9.93462e+01 1.29364e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19920e+02 -9.87017e+03 -9.10560e+01 -7.92766e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04349e+03 1.75764e+03 -7.28585e+03 3.67004e+02 -8.35111e+02 DD load balancing is limited by minimum cell size in dimension X DD step 34999 vol min/aver 0.788! load imb.: force 99.5% Step Time Lambda 35000 17.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.60772e+02 6.93857e+02 1.57671e+01 9.68526e+01 9.61854e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29354e+02 -9.91312e+03 -9.10447e+01 -7.94579e+02 -2.28877e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00825e+03 1.70105e+03 -7.30720e+03 3.55187e+02 -6.95292e+02 DD load balancing is limited by minimum cell size in dimension X DD step 35099 vol min/aver 0.788! load imb.: force 94.9% Step Time Lambda 35100 17.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.71855e+02 5.87360e+02 2.54531e+01 1.51134e+02 1.14842e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37027e+02 -9.87480e+03 -9.15450e+01 -8.00187e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.87886e+03 1.54277e+03 -7.33610e+03 3.22137e+02 -6.02156e+02 DD load balancing is limited by minimum cell size in dimension X DD step 35199 vol min/aver 0.789! load imb.: force 92.4% Step Time Lambda 35200 17.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.60874e+02 4.60775e+02 1.20844e+01 8.91345e+01 7.75486e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38499e+02 -9.87169e+03 -9.19300e+01 -7.95103e+02 2.99735e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01681e+03 1.67548e+03 -7.34134e+03 3.49848e+02 -1.01081e+03 DD load balancing is limited by minimum cell size in dimension X DD step 35299 vol min/aver 0.789! load imb.: force 116.1% Step Time Lambda 35300 17.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.86260e+02 5.94912e+02 1.37905e+01 1.03364e+02 6.90656e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24361e+02 -9.84678e+03 -9.13294e+01 -8.20484e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96684e+03 1.62648e+03 -7.34036e+03 3.39618e+02 -1.11206e+03 DD load balancing is limited by minimum cell size in dimension X DD step 35399 vol min/aver 0.789! load imb.: force 115.3% Step Time Lambda 35400 17.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.74904e+02 4.55915e+02 3.40170e+01 1.34174e+02 6.88095e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31786e+02 -9.88975e+03 -9.09617e+01 -8.18939e+02 5.64163e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09948e+03 1.73933e+03 -7.36015e+03 3.63181e+02 -7.33152e+02 DD load balancing is limited by minimum cell size in dimension X DD step 35499 vol min/aver 0.789! load imb.: force 101.7% Step Time Lambda 35500 17.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.37710e+02 6.92180e+02 3.23221e+01 1.28230e+02 9.50338e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22257e+02 -9.88786e+03 -9.06521e+01 -8.07619e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97840e+03 1.58594e+03 -7.39246e+03 3.31152e+02 -9.35312e+02 DD load balancing is limited by minimum cell size in dimension X DD step 35599 vol min/aver 0.789! load imb.: force 103.6% Step Time Lambda 35600 17.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.40924e+02 4.74543e+02 1.43337e+01 7.86805e+01 8.55603e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44217e+02 -9.85617e+03 -9.08134e+01 -8.21794e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23052e+03 1.81627e+03 -7.41425e+03 3.79246e+02 -5.62511e+02 DD load balancing is limited by minimum cell size in dimension X DD step 35699 vol min/aver 0.789! load imb.: force 102.2% Step Time Lambda 35700 17.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.98300e+02 5.13628e+02 5.72475e+01 1.08534e+02 8.88260e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24426e+02 -9.86407e+03 -9.16245e+01 -7.84341e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14907e+03 1.73812e+03 -7.41095e+03 3.62927e+02 -5.31383e+02 DD load balancing is limited by minimum cell size in dimension X DD step 35799 vol min/aver 0.789! load imb.: force 98.2% Step Time Lambda 35800 17.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84276e+02 6.59407e+02 4.36405e+01 1.13399e+02 1.07495e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11306e+02 -9.87214e+03 -9.04860e+01 -7.83207e+02 3.03657e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.12328e+03 1.72855e+03 -7.39473e+03 3.60929e+02 -6.69147e+02 DD load balancing is limited by minimum cell size in dimension X DD step 35899 vol min/aver 0.789! load imb.: force 97.2% Step Time Lambda 35900 17.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.27262e+02 5.95587e+02 2.00658e+01 1.46449e+02 9.63984e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22084e+02 -9.86644e+03 -9.08748e+01 -8.24947e+02 -1.65953e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17608e+03 1.76653e+03 -7.40955e+03 3.68860e+02 -4.38475e+02 DD load balancing is limited by minimum cell size in dimension X DD step 35999 vol min/aver 0.789! load imb.: force 97.4% Step Time Lambda 36000 18.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.21181e+02 7.99855e+02 2.19212e+01 1.85253e+02 9.76660e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04112e+02 -9.85683e+03 -9.09317e+01 -7.62246e+02 -4.40063e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.78442e+03 1.44687e+03 -7.33756e+03 3.02113e+02 -9.77303e+02 DD load balancing is limited by minimum cell size in dimension X DD step 36099 vol min/aver 0.789! load imb.: force 95.3% Step Time Lambda 36100 18.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.60446e+02 6.40217e+02 2.35029e+01 1.53041e+02 1.23893e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38282e+02 -9.84548e+03 -9.06348e+01 -8.20621e+02 2.37655e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81497e+03 1.64152e+03 -7.17345e+03 3.42758e+02 5.58322e+02 DD load balancing is limited by minimum cell size in dimension X DD step 36199 vol min/aver 0.789! load imb.: force 96.4% Step Time Lambda 36200 18.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.70688e+02 7.75757e+02 5.65987e+01 1.39723e+02 7.76229e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.84604e+02 -9.83480e+03 -9.07887e+01 -7.59088e+02 -3.75260e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.68343e+03 1.69648e+03 -6.98695e+03 3.54234e+02 -9.72338e+02 DD load balancing is limited by minimum cell size in dimension X DD step 36299 vol min/aver 0.789! load imb.: force 113.9% Step Time Lambda 36300 18.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.77257e+02 6.13237e+02 4.57713e+01 2.39514e+02 8.10639e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24756e+02 -9.87207e+03 -8.95902e+01 -7.58534e+02 -3.19335e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74178e+03 1.76815e+03 -6.97363e+03 3.69198e+02 -1.00053e+03 DD load balancing is limited by minimum cell size in dimension X DD step 36399 vol min/aver 0.789! load imb.: force 100.5% Step Time Lambda 36400 18.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.45213e+02 7.34251e+02 2.76001e+01 1.71127e+02 1.07333e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.79493e+02 -9.84076e+03 -8.97643e+01 -7.65918e+02 -7.06738e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.63849e+03 1.91206e+03 -6.72643e+03 3.99248e+02 -4.93828e+02 DD load balancing is limited by minimum cell size in dimension X DD step 36499 vol min/aver 0.789! load imb.: force 98.5% Step Time Lambda 36500 18.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.26405e+02 8.01565e+02 2.74708e+01 1.41847e+02 7.30246e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01409e+02 -9.83386e+03 -8.99025e+01 -7.59408e+02 -1.77831e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.62923e+03 1.99289e+03 -6.63634e+03 4.16126e+02 -5.63588e+02 DD load balancing is limited by minimum cell size in dimension X DD step 36599 vol min/aver 0.789! load imb.: force 101.5% Step Time Lambda 36600 18.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.07646e+02 7.24278e+02 1.96612e+01 1.45787e+02 1.02656e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20712e+02 -9.82536e+03 -9.10218e+01 -7.73201e+02 -6.12834e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.67497e+03 2.12698e+03 -6.54800e+03 4.44123e+02 -4.46938e+02 DD load balancing is limited by minimum cell size in dimension X DD step 36699 vol min/aver 0.789! load imb.: force 102.0% Step Time Lambda 36700 18.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.72939e+02 7.85814e+02 8.57886e+00 1.20812e+02 9.90212e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17599e+02 -9.89060e+03 -9.09079e+01 -7.42894e+02 -2.33788e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.62198e+03 2.14834e+03 -6.47364e+03 4.48584e+02 -5.12702e+02 DD load balancing is limited by minimum cell size in dimension X DD step 36799 vol min/aver 0.789! load imb.: force 117.3% Step Time Lambda 36800 18.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.36982e+02 9.29686e+02 4.97622e+01 1.62444e+02 1.47832e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12820e+02 -9.86229e+03 -9.02061e+01 -7.81420e+02 -4.88089e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.29927e+03 1.88067e+03 -6.41860e+03 3.92693e+02 -4.07698e+02 DD load balancing is limited by minimum cell size in dimension X DD step 36899 vol min/aver 0.789! load imb.: force 97.6% Step Time Lambda 36900 18.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.98938e+02 9.03283e+02 3.10755e+01 1.40683e+02 8.52757e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.89651e+02 -9.86959e+03 -9.04355e+01 -7.20008e+02 -1.56882e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.63270e+03 2.13545e+03 -6.49725e+03 4.45892e+02 -1.01843e+03 DD load balancing is limited by minimum cell size in dimension X DD step 36999 vol min/aver 0.789! load imb.: force 96.2% Step Time Lambda 37000 18.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.77978e+02 8.79857e+02 9.23297e+00 9.62948e+01 1.14173e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41290e+02 -9.87114e+03 -8.90247e+01 -7.87633e+02 6.38845e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.62258e+03 2.05191e+03 -6.57068e+03 4.28448e+02 -3.41432e+02 DD load balancing is limited by minimum cell size in dimension X DD step 37099 vol min/aver 0.789! load imb.: force 101.0% Step Time Lambda 37100 18.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.06043e+02 1.05891e+03 1.64587e+01 1.48531e+02 9.44119e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00777e+02 -9.84761e+03 -9.02793e+01 -7.61299e+02 4.63378e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.36943e+03 1.78825e+03 -6.58117e+03 3.73396e+02 -1.30184e+03 DD load balancing is limited by minimum cell size in dimension X DD step 37199 vol min/aver 0.789! load imb.: force 100.8% Step Time Lambda 37200 18.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.35645e+02 8.52666e+02 3.21347e+01 1.69410e+02 6.70155e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22153e+02 -9.86394e+03 -8.97555e+01 -8.01338e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.47601e+03 1.97742e+03 -6.49859e+03 4.12895e+02 -7.13284e+02 DD load balancing is limited by minimum cell size in dimension X DD step 37299 vol min/aver 0.789! load imb.: force 96.8% Step Time Lambda 37300 18.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.00652e+02 7.19700e+02 4.92771e+01 1.13622e+02 9.48544e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06630e+02 -9.81213e+03 -9.09475e+01 -7.80570e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.69892e+03 2.13097e+03 -6.56794e+03 4.44957e+02 -9.27129e+02 DD load balancing is limited by minimum cell size in dimension X DD step 37399 vol min/aver 0.790! load imb.: force 110.0% Step Time Lambda 37400 18.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.11603e+02 9.19822e+02 6.36105e+01 1.70425e+02 9.43762e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44087e+02 -9.83713e+03 -9.20153e+01 -8.51417e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.57664e+03 1.92583e+03 -6.65081e+03 4.02122e+02 -6.85504e+02 DD load balancing is limited by minimum cell size in dimension X DD step 37499 vol min/aver 0.790! load imb.: force 117.8% Step Time Lambda 37500 18.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.90200e+02 7.62076e+02 3.54455e+01 1.50991e+02 9.35908e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21270e+02 -9.90183e+03 -9.43044e+01 -7.71061e+02 2.97036e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.51065e+03 1.81041e+03 -6.70023e+03 3.78023e+02 -1.28340e+03 DD load balancing is limited by minimum cell size in dimension X DD step 37599 vol min/aver 0.790! load imb.: force 97.5% Step Time Lambda 37600 18.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.13919e+02 7.27670e+02 5.95958e+01 1.01269e+02 9.89173e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20198e+02 -9.89509e+03 -9.41862e+01 -7.95841e+02 3.93616e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86315e+03 2.08639e+03 -6.77676e+03 4.35649e+02 -4.97650e+02 DD load balancing is limited by minimum cell size in dimension X DD step 37699 vol min/aver 0.790! load imb.: force 118.4% Step Time Lambda 37700 18.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.22695e+02 7.86469e+02 5.28392e+01 1.66618e+02 1.37982e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26719e+02 -9.88600e+03 -9.28812e+01 -7.79186e+02 2.50170e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.66224e+03 1.84562e+03 -6.81662e+03 3.85374e+02 -5.16477e+02 DD load balancing is limited by minimum cell size in dimension X DD step 37799 vol min/aver 0.790! load imb.: force 103.2% Step Time Lambda 37800 18.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76364e+02 8.13378e+02 2.15681e+01 2.49416e+02 8.82660e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.79104e+02 -9.86151e+03 -9.25850e+01 -7.42507e+02 -8.43246e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.66935e+03 1.85435e+03 -6.81500e+03 3.87198e+02 -6.32325e+02 DD load balancing is limited by minimum cell size in dimension X DD step 37899 vol min/aver 0.790! load imb.: force 105.9% Step Time Lambda 37900 18.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.93558e+02 9.13818e+02 2.41314e+01 1.24164e+02 1.67058e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.75839e+02 -9.90269e+03 -9.18725e+01 -8.42536e+02 -2.97518e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74151e+03 1.91641e+03 -6.82509e+03 4.00156e+02 -4.53699e+02 DD load balancing is limited by minimum cell size in dimension X DD step 37999 vol min/aver 0.790! load imb.: force 118.6% Step Time Lambda 38000 19.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.30971e+02 7.66046e+02 3.93607e+01 1.36952e+02 1.08693e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10439e+02 -9.87265e+03 -9.10667e+01 -7.65922e+02 -4.44866e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.83762e+03 1.87904e+03 -6.95859e+03 3.92353e+02 -8.96591e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38099 vol min/aver 0.790! load imb.: force 112.5% Step Time Lambda 38100 19.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.17117e+02 6.21241e+02 2.83048e+01 1.06478e+02 7.42814e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44430e+02 -9.87044e+03 -9.09154e+01 -7.88511e+02 4.04857e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95761e+03 1.97200e+03 -6.98560e+03 4.11764e+02 -7.66202e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38199 vol min/aver 0.790! load imb.: force 116.9% Step Time Lambda 38200 19.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.36648e+02 6.85405e+02 1.90398e+01 8.20174e+01 8.76131e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25595e+02 -9.92871e+03 -9.08924e+01 -7.93089e+02 -2.03557e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97841e+03 1.98275e+03 -6.99566e+03 4.14009e+02 -9.96994e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38299 vol min/aver 0.790! load imb.: force 116.7% Step Time Lambda 38300 19.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.91129e+02 6.55341e+02 2.28565e+01 1.01342e+02 1.13789e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17966e+02 -9.85911e+03 -9.04960e+01 -7.74379e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02156e+03 1.98367e+03 -7.03789e+03 4.14201e+02 -2.18457e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38399 vol min/aver 0.790! load imb.: force 117.1% Step Time Lambda 38400 19.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.72138e+02 8.62282e+02 5.34070e+01 1.17750e+02 1.00129e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08195e+02 -9.86291e+03 -9.08491e+01 -7.79250e+02 5.00199e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.61411e+03 1.53330e+03 -7.08080e+03 3.20162e+02 -9.61840e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38499 vol min/aver 0.790! load imb.: force 86.7% Step Time Lambda 38500 19.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.73756e+02 8.10488e+02 3.11957e+01 1.31571e+02 8.28435e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38488e+02 -9.86046e+03 -9.21480e+01 -8.41679e+02 9.02610e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.82504e+03 1.73301e+03 -7.09202e+03 3.61862e+02 -9.99356e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38599 vol min/aver 0.790! load imb.: force 101.6% Step Time Lambda 38600 19.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.53223e+02 7.71147e+02 2.65331e+01 1.44651e+02 6.88682e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11672e+02 -9.90919e+03 -9.19264e+01 -7.93067e+02 -5.15088e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81861e+03 1.69143e+03 -7.12718e+03 3.53178e+02 -5.00196e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38699 vol min/aver 0.790! load imb.: force 97.6% Step Time Lambda 38700 19.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.97026e+02 7.60391e+02 2.90768e+01 1.29231e+02 9.97979e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.59180e+02 -9.92051e+03 -9.02069e+01 -8.61876e+02 -2.47997e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00037e+03 1.83063e+03 -7.16974e+03 3.82244e+02 -6.74244e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38799 vol min/aver 0.790! load imb.: force 94.6% Step Time Lambda 38800 19.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.15227e+02 5.88568e+02 3.98069e+01 1.33765e+02 1.18012e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34661e+02 -9.85454e+03 -9.04091e+01 -8.03430e+02 2.46321e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01588e+03 1.82589e+03 -7.18998e+03 3.81256e+02 -5.97915e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38899 vol min/aver 0.790! load imb.: force 110.7% Step Time Lambda 38900 19.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.42187e+02 6.95655e+02 6.14939e+01 1.30835e+02 1.04534e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31825e+02 -9.91826e+03 -9.06015e+01 -8.01493e+02 -5.20668e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04435e+03 1.84204e+03 -7.20231e+03 3.84626e+02 -1.87565e+02 DD load balancing is limited by minimum cell size in dimension X DD step 38999 vol min/aver 0.790! load imb.: force 118.7% Step Time Lambda 39000 19.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.31628e+02 7.71701e+02 7.85961e+01 1.69159e+02 7.42217e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02042e+02 -9.89818e+03 -8.87762e+01 -7.92161e+02 -2.92675e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.75470e+03 1.53958e+03 -7.21512e+03 3.21472e+02 -1.32259e+03 DD load balancing is limited by minimum cell size in dimension X DD step 39099 vol min/aver 0.790! load imb.: force 118.2% Step Time Lambda 39100 19.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.41826e+02 7.72734e+02 4.96507e+01 1.06764e+02 1.06925e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.82032e+02 -9.92515e+03 -8.88620e+01 -7.74368e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92844e+03 1.65796e+03 -7.27049e+03 3.46190e+02 -2.30170e+02 DD load balancing is limited by minimum cell size in dimension X DD step 39199 vol min/aver 0.790! load imb.: force 103.1% Step Time Lambda 39200 19.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.84339e+02 6.82372e+02 5.96189e+01 1.60979e+02 6.39972e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26145e+02 -9.90550e+03 -8.97580e+01 -7.94821e+02 2.42933e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.91020e+03 1.64975e+03 -7.26045e+03 3.44475e+02 -1.06326e+03 DD load balancing is limited by minimum cell size in dimension X DD step 39299 vol min/aver 0.790! load imb.: force 100.9% Step Time Lambda 39300 19.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.14585e+02 6.36479e+02 2.53987e+01 9.62819e+01 9.65154e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01928e+02 -9.87356e+03 -9.08374e+01 -7.61378e+02 -4.60951e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95505e+03 1.74661e+03 -7.20844e+03 3.64700e+02 -6.82318e+02 DD load balancing is limited by minimum cell size in dimension X DD step 39399 vol min/aver 0.790! load imb.: force 99.6% Step Time Lambda 39400 19.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.33607e+02 5.53325e+02 1.70941e+01 1.28612e+02 5.73515e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27916e+02 -9.86361e+03 -9.12061e+01 -7.80432e+02 4.06803e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01328e+03 1.78589e+03 -7.22739e+03 3.72903e+02 -9.31179e+02 DD load balancing is limited by minimum cell size in dimension X DD step 39499 vol min/aver 0.790! load imb.: force 91.7% Step Time Lambda 39500 19.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.38631e+02 5.66591e+02 6.42741e+01 1.26990e+02 1.16450e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31522e+02 -9.93484e+03 -9.08607e+01 -8.11375e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99262e+03 1.77893e+03 -7.21368e+03 3.71450e+02 -3.40420e+02 DD load balancing is limited by minimum cell size in dimension X DD step 39599 vol min/aver 0.790! load imb.: force 100.8% Step Time Lambda 39600 19.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53227e+02 4.90020e+02 5.48823e+01 1.79290e+02 1.00101e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18518e+02 -9.94407e+03 -9.08801e+01 -8.15115e+02 -1.18328e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15521e+03 1.90403e+03 -7.25119e+03 3.97570e+02 -6.08658e+01 DD load balancing is limited by minimum cell size in dimension X DD step 39699 vol min/aver 0.790! load imb.: force 115.8% Step Time Lambda 39700 19.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.22116e+02 5.12864e+02 5.42070e+01 1.73684e+02 7.35874e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12977e+02 -9.90533e+03 -9.04485e+01 -8.01916e+02 2.81663e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04544e+03 1.77536e+03 -7.27008e+03 3.70704e+02 -5.64260e+02 DD load balancing is limited by minimum cell size in dimension X DD step 39799 vol min/aver 0.791! load imb.: force 113.9% Step Time Lambda 39800 19.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.35760e+02 5.98012e+02 6.00333e+01 1.19683e+02 7.60635e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36197e+02 -9.91627e+03 -8.92695e+01 -8.36407e+02 -3.52121e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81972e+03 1.54301e+03 -7.27672e+03 3.22188e+02 -6.38955e+02 DD load balancing is limited by minimum cell size in dimension X DD step 39899 vol min/aver 0.791! load imb.: force 93.5% Step Time Lambda 39900 19.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.53330e+02 6.38679e+02 8.02478e+00 1.14775e+02 1.07462e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21973e+02 -9.89533e+03 -8.95868e+01 -7.95413e+02 1.53083e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93456e+03 1.63546e+03 -7.29910e+03 3.41491e+02 -8.69905e+02 DD load balancing is limited by minimum cell size in dimension X DD step 39999 vol min/aver 0.791! load imb.: force 95.4% Step Time Lambda 40000 20.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.53246e+02 6.00205e+02 4.43792e+01 1.44902e+02 6.59104e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05389e+02 -9.92992e+03 -8.90715e+01 -7.49788e+02 -1.70002e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95645e+03 1.64095e+03 -7.31549e+03 3.42639e+02 -9.92225e+02 DD load balancing is limited by minimum cell size in dimension X DD step 40099 vol min/aver 0.791! load imb.: force 90.1% Step Time Lambda 40100 20.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.61689e+02 6.74132e+02 6.63062e+01 1.12186e+02 1.19370e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08654e+02 -9.90453e+03 -8.94288e+01 -7.63424e+02 5.46570e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01450e+03 1.77005e+03 -7.24444e+03 3.69596e+02 -1.44391e+02 DD load balancing is limited by minimum cell size in dimension X DD step 40199 vol min/aver 0.791! load imb.: force 95.4% Step Time Lambda 40200 20.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.12964e+02 8.14988e+02 4.58095e+01 1.67854e+02 1.14546e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.91113e+02 -9.92540e+03 -9.06025e+01 -7.56029e+02 8.11591e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.82394e+03 1.56858e+03 -7.25536e+03 3.27528e+02 -1.57662e+02 DD load balancing is limited by minimum cell size in dimension X DD step 40299 vol min/aver 0.791! load imb.: force 114.7% Step Time Lambda 40300 20.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.92613e+02 6.81420e+02 3.35916e+01 1.25451e+02 1.36590e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30180e+02 -9.88413e+03 -9.04718e+01 -8.00621e+02 -9.13495e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97629e+03 1.69457e+03 -7.28173e+03 3.53834e+02 -8.83180e+01 DD load balancing is limited by minimum cell size in dimension X DD step 40399 vol min/aver 0.791! load imb.: force 92.1% Step Time Lambda 40400 20.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.85931e+02 6.74933e+02 4.77398e+01 1.19112e+02 7.07512e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06200e+02 -9.94715e+03 -9.08779e+01 -7.59172e+02 -9.27433e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99346e+03 1.77954e+03 -7.21392e+03 3.71576e+02 -8.94934e+02 DD load balancing is limited by minimum cell size in dimension X DD step 40499 vol min/aver 0.791! load imb.: force 114.2% Step Time Lambda 40500 20.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.28582e+02 7.39896e+02 8.09349e+00 1.22007e+02 1.29147e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10671e+02 -9.91436e+03 -9.06713e+01 -7.84391e+02 4.88241e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04614e+03 1.86441e+03 -7.18173e+03 3.89299e+02 9.33383e+01 DD load balancing is limited by minimum cell size in dimension X DD step 40599 vol min/aver 0.791! load imb.: force 96.1% Step Time Lambda 40600 20.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.43216e+02 6.87271e+02 6.40053e+01 1.01397e+02 8.70434e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10209e+02 -9.93964e+03 -9.22125e+01 -7.77067e+02 -2.44426e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.91822e+03 1.79727e+03 -7.12095e+03 3.75279e+02 -1.08563e+03 DD load balancing is limited by minimum cell size in dimension X DD step 40699 vol min/aver 0.791! load imb.: force 114.2% Step Time Lambda 40700 20.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.41067e+02 7.20170e+02 3.50183e+01 9.39191e+01 5.64401e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04491e+02 -9.93108e+03 -9.20406e+01 -7.35557e+02 8.72946e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.90669e+03 1.86741e+03 -7.03929e+03 3.89924e+02 -5.04647e+02 DD load balancing is limited by minimum cell size in dimension X DD step 40799 vol min/aver 0.791! load imb.: force 101.5% Step Time Lambda 40800 20.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.46867e+02 8.29490e+02 5.26396e+01 1.27026e+02 1.00017e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36159e+02 -9.92015e+03 -8.99099e+01 -8.07115e+02 -3.93750e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.72891e+03 1.70406e+03 -7.02485e+03 3.55817e+02 -7.09696e+02 DD load balancing is limited by minimum cell size in dimension X DD step 40899 vol min/aver 0.791! load imb.: force 115.7% Step Time Lambda 40900 20.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.31208e+02 1.02022e+03 2.69772e+01 1.41662e+02 7.53643e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97018e+02 -9.94167e+03 -8.96253e+01 -7.59459e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.59831e+03 1.53774e+03 -7.06057e+03 3.21088e+02 -1.02186e+03 DD load balancing is limited by minimum cell size in dimension X DD step 40999 vol min/aver 0.791! load imb.: force 119.0% Step Time Lambda 41000 20.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.08691e+02 5.71085e+02 3.01426e+01 8.77607e+01 1.52010e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33973e+02 -9.91865e+03 -8.86467e+01 -8.42413e+02 -1.03821e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96708e+03 1.89610e+03 -7.07098e+03 3.95915e+02 -7.89085e+02 DD load balancing is limited by minimum cell size in dimension X DD step 41099 vol min/aver 0.791! load imb.: force 103.8% Step Time Lambda 41100 20.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.44252e+02 6.32627e+02 6.75681e+01 1.33436e+02 4.88829e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13642e+02 -9.97312e+03 -8.85322e+01 -7.77917e+02 1.95715e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99720e+03 1.88727e+03 -7.10993e+03 3.94071e+02 -1.20598e+03 DD load balancing is limited by minimum cell size in dimension X DD step 41199 vol min/aver 0.791! load imb.: force 116.4% Step Time Lambda 41200 20.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.54721e+02 6.06662e+02 4.59942e+01 1.15893e+02 1.30076e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32975e+02 -9.90774e+03 -8.89596e+01 -7.99751e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81013e+03 1.66883e+03 -7.14131e+03 3.48459e+02 -4.77455e+02 DD load balancing is limited by minimum cell size in dimension X DD step 41299 vol min/aver 0.791! load imb.: force 96.3% Step Time Lambda 41300 20.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.45459e+02 6.86669e+02 2.40350e+01 1.38147e+02 8.12794e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02037e+02 -9.94642e+03 -8.89430e+01 -7.54724e+02 6.08252e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81185e+03 1.63915e+03 -7.17271e+03 3.42262e+02 -4.23173e+02 DD load balancing is limited by minimum cell size in dimension X DD step 41399 vol min/aver 0.791! load imb.: force 111.7% Step Time Lambda 41400 20.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.66059e+02 6.72071e+02 6.18633e+01 1.72754e+02 1.49273e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48529e+02 -9.91776e+03 -8.93172e+01 -8.52880e+02 1.10513e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.68830e+03 1.50379e+03 -7.18452e+03 3.13998e+02 -7.56206e+02 DD load balancing is limited by minimum cell size in dimension X DD step 41499 vol min/aver 0.791! load imb.: force 118.0% Step Time Lambda 41500 20.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.85972e+02 6.47373e+02 1.66778e+01 1.03548e+02 5.20041e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20604e+02 -9.96219e+03 -8.91069e+01 -7.82529e+02 1.00962e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00664e+03 1.82254e+03 -7.18410e+03 3.80556e+02 -1.08372e+03 DD load balancing is limited by minimum cell size in dimension X DD step 41599 vol min/aver 0.791! load imb.: force 119.1% Step Time Lambda 41600 20.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.25626e+02 6.35444e+02 2.71668e+01 9.33141e+01 7.97976e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18055e+02 -9.91417e+03 -9.00745e+01 -7.83577e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.90842e+03 1.70087e+03 -7.20755e+03 3.55149e+02 -9.37428e+02 DD load balancing is limited by minimum cell size in dimension X DD step 41699 vol min/aver 0.791! load imb.: force 111.4% Step Time Lambda 41700 20.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.63856e+02 7.28892e+02 2.76703e+01 8.30749e+01 8.83565e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.96402e+02 -9.93841e+03 -9.05240e+01 -7.58978e+02 3.45065e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.89621e+03 1.64867e+03 -7.24754e+03 3.44249e+02 -1.06857e+03 DD load balancing is limited by minimum cell size in dimension X DD step 41799 vol min/aver 0.791! load imb.: force 117.0% Step Time Lambda 41800 20.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.51269e+02 7.28477e+02 4.40668e+01 1.01460e+02 9.46600e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.88127e+02 -9.97093e+03 -9.07505e+01 -7.74443e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92807e+03 1.68826e+03 -7.23980e+03 3.52518e+02 -5.42396e+02 DD load balancing is limited by minimum cell size in dimension X DD step 41899 vol min/aver 0.791! load imb.: force 116.4% Step Time Lambda 41900 20.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.90646e+02 6.74721e+02 3.77607e+01 1.39140e+02 1.50825e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47219e+02 -9.95290e+03 -9.03839e+01 -8.84315e+02 -5.24062e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98781e+03 1.78046e+03 -7.20735e+03 3.71769e+02 -2.95460e+02 DD load balancing is limited by minimum cell size in dimension X DD step 41999 vol min/aver 0.791! load imb.: force 116.0% Step Time Lambda 42000 21.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.32277e+02 4.97490e+02 1.92722e+01 1.24608e+02 8.17971e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01967e+02 -9.97289e+03 -8.98119e+01 -7.80335e+02 -2.56527e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08819e+03 1.84521e+03 -7.24298e+03 3.85288e+02 -7.21574e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42099 vol min/aver 0.791! load imb.: force 116.6% Step Time Lambda 42100 21.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.05191e+02 6.42820e+02 1.71571e+01 1.12603e+02 1.48856e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.49905e+02 -9.92966e+03 -8.96799e+01 -8.30149e+02 -9.97728e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97395e+03 1.68470e+03 -7.28925e+03 3.51774e+02 3.22242e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42199 vol min/aver 0.791! load imb.: force 103.7% Step Time Lambda 42200 21.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.56739e+02 6.62851e+02 4.51992e+01 1.16343e+02 7.07529e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27019e+02 -9.94701e+03 -8.89922e+01 -8.07329e+02 3.99282e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86043e+03 1.59619e+03 -7.26424e+03 3.33293e+02 -7.77651e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42299 vol min/aver 0.791! load imb.: force 97.3% Step Time Lambda 42300 21.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.20488e+02 5.10472e+02 2.66448e+01 1.49556e+02 8.67048e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33575e+02 -9.92228e+03 -8.99104e+01 -8.28113e+02 -3.60859e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.91290e+03 1.67323e+03 -7.23966e+03 3.49379e+02 -6.84496e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42399 vol min/aver 0.792! load imb.: force 101.8% Step Time Lambda 42400 21.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.69431e+02 6.62062e+02 1.27587e+01 1.66117e+02 7.08929e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12973e+02 -9.96952e+03 -9.05078e+01 -7.87152e+02 -1.00461e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95395e+03 1.67950e+03 -7.27445e+03 3.50688e+02 -6.00307e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42499 vol min/aver 0.792! load imb.: force 114.7% Step Time Lambda 42500 21.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.26134e+02 5.46541e+02 3.90637e+01 1.40666e+02 7.26379e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.93479e+02 -9.96589e+03 -9.08344e+01 -7.65735e+02 -1.30897e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.90525e+03 1.64181e+03 -7.26344e+03 3.42817e+02 -1.35042e+03 DD load balancing is limited by minimum cell size in dimension X DD step 42599 vol min/aver 0.792! load imb.: force 111.4% Step Time Lambda 42600 21.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.41501e+02 6.87792e+02 3.90110e+01 1.57217e+02 1.16580e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15800e+02 -9.91225e+03 -9.10877e+01 -7.87448e+02 3.54730e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92934e+03 1.70148e+03 -7.22786e+03 3.55278e+02 -3.13330e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42699 vol min/aver 0.792! load imb.: force 115.8% Step Time Lambda 42700 21.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76445e+02 7.30792e+02 5.01405e+01 1.24993e+02 8.67864e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24461e+02 -9.97292e+03 -9.15266e+01 -8.10351e+02 4.38509e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97679e+03 1.73013e+03 -7.24666e+03 3.61261e+02 -8.80634e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42799 vol min/aver 0.792! load imb.: force 113.5% Step Time Lambda 42800 21.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.15508e+02 7.82400e+02 4.31110e+01 1.13101e+02 8.25193e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17542e+02 -9.99523e+03 -9.17047e+01 -7.96883e+02 1.01261e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02863e+03 1.76658e+03 -7.26205e+03 3.68870e+02 -9.60946e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42899 vol min/aver 0.792! load imb.: force 115.9% Step Time Lambda 42900 21.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.59841e+02 7.19837e+02 2.31184e+01 1.26118e+02 1.01816e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07358e+02 -9.95877e+03 -9.10779e+01 -7.86627e+02 1.52323e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09686e+03 1.83132e+03 -7.26554e+03 3.82389e+02 -1.43864e+02 DD load balancing is limited by minimum cell size in dimension X DD step 42999 vol min/aver 0.792! load imb.: force 103.3% Step Time Lambda 43000 21.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.35294e+02 9.02873e+02 4.21195e+01 1.26157e+02 1.07844e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40145e+02 -9.96741e+03 -9.00449e+01 -8.33663e+02 2.99653e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.83368e+03 1.54467e+03 -7.28901e+03 3.22535e+02 -4.49431e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43099 vol min/aver 0.792! load imb.: force 118.0% Step Time Lambda 43100 21.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.89011e+02 9.44825e+02 5.33556e+01 1.30103e+02 1.01290e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05410e+02 -9.90057e+03 -9.00230e+01 -7.80464e+02 4.89228e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74217e+03 1.46665e+03 -7.27552e+03 3.06243e+02 -5.35501e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43199 vol min/aver 0.792! load imb.: force 102.6% Step Time Lambda 43200 21.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.65585e+02 7.75708e+02 4.54904e+01 1.30616e+02 1.05019e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23219e+02 -9.95418e+03 -8.96482e+01 -7.94234e+02 1.48893e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.89093e+03 1.57308e+03 -7.31786e+03 3.28466e+02 -1.51098e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43299 vol min/aver 0.792! load imb.: force 98.4% Step Time Lambda 43300 21.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.35975e+02 6.38996e+02 3.67729e+01 1.09565e+02 1.44256e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21871e+02 -9.88619e+03 -8.89991e+01 -7.95062e+02 9.88572e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.88183e+03 1.57272e+03 -7.30910e+03 3.28392e+02 -7.90774e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43399 vol min/aver 0.792! load imb.: force 102.4% Step Time Lambda 43400 21.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.06022e+02 9.00809e+02 4.99461e+01 1.11801e+02 1.21804e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13684e+02 -9.96553e+03 -8.89036e+01 -8.03702e+02 -2.69104e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.75676e+03 1.42521e+03 -7.33155e+03 2.97590e+02 -4.79916e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43499 vol min/aver 0.792! load imb.: force 114.9% Step Time Lambda 43500 21.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.31070e+02 7.29611e+02 2.00967e+01 1.20778e+02 9.64229e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.87842e+02 -9.98240e+03 -9.01098e+01 -7.54107e+02 1.55556e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93924e+03 1.60466e+03 -7.33459e+03 3.35060e+02 -4.39793e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43599 vol min/aver 0.792! load imb.: force 102.2% Step Time Lambda 43600 21.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.05550e+02 7.77541e+02 3.27018e+01 1.30217e+02 1.39161e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34626e+02 -9.93882e+03 -9.07454e+01 -8.16213e+02 7.38182e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92525e+03 1.60794e+03 -7.31731e+03 3.35745e+02 -3.63748e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43699 vol min/aver 0.792! load imb.: force 118.0% Step Time Lambda 43700 21.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.17224e+02 7.70150e+02 5.72766e+01 1.21655e+02 1.35132e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06271e+02 -9.90800e+03 -9.16756e+01 -7.88726e+02 1.73230e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.77896e+03 1.47467e+03 -7.30429e+03 3.07919e+02 -2.56891e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43799 vol min/aver 0.792! load imb.: force 111.6% Step Time Lambda 43800 21.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.08319e+02 8.41396e+02 3.47729e+01 1.32418e+02 9.87144e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.51348e+02 -9.93836e+03 -9.06172e+01 -8.61466e+02 1.15212e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.82232e+03 1.50144e+03 -7.32088e+03 3.13509e+02 -6.74660e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43899 vol min/aver 0.792! load imb.: force 120.5% Step Time Lambda 43900 21.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.21793e+02 6.46819e+02 2.54725e+01 1.19145e+02 1.27346e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31857e+02 -9.94652e+03 -9.05650e+01 -8.36947e+02 3.41971e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19818e+03 1.91953e+03 -7.27865e+03 4.00807e+02 6.52367e+02 DD load balancing is limited by minimum cell size in dimension X DD step 43999 vol min/aver 0.792! load imb.: force 104.9% Step Time Lambda 44000 22.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.66065e+02 7.70447e+02 1.31380e+01 1.43589e+02 8.24585e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05519e+02 -9.94970e+03 -9.08019e+01 -8.09233e+02 2.53174e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96599e+03 1.65452e+03 -7.31147e+03 3.45472e+02 -7.00559e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44099 vol min/aver 0.792! load imb.: force 104.0% Step Time Lambda 44100 22.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53335e+02 5.95661e+02 2.14117e+01 1.20238e+02 1.28049e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15462e+02 -9.89733e+03 -9.03217e+01 -7.89705e+02 4.96558e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03823e+03 1.72210e+03 -7.31614e+03 3.59582e+02 -8.27457e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44199 vol min/aver 0.792! load imb.: force 95.0% Step Time Lambda 44200 22.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.82057e+02 7.25407e+02 4.52949e+01 1.25943e+02 1.54720e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25018e+02 -9.98013e+03 -8.98307e+01 -7.94059e+02 -1.10955e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.90668e+03 1.63892e+03 -7.26776e+03 3.42216e+02 -8.66060e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44299 vol min/aver 0.792! load imb.: force 102.5% Step Time Lambda 44300 22.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.88263e+02 7.15359e+02 4.90941e+01 1.71854e+02 1.56759e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34312e+02 -9.96224e+03 -8.88616e+01 -8.28076e+02 -1.90054e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86544e+03 1.60629e+03 -7.25915e+03 3.35402e+02 -6.83171e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44399 vol min/aver 0.792! load imb.: force 116.4% Step Time Lambda 44400 22.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.11707e+02 5.55957e+02 3.08726e+01 1.45273e+02 1.11589e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.64883e+02 -9.97624e+03 -8.98553e+01 -7.30205e+02 -3.52077e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07605e+03 1.79232e+03 -7.28373e+03 3.74246e+02 -4.31939e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44499 vol min/aver 0.792! load imb.: force 108.9% Step Time Lambda 44500 22.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.93337e+02 7.44039e+02 2.36696e+01 1.23991e+02 7.77367e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19277e+02 -9.97531e+03 -9.04889e+01 -7.69228e+02 6.45079e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84653e+03 1.55150e+03 -7.29502e+03 3.23962e+02 -7.34998e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44599 vol min/aver 0.792! load imb.: force 102.2% Step Time Lambda 44600 22.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.84449e+02 6.65829e+02 2.96359e+01 1.31372e+02 6.50920e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23900e+02 -9.95481e+03 -9.18967e+01 -7.93811e+02 -1.53455e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84177e+03 1.52834e+03 -7.31343e+03 3.19125e+02 -9.93537e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44699 vol min/aver 0.792! load imb.: force 103.0% Step Time Lambda 44700 22.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.71386e+02 6.36428e+02 1.38548e+01 1.15282e+02 6.14665e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12612e+02 -9.96814e+03 -9.13382e+01 -7.82850e+02 -1.52085e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93282e+03 1.59488e+03 -7.33794e+03 3.33018e+02 -1.02563e+03 DD load balancing is limited by minimum cell size in dimension X DD step 44799 vol min/aver 0.792! load imb.: force 103.9% Step Time Lambda 44800 22.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.35746e+02 8.14042e+02 1.79013e+01 1.21694e+02 1.02730e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41886e+02 -9.94195e+03 -9.08915e+01 -8.24556e+02 -2.02167e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.82542e+03 1.48550e+03 -7.33992e+03 3.10180e+02 -9.32416e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44899 vol min/aver 0.793! load imb.: force 102.9% Step Time Lambda 44900 22.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.16385e+02 7.23199e+02 2.60055e+01 1.25758e+02 9.43781e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19535e+02 -9.98801e+03 -9.05812e+01 -8.12211e+02 -3.02704e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98857e+03 1.67502e+03 -7.31355e+03 3.49752e+02 -6.72785e+02 DD load balancing is limited by minimum cell size in dimension X DD step 44999 vol min/aver 0.793! load imb.: force 100.8% Step Time Lambda 45000 22.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.81643e+02 7.90509e+02 1.91321e+01 1.33022e+02 9.58258e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29003e+02 -9.96228e+03 -9.02443e+01 -8.21777e+02 -5.58730e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93075e+03 1.62236e+03 -7.30839e+03 3.38756e+02 -1.03085e+03 DD load balancing is limited by minimum cell size in dimension X DD step 45099 vol min/aver 0.793! load imb.: force 101.5% Step Time Lambda 45100 22.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.35582e+02 6.04098e+02 6.26637e+01 1.43578e+02 9.32164e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02778e+02 -9.93640e+03 -9.05842e+01 -7.67095e+02 4.55891e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04760e+03 1.71323e+03 -7.33437e+03 3.57731e+02 -5.61559e+02 DD load balancing is limited by minimum cell size in dimension X DD step 45199 vol min/aver 0.793! load imb.: force 107.7% Step Time Lambda 45200 22.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.99008e+02 6.27526e+02 6.05561e+01 1.29605e+02 1.01533e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22250e+02 -9.96346e+03 -9.07660e+01 -8.21251e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03500e+03 1.72073e+03 -7.31427e+03 3.59297e+02 -3.48753e+02 DD load balancing is limited by minimum cell size in dimension X DD step 45299 vol min/aver 0.793! load imb.: force 113.2% Step Time Lambda 45300 22.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.45207e+02 6.89419e+02 1.66046e+01 9.74660e+01 8.77174e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04622e+02 -9.99486e+03 -9.14601e+01 -7.75065e+02 2.09857e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11825e+03 1.78904e+03 -7.32921e+03 3.73560e+02 -7.16072e+02 DD load balancing is limited by minimum cell size in dimension X DD step 45399 vol min/aver 0.793! load imb.: force 114.2% Step Time Lambda 45400 22.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.26394e+02 6.79810e+02 1.67993e+01 1.15933e+02 9.20755e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30905e+02 -9.96219e+03 -9.13918e+01 -8.16565e+02 -5.19041e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10875e+03 1.75421e+03 -7.35454e+03 3.66288e+02 -5.63866e+02 DD load balancing is limited by minimum cell size in dimension X DD step 45499 vol min/aver 0.793! load imb.: force 102.7% Step Time Lambda 45500 22.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.96736e+02 7.01869e+02 6.78059e+01 1.19233e+02 7.33210e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32673e+02 -9.99100e+03 -9.18640e+01 -8.11975e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10320e+03 1.70233e+03 -7.40087e+03 3.55454e+02 -9.19499e+02 DD load balancing is limited by minimum cell size in dimension X DD step 45599 vol min/aver 0.793! load imb.: force 100.4% Step Time Lambda 45600 22.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.78024e+02 6.25670e+02 4.08998e+01 1.03527e+02 7.36271e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33572e+02 -9.98058e+03 -9.21814e+01 -8.01772e+02 5.08075e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11871e+03 1.72142e+03 -7.39729e+03 3.59440e+02 -6.72108e+02 DD load balancing is limited by minimum cell size in dimension X DD step 45699 vol min/aver 0.793! load imb.: force 101.1% Step Time Lambda 45700 22.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.49302e+02 5.62459e+02 6.76529e+01 1.62381e+02 9.59668e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07669e+02 -9.96470e+03 -9.24797e+01 -7.81161e+02 5.01556e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99241e+03 1.58843e+03 -7.40398e+03 3.31672e+02 -1.28726e+03 DD load balancing is limited by minimum cell size in dimension X DD step 45799 vol min/aver 0.793! load imb.: force 92.2% Step Time Lambda 45800 22.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.83284e+02 7.09669e+02 2.21543e+01 1.19808e+02 7.23033e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21705e+02 -9.95324e+03 -9.13612e+01 -7.80261e+02 -2.10377e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99804e+03 1.60703e+03 -7.39101e+03 3.35557e+02 -9.25171e+02 DD load balancing is limited by minimum cell size in dimension X DD step 45899 vol min/aver 0.793! load imb.: force 97.8% Step Time Lambda 45900 22.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.19760e+02 6.82547e+02 2.01001e+01 1.19074e+02 1.54160e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13215e+02 -9.97201e+03 -9.12319e+01 -7.87388e+02 6.44392e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03533e+03 1.64308e+03 -7.39225e+03 3.43083e+02 -3.08188e+02 DD load balancing is limited by minimum cell size in dimension X DD step 45999 vol min/aver 0.793! load imb.: force 92.4% Step Time Lambda 46000 23.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.99441e+02 7.22825e+02 5.30027e+01 1.78240e+02 1.11139e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09213e+02 -9.95923e+03 -9.06253e+01 -7.96136e+02 2.73212e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86940e+03 1.48132e+03 -7.38807e+03 3.09308e+02 -4.58579e+02 DD load balancing is limited by minimum cell size in dimension X DD step 46099 vol min/aver 0.793! load imb.: force 94.9% Step Time Lambda 46100 23.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.54403e+02 7.42600e+02 8.40785e+01 1.63058e+02 1.08529e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.85858e+02 -9.95776e+03 -9.06898e+01 -7.79280e+02 4.01698e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.78518e+03 1.46754e+03 -7.31765e+03 3.06429e+02 -7.75382e+02 DD load balancing is limited by minimum cell size in dimension X DD step 46199 vol min/aver 0.793! load imb.: force 90.3% Step Time Lambda 46200 23.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.90526e+02 7.59928e+02 3.80447e+01 7.43639e+01 8.73456e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12841e+02 -9.98594e+03 -9.14888e+01 -7.85759e+02 2.94002e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99720e+03 1.68894e+03 -7.30825e+03 3.52660e+02 -8.65129e+02 DD load balancing is limited by minimum cell size in dimension X DD step 46299 vol min/aver 0.793! load imb.: force 107.9% Step Time Lambda 46300 23.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.61161e+02 6.48873e+02 6.84317e+01 1.45011e+02 8.80038e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25511e+02 -9.98378e+03 -9.13326e+01 -7.92869e+02 -1.48823e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93247e+03 1.61192e+03 -7.32056e+03 3.36576e+02 -1.19693e+03 DD load balancing is limited by minimum cell size in dimension X DD step 46399 vol min/aver 0.793! load imb.: force 101.7% Step Time Lambda 46400 23.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.64087e+02 6.13494e+02 5.52483e+01 1.40451e+02 8.82744e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41730e+02 -9.97378e+03 -9.07428e+01 -8.08909e+02 1.73013e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96997e+03 1.62414e+03 -7.34583e+03 3.39128e+02 -1.22108e+02 DD load balancing is limited by minimum cell size in dimension X DD step 46499 vol min/aver 0.793! load imb.: force 99.6% Step Time Lambda 46500 23.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.33858e+02 5.58461e+02 2.19632e+01 1.29728e+02 9.95414e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04680e+02 -9.97334e+03 -9.09290e+01 -7.67161e+02 -1.53760e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98474e+03 1.60559e+03 -7.37915e+03 3.35255e+02 -1.47824e+03 DD load balancing is limited by minimum cell size in dimension X DD step 46599 vol min/aver 0.793! load imb.: force 99.1% Step Time Lambda 46600 23.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.22366e+02 4.98704e+02 4.92309e+01 1.38093e+02 1.03378e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15119e+02 -9.96071e+03 -9.18183e+01 -7.69465e+02 1.53838e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19356e+03 1.79966e+03 -7.39390e+03 3.75778e+02 1.90047e+02 DD load balancing is limited by minimum cell size in dimension X DD step 46699 vol min/aver 0.793! load imb.: force 98.9% Step Time Lambda 46700 23.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.54627e+02 8.33603e+02 2.14726e+01 1.62720e+02 7.08970e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.93634e+02 -9.95253e+03 -9.29690e+01 -7.66901e+02 5.48206e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86996e+03 1.46927e+03 -7.40069e+03 3.06792e+02 -9.21178e+02 DD load balancing is limited by minimum cell size in dimension X DD step 46799 vol min/aver 0.793! load imb.: force 88.8% Step Time Lambda 46800 23.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.28499e+02 6.10989e+02 4.32671e+01 1.80664e+02 1.19319e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33138e+02 -9.95833e+03 -9.40713e+01 -7.98681e+02 4.03944e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03481e+03 1.62427e+03 -7.41053e+03 3.39156e+02 9.59136e+01 DD load balancing is limited by minimum cell size in dimension X DD step 46899 vol min/aver 0.793! load imb.: force 94.9% Step Time Lambda 46900 23.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.54727e+02 7.40419e+02 2.01525e+01 1.25646e+02 6.28597e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.57722e+02 -9.95522e+03 -9.32119e+01 -6.86536e+02 -2.09465e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.77553e+03 1.37149e+03 -7.40404e+03 2.86374e+02 -1.68339e+03 DD load balancing is limited by minimum cell size in dimension X DD step 46999 vol min/aver 0.793! load imb.: force 98.3% Step Time Lambda 47000 23.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.87649e+02 6.49572e+02 1.39562e+01 1.23235e+02 9.74392e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28638e+02 -9.93496e+03 -9.19364e+01 -7.98029e+02 1.97907e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02246e+03 1.60919e+03 -7.41326e+03 3.36008e+02 -7.86846e+02 DD load balancing is limited by minimum cell size in dimension X DD step 47099 vol min/aver 0.793! load imb.: force 111.8% Step Time Lambda 47100 23.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.37528e+02 5.66595e+02 1.89070e+01 1.08775e+02 7.99430e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02546e+02 -9.94168e+03 -9.28214e+01 -7.40970e+02 1.99228e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05918e+03 1.63956e+03 -7.41962e+03 3.42349e+02 -1.05799e+03 DD load balancing is limited by minimum cell size in dimension X DD step 47199 vol min/aver 0.794! load imb.: force 115.6% Step Time Lambda 47200 23.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.07707e+02 7.33946e+02 2.46729e+01 1.74418e+02 1.02066e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11580e+02 -9.96261e+03 -9.20801e+01 -7.57089e+02 -1.37620e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.85877e+03 1.41973e+03 -7.43904e+03 2.96446e+02 -9.51347e+02 DD load balancing is limited by minimum cell size in dimension X DD step 47299 vol min/aver 0.794! load imb.: force 99.6% Step Time Lambda 47300 23.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.78157e+02 5.47416e+02 2.38386e+01 1.37591e+02 1.12544e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09465e+02 -9.93405e+03 -9.12218e+01 -7.88372e+02 1.04407e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00358e+03 1.54236e+03 -7.46123e+03 3.22052e+02 -6.83321e+02 DD load balancing is limited by minimum cell size in dimension X DD step 47399 vol min/aver 0.794! load imb.: force 91.3% Step Time Lambda 47400 23.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.73134e+02 7.03967e+02 2.06211e+01 1.71724e+02 7.87910e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14345e+02 -9.97441e+03 -9.08691e+01 -7.67974e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97067e+03 1.50785e+03 -7.46282e+03 3.14847e+02 -1.76540e+03 DD load balancing is limited by minimum cell size in dimension X DD step 47499 vol min/aver 0.794! load imb.: force 96.7% Step Time Lambda 47500 23.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.28857e+02 6.68520e+02 2.45194e+01 1.14541e+02 9.72498e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28187e+02 -9.96092e+03 -9.17252e+01 -7.88798e+02 3.57779e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07600e+03 1.73602e+03 -7.33998e+03 3.62489e+02 -1.13468e+03 DD load balancing is limited by minimum cell size in dimension X DD step 47599 vol min/aver 0.794! load imb.: force 96.4% Step Time Lambda 47600 23.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.93952e+02 6.24520e+02 3.51345e+01 1.24942e+02 7.85944e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04691e+02 -9.97464e+03 -9.15483e+01 -7.47811e+02 -4.48650e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05261e+03 1.85081e+03 -7.20180e+03 3.86458e+02 -3.16507e+02 DD load balancing is limited by minimum cell size in dimension X DD step 47699 vol min/aver 0.794! load imb.: force 92.9% Step Time Lambda 47700 23.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.37706e+02 7.14143e+02 1.78626e+01 1.01945e+02 6.35441e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.83028e+02 -9.95742e+03 -9.18638e+01 -7.17194e+02 -3.48444e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.94860e+03 1.75936e+03 -7.18924e+03 3.67362e+02 -7.97529e+02 DD load balancing is limited by minimum cell size in dimension X DD step 47799 vol min/aver 0.794! load imb.: force 104.7% Step Time Lambda 47800 23.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.17494e+02 6.94998e+02 1.63301e+01 1.04451e+02 7.88962e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97032e+02 -9.98420e+03 -9.26558e+01 -7.44818e+02 1.57912e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99668e+03 1.84587e+03 -7.15081e+03 3.85427e+02 -8.03454e+02 DD load balancing is limited by minimum cell size in dimension X DD step 47899 vol min/aver 0.794! load imb.: force 113.0% Step Time Lambda 47900 23.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.77549e+02 6.58032e+02 5.66902e+01 1.57730e+02 1.72889e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42897e+02 -9.97336e+03 -9.25703e+01 -8.16761e+02 -8.80099e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.91778e+03 1.73073e+03 -7.18705e+03 3.61385e+02 -4.42893e+02 DD load balancing is limited by minimum cell size in dimension X DD step 47999 vol min/aver 0.794! load imb.: force 102.5% Step Time Lambda 48000 24.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.89083e+02 6.25746e+02 3.45477e+01 1.55069e+02 8.46806e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97788e+02 -9.97217e+03 -9.22427e+01 -7.63315e+02 1.64255e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03917e+03 1.77251e+03 -7.26666e+03 3.70109e+02 -6.30361e+02 DD load balancing is limited by minimum cell size in dimension X DD step 48099 vol min/aver 0.794! load imb.: force 101.2% Step Time Lambda 48100 24.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.48258e+02 7.24060e+02 5.30433e+01 1.18979e+02 9.82130e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19571e+02 -9.93782e+03 -9.07386e+01 -7.90107e+02 2.00998e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.85453e+03 2.00656e+03 -6.84797e+03 4.18980e+02 -8.68272e+02 DD load balancing is limited by minimum cell size in dimension X DD step 48199 vol min/aver 0.794! load imb.: force 98.9% Step Time Lambda 48200 24.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.12122e+02 7.90528e+02 8.49223e+01 1.58329e+02 6.80479e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.54536e+02 -9.95575e+03 -9.08462e+01 -6.86653e+02 -4.22734e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.76899e+03 1.86692e+03 -6.90207e+03 3.89823e+02 -1.40707e+03 DD load balancing is limited by minimum cell size in dimension X DD step 48299 vol min/aver 0.794! load imb.: force 100.1% Step Time Lambda 48300 24.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.58516e+02 7.26295e+02 5.86356e+01 1.54323e+02 7.34382e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.89041e+02 -9.96230e+03 -9.14915e+01 -7.53620e+02 -1.88348e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74718e+03 1.80646e+03 -6.94072e+03 3.77198e+02 -8.42901e+02 DD load balancing is limited by minimum cell size in dimension X DD step 48399 vol min/aver 0.794! load imb.: force 115.6% Step Time Lambda 48400 24.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.81348e+02 9.34650e+02 4.69355e+01 1.44382e+02 1.10627e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94311e+02 -9.93638e+03 -9.10526e+01 -7.38544e+02 1.13224e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.65259e+03 1.68566e+03 -6.96693e+03 3.51974e+02 -3.11528e+02 DD load balancing is limited by minimum cell size in dimension X DD step 48499 vol min/aver 0.794! load imb.: force 115.6% Step Time Lambda 48500 24.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.08597e+02 7.99240e+02 1.96470e+01 1.63791e+02 9.09382e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.87471e+02 -9.97275e+03 -9.25410e+01 -7.55752e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95136e+03 1.95555e+03 -6.99581e+03 4.08328e+02 -3.16715e+02 DD load balancing is limited by minimum cell size in dimension X DD step 48599 vol min/aver 0.794! load imb.: force 95.5% Step Time Lambda 48600 24.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.16813e+02 6.53711e+02 4.22681e+01 1.32513e+02 8.77460e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.81387e+02 -9.93869e+03 -9.03555e+01 -7.54279e+02 -1.75268e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97064e+03 1.96861e+03 -7.00202e+03 4.11056e+02 -1.12458e+03 DD load balancing is limited by minimum cell size in dimension X DD step 48699 vol min/aver 0.794! load imb.: force 94.2% Step Time Lambda 48700 24.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.96864e+02 8.25766e+02 3.21388e+01 1.53343e+02 1.08012e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26430e+02 -9.92191e+03 -8.92659e+01 -8.44731e+02 -1.56009e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81491e+03 1.80722e+03 -7.00770e+03 3.77356e+02 -7.06518e+02 DD load balancing is limited by minimum cell size in dimension X DD step 48799 vol min/aver 0.794! load imb.: force 110.1% Step Time Lambda 48800 24.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.14222e+02 7.98646e+02 2.81219e+01 1.43087e+02 5.44828e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.73779e+02 -9.97759e+03 -8.99238e+01 -7.41050e+02 3.97597e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.69225e+03 1.66320e+03 -7.02905e+03 3.47284e+02 -1.43619e+03 DD load balancing is limited by minimum cell size in dimension X DD step 48899 vol min/aver 0.794! load imb.: force 95.8% Step Time Lambda 48900 24.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.72294e+02 6.95077e+02 3.18198e+01 1.43292e+02 1.07277e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21643e+02 -9.90906e+03 -8.98837e+01 -8.05956e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.83350e+03 1.79068e+03 -7.04282e+03 3.73902e+02 -5.93566e+02 DD load balancing is limited by minimum cell size in dimension X DD step 48999 vol min/aver 0.794! load imb.: force 97.5% Step Time Lambda 49000 24.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.91608e+02 8.41827e+02 1.41544e+01 1.21177e+02 1.17468e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06037e+02 -9.96826e+03 -9.01216e+01 -7.97740e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86385e+03 1.76709e+03 -7.09676e+03 3.68977e+02 -7.43120e+02 DD load balancing is limited by minimum cell size in dimension X DD step 49099 vol min/aver 0.794! load imb.: force 96.9% Step Time Lambda 49100 24.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.29522e+02 6.62165e+02 2.27584e+01 1.18635e+02 9.32452e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08035e+02 -9.99007e+03 -9.01693e+01 -7.65750e+02 3.07206e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00856e+03 1.91000e+03 -7.09856e+03 3.98817e+02 -1.26189e+03 DD load balancing is limited by minimum cell size in dimension X DD step 49199 vol min/aver 0.794! load imb.: force 96.9% Step Time Lambda 49200 24.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.59522e+02 6.98452e+02 2.96574e+01 1.07957e+02 9.42063e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01167e+02 -9.95196e+03 -8.93702e+01 -7.53417e+02 4.42431e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99936e+03 1.87595e+03 -7.12342e+03 3.91707e+02 -7.49810e+02 DD load balancing is limited by minimum cell size in dimension X DD step 49299 vol min/aver 0.795! load imb.: force 92.1% Step Time Lambda 49300 24.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.24438e+02 7.52546e+02 4.40897e+01 1.43355e+02 8.21217e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94683e+02 -9.99469e+03 -8.89711e+01 -7.34311e+02 3.80566e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.87293e+03 1.69775e+03 -7.17518e+03 3.54499e+02 -7.49310e+02 DD load balancing is limited by minimum cell size in dimension X DD step 49399 vol min/aver 0.795! load imb.: force 96.8% Step Time Lambda 49400 24.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.16623e+02 7.65474e+02 2.89117e+01 1.24750e+02 1.10985e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.76731e+02 -9.98780e+03 -9.07879e+01 -7.31260e+02 3.46977e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.88291e+03 1.67928e+03 -7.20363e+03 3.50641e+02 -8.70261e+02 DD load balancing is limited by minimum cell size in dimension X DD step 49499 vol min/aver 0.795! load imb.: force 96.3% Step Time Lambda 49500 24.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.30406e+02 7.08957e+02 1.54665e+01 1.37930e+02 1.26249e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94145e+02 -1.00095e+04 -9.14303e+01 -7.16999e+02 1.07492e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00371e+03 1.80659e+03 -7.19712e+03 3.77226e+02 -2.76468e+02 DD load balancing is limited by minimum cell size in dimension X DD step 49599 vol min/aver 0.795! load imb.: force 96.3% Step Time Lambda 49600 24.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.88796e+02 7.58477e+02 1.02896e+01 1.14851e+02 1.45414e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33699e+02 -9.96805e+03 -9.26583e+01 -7.81495e+02 -1.14924e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99183e+03 1.73048e+03 -7.26135e+03 3.61334e+02 -4.93890e+02 DD load balancing is limited by minimum cell size in dimension X DD step 49699 vol min/aver 0.795! load imb.: force 95.0% Step Time Lambda 49700 24.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.07636e+02 7.18942e+02 2.30603e+01 1.72984e+02 9.97086e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.95467e+02 -1.00331e+04 -9.25030e+01 -7.45541e+02 -1.06620e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95440e+03 1.74781e+03 -7.20659e+03 3.64951e+02 -9.95629e+02 DD load balancing is limited by minimum cell size in dimension X DD step 49799 vol min/aver 0.795! load imb.: force 96.7% Step Time Lambda 49800 24.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.05262e+02 8.44081e+02 2.07335e+01 1.34949e+02 1.30106e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04917e+02 -9.98831e+03 -9.27962e+01 -7.69923e+02 -2.03180e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81301e+03 1.61569e+03 -7.19732e+03 3.37364e+02 -7.86181e+02 DD load balancing is limited by minimum cell size in dimension X DD step 49899 vol min/aver 0.795! load imb.: force 92.5% Step Time Lambda 49900 24.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.52803e+02 6.74304e+02 3.52323e+01 1.23771e+02 1.24055e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34030e+02 -9.97602e+03 -9.38284e+01 -7.63400e+02 -1.25116e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.79030e+03 1.57486e+03 -7.21544e+03 3.28839e+02 -1.29307e+03 DD load balancing is limited by minimum cell size in dimension X DD step 49999 vol min/aver 0.795! load imb.: force 91.5% Step Time Lambda 50000 25.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.46158e+02 7.08270e+02 5.48145e+01 1.59015e+02 1.43058e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09324e+02 -1.00094e+04 -9.24206e+01 -7.48622e+02 -1.90496e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.83176e+03 1.59949e+03 -7.23227e+03 3.33982e+02 -1.02222e+03 DD load balancing is limited by minimum cell size in dimension X DD step 50099 vol min/aver 0.795! load imb.: force 88.6% Step Time Lambda 50100 25.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.16762e+02 7.30376e+02 3.49429e+01 1.56029e+02 8.91619e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20704e+02 -1.00235e+04 -9.13413e+01 -7.64487e+02 7.09986e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92422e+03 1.76132e+03 -7.16290e+03 3.67773e+02 -1.07789e+03 DD load balancing is limited by minimum cell size in dimension X DD step 50199 vol min/aver 0.795! load imb.: force 88.8% Step Time Lambda 50200 25.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.20994e+02 7.85334e+02 4.28040e+01 1.40811e+02 1.41106e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13337e+02 -9.94084e+03 -9.21906e+01 -7.25682e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81433e+03 1.60754e+03 -7.20679e+03 3.35662e+02 -3.99300e+02 DD load balancing is limited by minimum cell size in dimension X DD step 50299 vol min/aver 0.795! load imb.: force 86.3% Step Time Lambda 50300 25.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.92652e+02 7.29980e+02 6.16890e+01 1.98768e+02 7.27492e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.98370e+02 -1.00094e+04 -9.10304e+01 -7.05525e+02 1.24378e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.85047e+03 1.64237e+03 -7.20810e+03 3.42935e+02 -9.57668e+02 DD load balancing is limited by minimum cell size in dimension X DD step 50399 vol min/aver 0.795! load imb.: force 95.4% Step Time Lambda 50400 25.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.55558e+02 8.22171e+02 1.98186e+01 1.32188e+02 1.29040e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21973e+02 -9.96984e+03 -9.03455e+01 -7.58783e+02 2.31588e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.83591e+03 1.66108e+03 -7.17482e+03 3.46842e+02 1.80838e+02 DD load balancing is limited by minimum cell size in dimension X DD step 50499 vol min/aver 0.795! load imb.: force 91.8% Step Time Lambda 50500 25.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.48281e+02 6.94193e+02 2.63161e+01 1.50221e+02 1.05703e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.92169e+02 -1.00235e+04 -9.01690e+01 -7.17020e+02 9.66914e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.90410e+03 1.81764e+03 -7.08646e+03 3.79533e+02 -1.47158e+03 DD load balancing is limited by minimum cell size in dimension X DD step 50599 vol min/aver 0.795! load imb.: force 95.4% Step Time Lambda 50600 25.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.45628e+02 8.64091e+02 1.84752e+01 1.31829e+02 7.01722e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07193e+02 -1.00117e+04 -9.04196e+01 -7.29012e+02 -4.25358e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.79382e+03 1.68164e+03 -7.11218e+03 3.51135e+02 -1.37843e+03 DD load balancing is limited by minimum cell size in dimension X DD step 50699 vol min/aver 0.795! load imb.: force 97.2% Step Time Lambda 50700 25.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.15665e+02 7.64183e+02 2.28928e+01 1.18514e+02 1.66948e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30739e+02 -9.95704e+03 -9.18937e+01 -7.65232e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.79522e+03 1.65839e+03 -7.13683e+03 3.46280e+02 -1.96516e+02 DD load balancing is limited by minimum cell size in dimension X DD step 50799 vol min/aver 0.795! load imb.: force 96.3% Step Time Lambda 50800 25.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.49358e+02 6.67360e+02 7.39335e+01 1.89266e+02 9.87230e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30849e+02 -1.00156e+04 -9.15428e+01 -8.02956e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.90065e+03 1.71882e+03 -7.18182e+03 3.58899e+02 -9.99005e+02 DD load balancing is limited by minimum cell size in dimension X DD step 50899 vol min/aver 0.795! load imb.: force 87.3% Step Time Lambda 50900 25.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.74922e+02 7.47662e+02 7.55545e+00 1.02195e+02 1.32817e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25252e+02 -9.98829e+03 -9.09887e+01 -7.71790e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96067e+03 1.75293e+03 -7.20774e+03 3.66021e+02 -9.84628e+02 DD load balancing is limited by minimum cell size in dimension X DD step 50999 vol min/aver 0.795! load imb.: force 96.6% Step Time Lambda 51000 25.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.78363e+02 6.75004e+02 1.03577e+01 1.29280e+02 1.34189e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13843e+02 -1.00130e+04 -9.20901e+01 -7.24157e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98819e+03 1.73988e+03 -7.24831e+03 3.63295e+02 -5.93480e+02 DD load balancing is limited by minimum cell size in dimension X DD step 51099 vol min/aver 0.795! load imb.: force 97.3% Step Time Lambda 51100 25.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.45684e+02 6.84520e+02 3.21284e+01 1.03102e+02 6.01125e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.74693e+02 -9.99753e+03 -9.22422e+01 -7.02825e+02 6.84673e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09168e+03 1.79006e+03 -7.30162e+03 3.73773e+02 -1.26468e+03 DD load balancing is limited by minimum cell size in dimension X DD step 51199 vol min/aver 0.796! load imb.: force 94.5% Step Time Lambda 51200 25.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.95398e+02 6.09916e+02 3.37957e+01 9.80159e+01 1.02613e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42773e+02 -1.00168e+04 -9.18098e+01 -7.62054e+02 2.86441e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98525e+03 1.70516e+03 -7.28009e+03 3.56046e+02 -8.19756e+02 DD load balancing is limited by minimum cell size in dimension X DD step 51299 vol min/aver 0.796! load imb.: force 96.1% Step Time Lambda 51300 25.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.26561e+02 6.60063e+02 1.11909e+01 1.05698e+02 6.92756e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90041e+02 -9.98978e+03 -9.21430e+01 -7.12106e+02 3.55904e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.82764e+03 1.55828e+03 -7.26936e+03 3.25376e+02 -1.77267e+03 DD load balancing is limited by minimum cell size in dimension X DD step 51399 vol min/aver 0.796! load imb.: force 111.7% Step Time Lambda 51400 25.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.81251e+02 5.82005e+02 2.49447e+01 8.65651e+01 8.50884e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05517e+02 -1.00308e+04 -9.08389e+01 -7.39448e+02 5.05841e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19518e+03 1.89776e+03 -7.29742e+03 3.96262e+02 -1.03463e+03 DD load balancing is limited by minimum cell size in dimension X DD step 51499 vol min/aver 0.796! load imb.: force 107.1% Step Time Lambda 51500 25.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.36596e+02 6.28443e+02 3.88458e+01 8.84965e+01 9.74462e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25693e+02 -1.00074e+04 -9.09958e+01 -8.11015e+02 5.04444e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99335e+03 1.65099e+03 -7.34236e+03 3.44735e+02 -8.49356e+02 DD load balancing is limited by minimum cell size in dimension X DD step 51599 vol min/aver 0.796! load imb.: force 115.3% Step Time Lambda 51600 25.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.09991e+02 5.95372e+02 2.47100e+01 1.06239e+02 6.53561e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00138e+02 -1.00241e+04 -9.15924e+01 -7.69129e+02 -1.51779e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18456e+03 1.81666e+03 -7.36790e+03 3.79327e+02 -1.13716e+03 DD load balancing is limited by minimum cell size in dimension X DD step 51699 vol min/aver 0.796! load imb.: force 115.0% Step Time Lambda 51700 25.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.82180e+02 4.27296e+02 8.20345e+00 1.16284e+02 1.14277e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25802e+02 -9.98718e+03 -9.14594e+01 -8.28138e+02 -2.53319e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33527e+03 1.99333e+03 -7.34194e+03 4.16217e+02 -9.05673e+02 DD load balancing is limited by minimum cell size in dimension X DD step 51799 vol min/aver 0.796! load imb.: force 96.8% Step Time Lambda 51800 25.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.15885e+02 6.35696e+02 1.35484e+01 1.32519e+02 7.02112e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90007e+02 -1.00312e+04 -9.28715e+01 -7.27686e+02 -4.95810e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09441e+03 1.73246e+03 -7.36194e+03 3.61747e+02 -1.13527e+03 DD load balancing is limited by minimum cell size in dimension X DD step 51899 vol min/aver 0.796! load imb.: force 98.5% Step Time Lambda 51900 25.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.84249e+02 7.43663e+02 5.38958e+00 9.23853e+01 9.76687e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09912e+02 -1.00057e+04 -9.31399e+01 -7.77689e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04324e+03 1.66054e+03 -7.38270e+03 3.46729e+02 -1.25345e+03 DD load balancing is limited by minimum cell size in dimension X DD step 51999 vol min/aver 0.796! load imb.: force 100.3% Step Time Lambda 52000 26.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.50098e+02 7.79111e+02 5.09797e+01 1.33092e+02 1.29033e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48203e+02 -1.00196e+04 -9.25369e+01 -7.87480e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.90907e+03 1.55096e+03 -7.35811e+03 3.23849e+02 -6.07527e+02 DD load balancing is limited by minimum cell size in dimension X DD step 52099 vol min/aver 0.796! load imb.: force 117.9% Step Time Lambda 52100 26.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.36727e+02 6.05301e+02 1.39882e+01 8.35143e+01 7.81847e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.91892e+02 -9.97706e+03 -9.30053e+01 -7.57355e+02 5.58972e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11725e+03 1.75325e+03 -7.36401e+03 3.66086e+02 -8.24041e+02 DD load balancing is limited by minimum cell size in dimension X DD step 52199 vol min/aver 0.796! load imb.: force 97.9% Step Time Lambda 52200 26.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.67015e+02 6.35334e+02 2.18552e+01 1.11433e+02 7.35969e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12368e+02 -9.96179e+03 -9.36174e+01 -7.55531e+02 1.03722e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08829e+03 1.72309e+03 -7.36521e+03 3.59790e+02 -1.47554e+03 DD load balancing is limited by minimum cell size in dimension X DD step 52299 vol min/aver 0.796! load imb.: force 116.8% Step Time Lambda 52300 26.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.77722e+02 7.29319e+02 1.18122e+01 9.29564e+01 1.05559e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17606e+02 -1.00045e+04 -9.40230e+01 -7.90389e+02 5.38828e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95344e+03 1.58312e+03 -7.37032e+03 3.30563e+02 -1.13247e+03 DD load balancing is limited by minimum cell size in dimension X DD step 52399 vol min/aver 0.796! load imb.: force 97.1% Step Time Lambda 52400 26.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.56854e+02 7.29771e+02 2.17049e+01 1.66641e+02 9.68865e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44448e+02 -1.00266e+04 -9.35828e+01 -7.98631e+02 -4.45346e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00300e+03 1.69262e+03 -7.31038e+03 3.53428e+02 -8.80972e+02 DD load balancing is limited by minimum cell size in dimension X DD step 52499 vol min/aver 0.796! load imb.: force 118.8% Step Time Lambda 52500 26.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.94039e+02 5.64915e+02 3.61521e+01 1.63747e+02 1.37226e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24136e+02 -1.00035e+04 -9.34538e+01 -7.69978e+02 1.44523e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04523e+03 1.71197e+03 -7.33326e+03 3.57468e+02 -7.94631e+02 DD load balancing is limited by minimum cell size in dimension X DD step 52599 vol min/aver 0.796! load imb.: force 115.8% Step Time Lambda 52600 26.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.78590e+02 7.57988e+02 2.87221e+01 1.27642e+02 6.37119e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12611e+02 -1.00280e+04 -9.33279e+01 -7.35045e+02 -9.55197e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98809e+03 1.63448e+03 -7.35361e+03 3.41288e+02 -1.14896e+03 DD load balancing is limited by minimum cell size in dimension X DD step 52699 vol min/aver 0.796! load imb.: force 93.5% Step Time Lambda 52700 26.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.54722e+02 5.93998e+02 6.75342e+01 1.23530e+02 1.33304e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16532e+02 -9.97765e+03 -9.27457e+01 -7.59458e+02 -2.56872e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.94280e+03 1.57527e+03 -7.36753e+03 3.28925e+02 -6.87720e+02 DD load balancing is limited by minimum cell size in dimension X DD step 52799 vol min/aver 0.796! load imb.: force 113.6% Step Time Lambda 52800 26.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.16485e+02 6.04138e+02 5.25876e+01 1.33823e+02 8.23534e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17678e+02 -1.00165e+04 -9.21206e+01 -7.50445e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05197e+03 1.67113e+03 -7.38084e+03 3.48940e+02 -1.43700e+03 DD load balancing is limited by minimum cell size in dimension X DD step 52899 vol min/aver 0.796! load imb.: force 93.2% Step Time Lambda 52900 26.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.06884e+02 6.88992e+02 3.00274e+01 1.29235e+02 8.84818e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07811e+02 -1.00458e+04 -9.23194e+01 -7.28909e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81562e+03 1.56595e+03 -7.24967e+03 3.26979e+02 -6.40779e+02 DD load balancing is limited by minimum cell size in dimension X DD step 52999 vol min/aver 0.796! load imb.: force 111.1% Step Time Lambda 53000 26.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.39917e+02 7.77428e+02 4.56735e+01 1.60309e+02 1.25623e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33486e+02 -1.00409e+04 -9.17349e+01 -8.02486e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.75266e+03 1.49179e+03 -7.26087e+03 3.11492e+02 -4.40125e+02 DD load balancing is limited by minimum cell size in dimension X DD step 53099 vol min/aver 0.797! load imb.: force 98.5% Step Time Lambda 53100 26.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.78011e+02 6.65901e+02 7.37953e+01 1.33464e+02 8.31510e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01394e+02 -1.00299e+04 -9.05560e+01 -7.78619e+02 -2.98407e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96638e+03 1.67457e+03 -7.29181e+03 3.49658e+02 -1.32093e+03 DD load balancing is limited by minimum cell size in dimension X DD step 53199 vol min/aver 0.797! load imb.: force 107.3% Step Time Lambda 53200 26.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.69758e+02 7.21060e+02 2.21230e+01 1.48086e+02 1.49952e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.98459e+02 -1.00212e+04 -9.07534e+01 -7.49498e+02 -5.87264e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05260e+03 1.76071e+03 -7.29189e+03 3.67645e+02 1.11284e+02 DD load balancing is limited by minimum cell size in dimension X DD step 53299 vol min/aver 0.797! load imb.: force 119.0% Step Time Lambda 53300 26.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.54815e+02 5.97406e+02 2.15827e+01 1.41217e+02 9.39096e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.84923e+02 -1.00018e+04 -9.25034e+01 -7.62977e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16338e+03 1.84830e+03 -7.31507e+03 3.85935e+02 -9.79030e+02 DD load balancing is limited by minimum cell size in dimension X DD step 53399 vol min/aver 0.797! load imb.: force 118.7% Step Time Lambda 53400 26.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.23991e+02 6.26633e+02 2.20754e+01 1.21728e+02 7.76370e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07104e+02 -1.00099e+04 -9.22336e+01 -7.90877e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11382e+03 1.78002e+03 -7.33380e+03 3.71677e+02 -6.24981e+02 DD load balancing is limited by minimum cell size in dimension X DD step 53499 vol min/aver 0.797! load imb.: force 118.8% Step Time Lambda 53500 26.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.58764e+02 6.18909e+02 4.02276e+01 1.42594e+02 1.10415e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03648e+02 -9.98420e+03 -9.14638e+01 -7.61902e+02 1.53655e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96148e+03 1.62257e+03 -7.33891e+03 3.38801e+02 -9.78763e+02 DD load balancing is limited by minimum cell size in dimension X DD step 53599 vol min/aver 0.797! load imb.: force 118.2% Step Time Lambda 53600 26.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.01269e+02 7.49721e+02 1.02189e+01 8.40821e+01 1.21033e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04068e+02 -1.00200e+04 -9.08722e+01 -7.69808e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.91031e+03 1.55207e+03 -7.35824e+03 3.24080e+02 -6.26657e+02 DD load balancing is limited by minimum cell size in dimension X DD step 53699 vol min/aver 0.797! load imb.: force 99.6% Step Time Lambda 53700 26.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.50167e+02 6.63775e+02 1.99831e+01 8.16893e+01 1.05999e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07781e+02 -9.99026e+03 -9.12766e+01 -7.56403e+02 7.61947e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.90779e+03 1.54537e+03 -7.36242e+03 3.22680e+02 -1.59385e+02 DD load balancing is limited by minimum cell size in dimension X DD step 53799 vol min/aver 0.797! load imb.: force 98.8% Step Time Lambda 53800 26.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.52637e+02 5.96404e+02 3.60491e+01 7.93754e+01 5.99781e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99385e+02 -1.00668e+04 -9.09544e+01 -7.31899e+02 -6.48528e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97231e+03 1.64727e+03 -7.32504e+03 3.43957e+02 -1.22838e+03 DD load balancing is limited by minimum cell size in dimension X DD step 53899 vol min/aver 0.797! load imb.: force 96.7% Step Time Lambda 53900 26.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.88206e+02 5.30522e+02 5.99802e+00 8.90066e+01 1.18027e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19418e+02 -1.00248e+04 -9.11034e+01 -7.96215e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06099e+03 1.71574e+03 -7.34525e+03 3.58254e+02 -8.95824e+02 DD load balancing is limited by minimum cell size in dimension X DD step 53999 vol min/aver 0.797! load imb.: force 97.6% Step Time Lambda 54000 27.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.55168e+02 7.55174e+02 1.38013e+01 9.89995e+01 9.29116e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06822e+02 -1.00106e+04 -9.10911e+01 -7.79441e+02 5.82371e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95244e+03 1.60960e+03 -7.34284e+03 3.36092e+02 -2.09105e+02 DD load balancing is limited by minimum cell size in dimension X DD step 54099 vol min/aver 0.797! load imb.: force 113.8% Step Time Lambda 54100 27.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.89812e+02 8.15540e+02 2.64551e+01 1.05551e+02 9.99297e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.98789e+02 -9.94745e+03 -9.11988e+01 -7.93710e+02 -7.94212e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.69707e+03 1.65216e+03 -7.04492e+03 3.44979e+02 -3.53077e+02 DD load balancing is limited by minimum cell size in dimension X DD step 54199 vol min/aver 0.797! load imb.: force 101.4% Step Time Lambda 54200 27.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.11215e+02 7.77880e+02 2.79884e+01 1.18125e+02 8.96920e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94111e+02 -1.00112e+04 -9.07005e+01 -7.67036e+02 -9.34699e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.75928e+03 1.75093e+03 -7.00835e+03 3.65604e+02 -4.92405e+02 DD load balancing is limited by minimum cell size in dimension X DD step 54299 vol min/aver 0.797! load imb.: force 96.2% Step Time Lambda 54300 27.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.81988e+02 7.34977e+02 8.43337e+00 1.36442e+02 9.25037e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06071e+02 -1.00405e+04 -9.03719e+01 -7.85189e+02 -9.98010e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96559e+03 2.22525e+03 -6.74034e+03 4.64642e+02 -9.77190e+02 DD load balancing is limited by minimum cell size in dimension X DD step 54399 vol min/aver 0.797! load imb.: force 97.1% Step Time Lambda 54400 27.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.25426e+02 8.65014e+02 3.81998e+01 1.71318e+02 1.17687e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.95183e+02 -1.00321e+04 -9.11783e+01 -7.60903e+02 -3.22757e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.57462e+03 1.74431e+03 -6.83031e+03 3.64221e+02 -1.15970e+03 DD load balancing is limited by minimum cell size in dimension X DD step 54499 vol min/aver 0.797! load imb.: force 100.2% Step Time Lambda 54500 27.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.62799e+02 7.52011e+02 1.40964e+01 1.39361e+02 6.29624e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10972e+02 -1.00525e+04 -9.20934e+01 -7.81262e+02 -7.48941e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99112e+03 2.11781e+03 -6.87331e+03 4.42209e+02 -9.62136e+02 DD load balancing is limited by minimum cell size in dimension X DD step 54599 vol min/aver 0.797! load imb.: force 101.5% Step Time Lambda 54600 27.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.57943e+02 6.13883e+02 4.94593e+01 1.39813e+02 1.36856e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08505e+02 -1.00329e+04 -9.27855e+01 -7.39956e+02 -1.43181e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.67348e+03 1.87550e+03 -6.79798e+03 3.91613e+02 -7.55939e+02 DD load balancing is limited by minimum cell size in dimension X DD step 54699 vol min/aver 0.797! load imb.: force 111.8% Step Time Lambda 54700 27.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.22294e+02 5.42347e+02 3.67211e+01 1.30682e+02 6.87915e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01933e+02 -1.00589e+04 -9.31675e+01 -7.67495e+02 5.08625e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11632e+03 2.26808e+03 -6.84823e+03 4.73587e+02 -4.64318e+02 DD load balancing is limited by minimum cell size in dimension X DD step 54799 vol min/aver 0.797! load imb.: force 115.1% Step Time Lambda 54800 27.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.37113e+02 6.22488e+02 4.07146e+01 1.02972e+02 1.89923e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12325e+02 -9.99662e+03 -9.40590e+01 -7.99164e+02 -1.02414e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.88533e+03 1.98145e+03 -6.90388e+03 4.13737e+02 -3.01356e+02 DD load balancing is limited by minimum cell size in dimension X DD step 54899 vol min/aver 0.797! load imb.: force 115.5% Step Time Lambda 54900 27.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.86603e+02 8.51494e+02 5.96176e+01 1.17814e+02 7.29608e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.83321e+02 -1.00788e+04 -9.34733e+01 -7.46170e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84666e+03 1.90354e+03 -6.94312e+03 3.97468e+02 -1.23303e+03 DD load balancing is limited by minimum cell size in dimension X DD step 54999 vol min/aver 0.797! load imb.: force 113.9% Step Time Lambda 55000 27.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.54207e+02 6.80991e+02 7.48746e+01 1.58687e+02 1.24353e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00804e+02 -1.00442e+04 -9.28599e+01 -7.57603e+02 4.67189e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.80026e+03 1.80657e+03 -6.99369e+03 3.77221e+02 -8.52690e+02 DD load balancing is limited by minimum cell size in dimension X DD step 55099 vol min/aver 0.798! load imb.: force 113.7% Step Time Lambda 55100 27.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.18719e+02 5.91616e+02 9.93981e+00 1.94163e+02 1.16495e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03223e+02 -1.00426e+04 -9.34093e+01 -7.73484e+02 -1.50953e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07682e+03 2.00424e+03 -7.07258e+03 4.18496e+02 -2.92449e+02 DD load balancing is limited by minimum cell size in dimension X DD step 55199 vol min/aver 0.798! load imb.: force 112.2% Step Time Lambda 55200 27.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.90394e+02 6.24645e+02 5.27231e+01 1.42265e+02 9.42239e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97563e+02 -1.00278e+04 -9.25892e+01 -7.63157e+02 -6.01683e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98775e+03 1.87864e+03 -7.10912e+03 3.92269e+02 -7.97089e+02 DD load balancing is limited by minimum cell size in dimension X DD step 55299 vol min/aver 0.798! load imb.: force 96.8% Step Time Lambda 55300 27.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.89047e+02 7.93643e+02 1.86459e+01 1.29436e+02 7.35172e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.82493e+02 -1.00667e+04 -9.31498e+01 -7.55841e+02 -6.36996e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.83528e+03 1.69270e+03 -7.14259e+03 3.53443e+02 -1.36197e+03 DD load balancing is limited by minimum cell size in dimension X DD step 55399 vol min/aver 0.798! load imb.: force 96.8% Step Time Lambda 55400 27.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.38939e+02 7.62044e+02 4.96348e+01 1.74812e+02 1.43592e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16492e+02 -1.00360e+04 -9.45173e+01 -7.86678e+02 -1.50918e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.73322e+03 1.57865e+03 -7.15457e+03 3.29630e+02 -1.60990e+03 DD load balancing is limited by minimum cell size in dimension X DD step 55499 vol min/aver 0.798! load imb.: force 96.9% Step Time Lambda 55500 27.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.52631e+02 7.31813e+02 6.11475e+01 1.69783e+02 1.29842e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03211e+02 -1.00623e+04 -9.40821e+01 -7.69526e+02 -1.20091e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.87864e+03 1.75134e+03 -7.12730e+03 3.65689e+02 2.58285e+02 DD load balancing is limited by minimum cell size in dimension X DD step 55599 vol min/aver 0.798! load imb.: force 99.5% Step Time Lambda 55600 27.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.21214e+02 8.55473e+02 3.50928e+01 1.76061e+02 1.07618e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.70312e+02 -1.00243e+04 -9.46119e+01 -7.67659e+02 -6.03098e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.72139e+03 1.56690e+03 -7.15449e+03 3.27177e+02 -8.89514e+02 DD load balancing is limited by minimum cell size in dimension X DD step 55699 vol min/aver 0.798! load imb.: force 100.3% Step Time Lambda 55700 27.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.25019e+02 7.59484e+02 2.25145e+01 1.36452e+02 2.37534e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09269e+02 -1.00621e+04 -9.32752e+01 -7.84231e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.84935e+03 1.68245e+03 -7.16689e+03 3.51305e+02 5.20576e+01 DD load balancing is limited by minimum cell size in dimension X DD step 55799 vol min/aver 0.798! load imb.: force 100.7% Step Time Lambda 55800 27.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.75981e+02 5.89980e+02 5.00828e+01 2.07566e+02 9.10346e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24501e+02 -1.00829e+04 -9.39003e+01 -8.05964e+02 -1.35933e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04374e+03 1.81852e+03 -7.22522e+03 3.79717e+02 -8.54199e+02 DD load balancing is limited by minimum cell size in dimension X DD step 55899 vol min/aver 0.798! load imb.: force 98.8% Step Time Lambda 55900 27.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.23365e+02 5.33153e+02 5.54217e+01 1.47117e+02 1.04688e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13646e+02 -1.00632e+04 -9.34504e+01 -7.71595e+02 -4.53472e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95539e+03 1.74142e+03 -7.21397e+03 3.63617e+02 -1.03617e+03 DD load balancing is limited by minimum cell size in dimension X DD step 55999 vol min/aver 0.798! load imb.: force 113.8% Step Time Lambda 56000 28.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.11642e+02 5.75061e+02 1.63304e+01 1.14249e+02 7.78894e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01452e+02 -1.00949e+04 -9.41762e+01 -7.33691e+02 -1.04026e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13656e+03 1.88511e+03 -7.25145e+03 3.93621e+02 -1.22396e+03 DD load balancing is limited by minimum cell size in dimension X DD step 56099 vol min/aver 0.798! load imb.: force 115.0% Step Time Lambda 56100 28.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.25668e+02 6.09707e+02 2.73145e+01 1.24304e+02 9.51483e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.92778e+02 -1.00924e+04 -9.39448e+01 -7.28492e+02 -1.89718e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24178e+03 1.94842e+03 -7.29335e+03 4.06840e+02 -3.66822e+02 DD load balancing is limited by minimum cell size in dimension X DD step 56199 vol min/aver 0.798! load imb.: force 103.0% Step Time Lambda 56200 28.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.82634e+02 5.63683e+02 5.90276e+01 1.67998e+02 7.23765e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17972e+02 -1.00685e+04 -9.39525e+01 -7.58583e+02 -4.57490e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06189e+03 1.73411e+03 -7.32778e+03 3.62091e+02 -9.60221e+02 DD load balancing is limited by minimum cell size in dimension X DD step 56299 vol min/aver 0.798! load imb.: force 101.8% Step Time Lambda 56300 28.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.26122e+02 5.92232e+02 2.12063e+01 1.62897e+02 8.64596e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00808e+02 -1.00599e+04 -9.42527e+01 -7.84272e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04868e+03 1.68557e+03 -7.36311e+03 3.51956e+02 -1.21184e+03 DD load balancing is limited by minimum cell size in dimension X DD step 56399 vol min/aver 0.798! load imb.: force 95.8% Step Time Lambda 56400 28.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.35897e+02 7.15299e+02 2.86226e+01 1.69175e+02 1.05749e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99445e+02 -1.00822e+04 -9.43592e+01 -7.83798e+02 4.52699e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00161e+03 1.62789e+03 -7.37371e+03 3.39912e+02 -8.77091e+02 DD load balancing is limited by minimum cell size in dimension X DD step 56499 vol min/aver 0.798! load imb.: force 97.6% Step Time Lambda 56500 28.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.88187e+02 5.64655e+02 3.05247e+01 1.82672e+02 1.48390e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33428e+02 -1.00245e+04 -9.40754e+01 -7.84123e+02 4.63505e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15017e+03 1.73283e+03 -7.41734e+03 3.61824e+02 -3.52992e+02 DD load balancing is limited by minimum cell size in dimension X DD step 56599 vol min/aver 0.798! load imb.: force 100.3% Step Time Lambda 56600 28.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.20479e+02 6.64705e+02 7.87203e+01 1.60268e+02 7.80188e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94115e+02 -1.00729e+04 -9.24743e+01 -7.52771e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02184e+03 1.60713e+03 -7.41471e+03 3.35576e+02 -8.50569e+02 DD load balancing is limited by minimum cell size in dimension X DD step 56699 vol min/aver 0.798! load imb.: force 96.2% Step Time Lambda 56700 28.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.40278e+02 6.20461e+02 2.21627e+01 1.63621e+02 7.70292e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30077e+02 -1.00178e+04 -9.22117e+01 -7.85548e+02 -4.45853e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04635e+03 1.62232e+03 -7.42404e+03 3.38748e+02 -2.74432e+02 DD load balancing is limited by minimum cell size in dimension X DD step 56799 vol min/aver 0.798! load imb.: force 95.0% Step Time Lambda 56800 28.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.56094e+02 8.90218e+02 1.96464e+01 1.43792e+02 1.03045e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05600e+02 -1.00816e+04 -9.15760e+01 -7.71236e+02 -4.76794e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93078e+03 1.49821e+03 -7.43257e+03 3.12835e+02 -2.16045e+02 DD load balancing is limited by minimum cell size in dimension X DD step 56899 vol min/aver 0.798! load imb.: force 99.9% Step Time Lambda 56900 28.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.84673e+02 6.65288e+02 1.03355e+01 1.30566e+02 1.49818e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42955e+02 -1.00201e+04 -9.17009e+01 -7.87348e+02 3.52651e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01202e+03 1.57744e+03 -7.43459e+03 3.29377e+02 -7.43821e+02 DD load balancing is limited by minimum cell size in dimension X DD step 56999 vol min/aver 0.798! load imb.: force 96.3% Step Time Lambda 57000 28.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.75110e+02 6.60556e+02 1.37479e+01 1.01074e+02 1.06536e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16652e+02 -1.00578e+04 -9.21339e+01 -7.47964e+02 -7.97975e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02503e+03 1.57789e+03 -7.44714e+03 3.29472e+02 -9.50504e+02 DD load balancing is limited by minimum cell size in dimension X DD step 57099 vol min/aver 0.798! load imb.: force 93.0% Step Time Lambda 57100 28.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.54230e+02 6.38933e+02 4.05962e+01 1.12080e+02 9.56452e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.86904e+02 -1.00852e+04 -9.23800e+01 -7.20500e+02 -2.70547e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07235e+03 1.61631e+03 -7.45604e+03 3.37493e+02 -3.70140e+02 DD load balancing is limited by minimum cell size in dimension X DD step 57199 vol min/aver 0.798! load imb.: force 93.2% Step Time Lambda 57200 28.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.51052e+02 6.98884e+02 4.90547e+01 1.31857e+02 1.08224e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04903e+02 -1.00582e+04 -9.23433e+01 -7.48169e+02 -1.62777e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.85491e+03 1.52601e+03 -7.32890e+03 3.18638e+02 -7.80634e+02 DD load balancing is limited by minimum cell size in dimension X DD step 57299 vol min/aver 0.798! load imb.: force 95.7% Step Time Lambda 57300 28.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.06444e+02 8.42626e+02 2.03018e+01 1.56259e+02 1.08846e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12318e+02 -1.00794e+04 -9.23012e+01 -7.39355e+02 -5.83087e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.77009e+03 1.42202e+03 -7.34807e+03 2.96925e+02 -1.14653e+03 DD load balancing is limited by minimum cell size in dimension X DD step 57399 vol min/aver 0.799! load imb.: force 110.2% Step Time Lambda 57400 28.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.39059e+02 5.36018e+02 1.76246e+01 1.14116e+02 1.11492e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18708e+02 -1.00541e+04 -9.24212e+01 -7.65225e+02 -4.00506e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27875e+03 1.91644e+03 -7.36231e+03 4.00163e+02 -4.07870e+02 DD load balancing is limited by minimum cell size in dimension X DD step 57499 vol min/aver 0.799! load imb.: force 112.8% Step Time Lambda 57500 28.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.15442e+02 7.27722e+02 3.24937e+01 1.51393e+02 1.19410e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12774e+02 -9.99897e+03 -9.15310e+01 -7.90151e+02 -8.68834e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02229e+03 1.65992e+03 -7.36237e+03 3.46600e+02 -5.89965e+02 DD load balancing is limited by minimum cell size in dimension X DD step 57599 vol min/aver 0.799! load imb.: force 114.0% Step Time Lambda 57600 28.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.58290e+02 6.83300e+02 2.97054e+01 1.36227e+02 7.04168e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15131e+02 -1.00661e+04 -9.09780e+01 -7.64475e+02 -8.59829e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02937e+03 1.65596e+03 -7.37340e+03 3.45773e+02 4.16313e+02 DD load balancing is limited by minimum cell size in dimension X DD step 57699 vol min/aver 0.799! load imb.: force 114.0% Step Time Lambda 57700 28.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.02071e+02 7.15273e+02 1.98740e+01 1.35198e+02 9.81811e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15113e+02 -1.00275e+04 -9.07024e+01 -8.18959e+02 5.57445e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.85143e+03 1.47642e+03 -7.37501e+03 3.08284e+02 -7.80513e+02 DD load balancing is limited by minimum cell size in dimension X DD step 57799 vol min/aver 0.799! load imb.: force 95.8% Step Time Lambda 57800 28.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.70018e+02 6.75884e+02 4.73834e+01 1.28679e+02 7.22597e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04825e+02 -1.00252e+04 -9.14825e+01 -7.82956e+02 -1.27620e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.91337e+03 1.51553e+03 -7.39784e+03 3.16450e+02 -1.09051e+03 DD load balancing is limited by minimum cell size in dimension X DD step 57899 vol min/aver 0.799! load imb.: force 117.1% Step Time Lambda 57900 28.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.05040e+02 6.66121e+02 3.08668e+01 1.37172e+02 7.91416e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.95417e+02 -1.00517e+04 -9.09984e+01 -7.54065e+02 5.78616e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08241e+03 1.71937e+03 -7.36304e+03 3.59012e+02 -3.88945e+02 DD load balancing is limited by minimum cell size in dimension X DD step 57999 vol min/aver 0.799! load imb.: force 116.2% Step Time Lambda 58000 29.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.59806e+02 6.49235e+02 2.39326e+01 1.15033e+02 1.07292e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30310e+02 -1.00201e+04 -9.12713e+01 -7.61577e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98729e+03 1.60937e+03 -7.37792e+03 3.36045e+02 -9.08043e+02 DD load balancing is limited by minimum cell size in dimension X DD step 58099 vol min/aver 0.799! load imb.: force 117.6% Step Time Lambda 58100 29.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.08450e+02 4.68079e+02 3.85794e+01 1.63346e+02 1.11835e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18813e+02 -1.00627e+04 -9.10730e+01 -7.69351e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21405e+03 1.82747e+03 -7.38658e+03 3.81585e+02 -3.93854e+02 DD load balancing is limited by minimum cell size in dimension X DD step 58199 vol min/aver 0.799! load imb.: force 117.6% Step Time Lambda 58200 29.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.87434e+02 6.38584e+02 2.21971e+01 1.33984e+02 9.17090e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29458e+02 -1.00866e+04 -9.07696e+01 -7.74621e+02 -1.53053e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05020e+03 1.66273e+03 -7.38748e+03 3.47185e+02 -1.02459e+03 DD load balancing is limited by minimum cell size in dimension X DD step 58299 vol min/aver 0.799! load imb.: force 111.9% Step Time Lambda 58300 29.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.56976e+02 6.30194e+02 1.55718e+01 1.17198e+02 1.14405e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42002e+02 -1.00119e+04 -9.04275e+01 -8.11048e+02 3.99039e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03300e+03 1.64069e+03 -7.39231e+03 3.42583e+02 -2.51265e+02 DD load balancing is limited by minimum cell size in dimension X DD step 58399 vol min/aver 0.799! load imb.: force 117.7% Step Time Lambda 58400 29.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.92606e+02 6.75430e+02 1.56135e+01 1.21347e+02 9.78099e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44629e+02 -1.00673e+04 -9.11095e+01 -8.07134e+02 3.00248e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01512e+03 1.57670e+03 -7.43842e+03 3.29223e+02 -7.61312e+02 DD load balancing is limited by minimum cell size in dimension X DD step 58499 vol min/aver 0.799! load imb.: force 115.6% Step Time Lambda 58500 29.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.31310e+02 6.40034e+02 2.40711e+01 1.13402e+02 9.12950e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12347e+02 -1.00675e+04 -9.10903e+01 -7.64643e+02 -4.31132e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21119e+03 1.75634e+03 -7.45485e+03 3.66732e+02 -4.67086e+01 DD load balancing is limited by minimum cell size in dimension X DD step 58599 vol min/aver 0.799! load imb.: force 117.9% Step Time Lambda 58600 29.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.96778e+02 7.42322e+02 1.87250e+01 1.13168e+02 9.89575e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90693e+02 -1.00239e+04 -9.14555e+01 -7.94512e+02 1.80510e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04909e+03 1.58821e+03 -7.46088e+03 3.31626e+02 -3.44905e+02 DD load balancing is limited by minimum cell size in dimension X DD step 58699 vol min/aver 0.799! load imb.: force 104.2% Step Time Lambda 58700 29.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.41352e+02 6.68952e+02 6.21161e+01 8.77023e+01 1.29938e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00207e+02 -1.00080e+04 -9.18568e+01 -7.97984e+02 4.01048e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00357e+03 1.53023e+03 -7.47334e+03 3.19519e+02 -3.67046e+02 DD load balancing is limited by minimum cell size in dimension X DD step 58799 vol min/aver 0.799! load imb.: force 103.2% Step Time Lambda 58800 29.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.80729e+02 6.59519e+02 7.25666e+01 1.12033e+02 8.35315e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08118e+02 -1.00369e+04 -9.15293e+01 -7.73405e+02 -5.72216e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08588e+03 1.66422e+03 -7.42165e+03 3.47498e+02 -6.30428e+02 DD load balancing is limited by minimum cell size in dimension X DD step 58899 vol min/aver 0.799! load imb.: force 100.0% Step Time Lambda 58900 29.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.24723e+02 7.27501e+02 2.69402e+01 1.14505e+02 9.68456e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27351e+02 -1.00527e+04 -9.25135e+01 -7.91741e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11912e+03 1.65635e+03 -7.46277e+03 3.45854e+02 -7.54696e+01 DD load balancing is limited by minimum cell size in dimension X DD step 58999 vol min/aver 0.799! load imb.: force 101.1% Step Time Lambda 59000 29.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.09484e+02 6.17582e+02 1.53224e+01 1.25451e+02 8.84192e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02616e+02 -1.00496e+04 -9.19978e+01 -7.51475e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13423e+03 1.66505e+03 -7.46918e+03 3.47670e+02 -7.09182e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59099 vol min/aver 0.799! load imb.: force 99.2% Step Time Lambda 59100 29.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.62798e+02 6.64456e+02 6.27866e+01 1.71985e+02 1.29458e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36791e+02 -1.00296e+04 -9.25782e+01 -8.07807e+02 5.20147e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99649e+03 1.58681e+03 -7.40968e+03 3.31333e+02 -1.75634e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59199 vol min/aver 0.799! load imb.: force 98.7% Step Time Lambda 59200 29.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.34779e+02 5.84097e+02 2.52477e+01 1.35370e+02 8.18091e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05840e+02 -1.00696e+04 -9.30936e+01 -7.49219e+02 -1.33584e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24606e+03 1.80934e+03 -7.43672e+03 3.77798e+02 -7.65177e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59299 vol min/aver 0.799! load imb.: force 113.7% Step Time Lambda 59300 29.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.95871e+02 6.67908e+02 1.45022e+01 1.41533e+02 9.93582e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27737e+02 -1.00414e+04 -9.22480e+01 -7.71026e+02 2.90010e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05483e+03 1.60829e+03 -7.44654e+03 3.35819e+02 -6.85421e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59399 vol min/aver 0.799! load imb.: force 111.7% Step Time Lambda 59400 29.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.40175e+02 8.20143e+02 4.92355e+01 1.31123e+02 1.15320e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40397e+02 -1.00389e+04 -9.14284e+01 -8.01383e+02 3.27970e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03201e+03 1.65569e+03 -7.37633e+03 3.45716e+02 -3.31174e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59499 vol min/aver 0.799! load imb.: force 99.3% Step Time Lambda 59500 29.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.75930e+02 8.21146e+02 1.95705e+01 1.48456e+02 9.36930e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44252e+02 -1.00799e+04 -8.95580e+01 -8.04096e+02 -2.13980e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97261e+03 1.63685e+03 -7.33576e+03 3.41783e+02 -4.87833e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59599 vol min/aver 0.799! load imb.: force 96.5% Step Time Lambda 59600 29.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.21732e+02 7.36827e+02 2.83191e+01 1.34694e+02 7.55061e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03437e+02 -1.00665e+04 -8.88861e+01 -7.47386e+02 1.00272e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00128e+03 1.65961e+03 -7.34166e+03 3.46535e+02 -3.34326e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59699 vol min/aver 0.799! load imb.: force 98.4% Step Time Lambda 59700 29.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.16513e+02 6.63177e+02 4.23571e+01 1.32237e+02 1.04550e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17381e+02 -1.00002e+04 -8.89231e+01 -7.64792e+02 -2.51637e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98021e+03 1.61056e+03 -7.36965e+03 3.36293e+02 -5.55504e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59799 vol min/aver 0.799! load imb.: force 99.7% Step Time Lambda 59800 29.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.25199e+02 5.82017e+02 2.62384e+01 1.09582e+02 7.62491e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05851e+02 -1.00482e+04 -8.94766e+01 -7.43871e+02 -4.51158e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95684e+03 1.63947e+03 -7.31737e+03 3.42330e+02 -1.18365e+03 DD load balancing is limited by minimum cell size in dimension X DD step 59899 vol min/aver 0.799! load imb.: force 99.7% Step Time Lambda 59900 29.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.13453e+02 6.80051e+02 1.03081e+01 1.04086e+02 1.02091e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34072e+02 -1.00242e+04 -9.01234e+01 -8.14779e+02 4.82111e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08461e+03 1.69632e+03 -7.38829e+03 3.54200e+02 -8.38631e+02 DD load balancing is limited by minimum cell size in dimension X DD step 59999 vol min/aver 0.799! load imb.: force 94.8% Step Time Lambda 60000 30.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.20287e+02 7.10513e+02 2.26330e+01 1.24773e+02 1.13214e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12388e+02 -1.00238e+04 -9.17024e+01 -7.47554e+02 -2.56018e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06183e+03 1.64087e+03 -7.42095e+03 3.42622e+02 4.51419e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60099 vol min/aver 0.799! load imb.: force 99.5% Step Time Lambda 60100 30.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.49132e+02 6.51719e+02 3.22661e+01 1.15729e+02 1.45443e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17066e+02 -1.00469e+04 -9.15325e+01 -7.55022e+02 2.43204e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98188e+03 1.56081e+03 -7.42107e+03 3.25904e+02 -7.24819e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60199 vol min/aver 0.799! load imb.: force 100.1% Step Time Lambda 60200 30.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.80652e+02 4.85682e+02 2.13816e+01 1.39221e+02 8.64717e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33047e+02 -1.00860e+04 -9.05652e+01 -8.00229e+02 -3.29148e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23358e+03 1.80007e+03 -7.43352e+03 3.75863e+02 -4.87800e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60299 vol min/aver 0.799! load imb.: force 100.5% Step Time Lambda 60300 30.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.54328e+02 5.56409e+02 6.05511e+00 9.09188e+01 8.44400e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18619e+02 -1.00541e+04 -9.08927e+01 -7.58356e+02 -3.27400e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19588e+03 1.81225e+03 -7.38363e+03 3.78406e+02 -5.46385e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60399 vol min/aver 0.799! load imb.: force 100.3% Step Time Lambda 60400 30.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.62172e+02 6.24155e+02 1.99059e+01 1.08558e+02 9.74811e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.56433e+02 -1.00310e+04 -8.98538e+01 -8.03536e+02 5.70886e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05001e+03 1.68637e+03 -7.36364e+03 3.52123e+02 -4.41952e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60499 vol min/aver 0.800! load imb.: force 99.8% Step Time Lambda 60500 30.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.17129e+02 7.79035e+02 4.25159e+01 1.51469e+02 1.39740e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01751e+02 -9.95952e+03 -9.01963e+01 -7.59916e+02 7.02028e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.57097e+03 1.43223e+03 -7.13874e+03 2.99057e+02 -1.05278e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60599 vol min/aver 0.800! load imb.: force 91.1% Step Time Lambda 60600 30.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.01495e+02 6.22838e+02 2.97608e+01 1.87945e+02 1.06048e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28594e+02 -1.00592e+04 -9.14241e+01 -7.53223e+02 -3.18653e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93039e+03 1.67733e+03 -7.25307e+03 3.50234e+02 -7.54596e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60699 vol min/aver 0.800! load imb.: force 101.0% Step Time Lambda 60700 30.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.34967e+02 5.78790e+02 2.83237e+01 9.05188e+01 1.05810e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04392e+02 -1.00308e+04 -9.26041e+01 -7.50635e+02 -6.05049e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13183e+03 1.88310e+03 -7.24873e+03 3.93200e+02 -9.70695e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60799 vol min/aver 0.800! load imb.: force 99.9% Step Time Lambda 60800 30.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.88817e+02 7.88321e+02 2.39725e+01 9.58014e+01 4.96196e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01179e+02 -1.00510e+04 -9.30200e+01 -7.72389e+02 2.88226e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06868e+03 1.79985e+03 -7.26883e+03 3.75817e+02 -7.44716e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60899 vol min/aver 0.800! load imb.: force 100.7% Step Time Lambda 60900 30.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.35940e+02 6.46470e+02 4.46426e+01 1.20724e+02 1.17208e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18698e+02 -9.96232e+03 -9.14611e+01 -8.54479e+02 -3.03750e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92761e+03 1.63610e+03 -7.29151e+03 3.41626e+02 -2.86220e+02 DD load balancing is limited by minimum cell size in dimension X DD step 60999 vol min/aver 0.800! load imb.: force 100.7% Step Time Lambda 61000 30.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.04690e+02 6.05580e+02 2.46801e+01 1.28579e+02 8.35120e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16705e+02 -1.00757e+04 -9.06507e+01 -7.83505e+02 -6.62193e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09277e+03 1.75540e+03 -7.33737e+03 3.66536e+02 -9.12338e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61099 vol min/aver 0.800! load imb.: force 99.8% Step Time Lambda 61100 30.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.52028e+02 7.59259e+02 3.13542e+01 1.13730e+02 1.14535e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08539e+02 -1.00286e+04 -9.25701e+01 -7.88072e+02 -3.02123e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02984e+03 1.65536e+03 -7.37448e+03 3.45647e+02 -1.67624e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61199 vol min/aver 0.800! load imb.: force 98.6% Step Time Lambda 61200 30.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.28328e+02 7.10953e+02 1.07689e+01 1.10389e+02 7.28880e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99441e+02 -1.00549e+04 -9.03005e+01 -7.32511e+02 -4.94998e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14540e+03 1.75576e+03 -7.38964e+03 3.66611e+02 -6.68825e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61299 vol min/aver 0.800! load imb.: force 112.3% Step Time Lambda 61300 30.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.33343e+02 6.58410e+02 8.75573e+00 1.03344e+02 1.03217e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18147e+02 -1.00284e+04 -9.02888e+01 -7.74619e+02 -1.94349e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07004e+03 1.67804e+03 -7.39200e+03 3.50384e+02 -7.67820e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61399 vol min/aver 0.800! load imb.: force 110.5% Step Time Lambda 61400 30.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.83189e+02 5.05536e+02 4.80289e+01 1.41335e+02 8.89660e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39093e+02 -1.00626e+04 -8.93025e+01 -8.14153e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15992e+03 1.75055e+03 -7.40937e+03 3.65524e+02 -2.07810e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61499 vol min/aver 0.800! load imb.: force 111.8% Step Time Lambda 61500 30.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.39322e+02 6.51507e+02 3.86621e+01 1.69101e+02 8.52588e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.46823e+02 -1.00349e+04 -8.92671e+01 -8.20495e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11397e+03 1.68676e+03 -7.42721e+03 3.52204e+02 -2.94594e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61599 vol min/aver 0.800! load imb.: force 113.6% Step Time Lambda 61600 30.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.06082e+02 8.08681e+02 3.43047e+01 1.54009e+02 7.74735e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08944e+02 -1.00552e+04 -8.86486e+01 -7.69997e+02 9.53505e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02336e+03 1.63211e+03 -7.39125e+03 3.40792e+02 -4.42683e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61699 vol min/aver 0.800! load imb.: force 100.0% Step Time Lambda 61700 30.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.61324e+02 7.17806e+02 3.01263e+01 1.04698e+02 1.03439e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21321e+02 -1.00204e+04 -8.81352e+01 -7.78735e+02 -1.52970e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05010e+03 1.67524e+03 -7.37486e+03 3.49799e+02 -1.18733e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61799 vol min/aver 0.800! load imb.: force 100.5% Step Time Lambda 61800 30.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.96760e+02 6.65386e+02 2.93102e+01 1.59905e+02 8.77395e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.96615e+02 -1.00286e+04 -8.94990e+01 -7.53303e+02 -1.00649e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93672e+03 1.56111e+03 -7.37560e+03 3.25968e+02 -1.17042e+03 DD load balancing is limited by minimum cell size in dimension X DD step 61899 vol min/aver 0.800! load imb.: force 95.1% Step Time Lambda 61900 30.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.42172e+02 6.85658e+02 1.13237e+01 1.17385e+02 9.16002e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25042e+02 -1.00400e+04 -8.90445e+01 -7.98455e+02 3.47792e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15087e+03 1.76575e+03 -7.38512e+03 3.68697e+02 -3.16446e+02 DD load balancing is limited by minimum cell size in dimension X DD step 61999 vol min/aver 0.800! load imb.: force 95.0% Step Time Lambda 62000 31.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76451e+02 7.10512e+02 3.89676e+01 1.43460e+02 1.04559e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00543e+02 -1.00081e+04 -8.96319e+01 -7.70069e+02 -1.58552e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99343e+03 1.61150e+03 -7.38193e+03 3.36490e+02 -5.56139e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62099 vol min/aver 0.800! load imb.: force 97.4% Step Time Lambda 62100 31.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.69754e+02 5.31850e+02 2.48447e+01 1.65130e+02 9.99523e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28405e+02 -9.94701e+03 -8.88435e+01 -8.36871e+02 -1.03795e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05383e+03 1.66173e+03 -7.39210e+03 3.46977e+02 -4.33988e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62199 vol min/aver 0.800! load imb.: force 97.7% Step Time Lambda 62200 31.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.04688e+02 6.24731e+02 3.00737e+01 1.02995e+02 7.45096e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03974e+02 -1.00198e+04 -9.13522e+01 -8.04666e+02 1.51098e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17331e+03 1.76550e+03 -7.40782e+03 3.68645e+02 -3.26487e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62299 vol min/aver 0.800! load imb.: force 90.7% Step Time Lambda 62300 31.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.70233e+02 7.07194e+02 3.56360e+01 1.20247e+02 1.21208e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21814e+02 -1.00193e+04 -9.01432e+01 -7.82082e+02 -5.07017e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01575e+03 1.60432e+03 -7.41143e+03 3.34991e+02 -2.44058e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62399 vol min/aver 0.800! load imb.: force 98.6% Step Time Lambda 62400 31.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.62271e+02 6.29478e+02 5.39732e+01 1.35905e+02 1.30067e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26179e+02 -9.99978e+03 -8.97961e+01 -7.93504e+02 1.82605e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04338e+03 1.66704e+03 -7.37634e+03 3.48087e+02 1.16413e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62499 vol min/aver 0.800! load imb.: force 112.0% Step Time Lambda 62500 31.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.43844e+02 8.42527e+02 2.30083e+01 1.09384e+02 8.19007e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28068e+02 -1.00514e+04 -8.82421e+01 -7.82806e+02 1.50075e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99220e+03 1.60248e+03 -7.38972e+03 3.34606e+02 -4.55004e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62599 vol min/aver 0.800! load imb.: force 112.0% Step Time Lambda 62600 31.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.95820e+02 5.43480e+02 1.40497e+01 1.78139e+02 1.00167e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18559e+02 -1.00334e+04 -8.81661e+01 -7.77557e+02 -1.52666e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05042e+03 1.64996e+03 -7.40047e+03 3.44519e+02 -1.96557e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62699 vol min/aver 0.800! load imb.: force 96.5% Step Time Lambda 62700 31.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.26462e+02 7.17762e+02 2.20883e+01 1.81908e+02 8.77598e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15751e+02 -1.00545e+04 -8.90628e+01 -7.86986e+02 4.98375e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.87830e+03 1.49462e+03 -7.38368e+03 3.12085e+02 -6.17873e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62799 vol min/aver 0.800! load imb.: force 97.0% Step Time Lambda 62800 31.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.48223e+02 7.78800e+02 1.70123e+01 1.55975e+02 8.16722e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41905e+02 -1.00125e+04 -8.98045e+01 -8.16398e+02 5.27761e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.79458e+03 1.41318e+03 -7.38139e+03 2.95080e+02 -4.08285e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62899 vol min/aver 0.800! load imb.: force 88.0% Step Time Lambda 62900 31.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.38570e+02 7.02381e+02 2.87522e+01 1.92134e+02 8.32517e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24234e+02 -9.99750e+03 -8.97518e+01 -8.01034e+02 1.69908e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.81895e+03 1.42478e+03 -7.39417e+03 2.97501e+02 -5.99261e+02 DD load balancing is limited by minimum cell size in dimension X DD step 62999 vol min/aver 0.800! load imb.: force 97.3% Step Time Lambda 63000 31.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.57341e+02 6.08297e+02 1.97409e+01 9.52392e+01 7.46865e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07197e+02 -1.00249e+04 -9.16125e+01 -7.64741e+02 -2.53216e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.12129e+03 1.71453e+03 -7.40676e+03 3.58003e+02 -1.05616e+02 DD load balancing is limited by minimum cell size in dimension X DD step 63099 vol min/aver 0.800! load imb.: force 98.4% Step Time Lambda 63100 31.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.72219e+02 6.12645e+02 2.73883e+01 1.75953e+02 8.60159e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94899e+02 -1.00059e+04 -9.02053e+01 -7.51885e+02 -1.37679e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08021e+03 1.69971e+03 -7.38050e+03 3.54907e+02 -1.09657e+02 DD load balancing is limited by minimum cell size in dimension X DD step 63199 vol min/aver 0.800! load imb.: force 99.9% Step Time Lambda 63200 31.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.52514e+02 5.16064e+02 2.76389e+01 1.38014e+02 1.43948e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32906e+02 -9.99289e+03 -9.15967e+01 -8.10943e+02 -2.57018e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18692e+03 1.79719e+03 -7.38973e+03 3.75262e+02 5.18034e+01 DD load balancing is limited by minimum cell size in dimension X DD step 63299 vol min/aver 0.800! load imb.: force 109.1% Step Time Lambda 63300 31.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.59779e+02 6.20579e+02 3.55486e+01 1.79317e+02 7.42034e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21650e+02 -1.00476e+04 -9.12686e+01 -8.02890e+02 -8.98244e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95072e+03 1.55651e+03 -7.39422e+03 3.25006e+02 -6.56301e+02 DD load balancing is limited by minimum cell size in dimension X DD step 63399 vol min/aver 0.800! load imb.: force 108.8% Step Time Lambda 63400 31.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.70345e+02 6.02782e+02 3.28976e+01 1.63850e+02 7.72108e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16174e+02 -1.00199e+04 -9.05673e+01 -8.09646e+02 -1.01455e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95784e+03 1.54538e+03 -7.41246e+03 3.22683e+02 -1.66520e+02 DD load balancing is limited by minimum cell size in dimension X DD step 63499 vol min/aver 0.800! load imb.: force 97.4% Step Time Lambda 63500 31.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.47029e+02 7.41556e+02 3.45275e+01 1.13706e+02 7.22192e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17235e+02 -9.98889e+03 -9.05693e+01 -7.87534e+02 2.13452e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03858e+03 1.61036e+03 -7.42822e+03 3.36251e+02 -5.78627e+02 DD load balancing is limited by minimum cell size in dimension X DD step 63599 vol min/aver 0.800! load imb.: force 100.8% Step Time Lambda 63600 31.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.70305e+02 6.55890e+02 5.57527e+01 1.63371e+02 9.27738e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17763e+02 -1.00185e+04 -8.99327e+01 -7.88036e+02 -4.90906e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04107e+03 1.64382e+03 -7.39725e+03 3.43239e+02 -3.91728e+02 DD load balancing is limited by minimum cell size in dimension X DD step 63699 vol min/aver 0.800! load imb.: force 101.1% Step Time Lambda 63700 31.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.77391e+02 6.07638e+02 2.04270e+01 1.39321e+02 7.00957e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42224e+02 -1.00335e+04 -9.07017e+01 -8.23850e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09092e+03 1.66603e+03 -7.42490e+03 3.47875e+02 -4.50364e+02 DD load balancing is limited by minimum cell size in dimension X DD step 63799 vol min/aver 0.800! load imb.: force 112.1% Step Time Lambda 63800 31.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.55331e+02 7.26658e+02 2.36190e+01 1.47671e+02 7.29629e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22550e+02 -1.00204e+04 -9.09484e+01 -8.05986e+02 5.25623e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86328e+03 1.44830e+03 -7.41497e+03 3.02413e+02 -1.05372e+03 DD load balancing is limited by minimum cell size in dimension X DD step 63899 vol min/aver 0.800! load imb.: force 99.0% Step Time Lambda 63900 31.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.84958e+02 5.98870e+02 4.05094e+01 1.34337e+02 7.42904e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48677e+02 -1.00196e+04 -9.20544e+01 -8.29852e+02 1.50744e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15834e+03 1.69942e+03 -7.45892e+03 3.54847e+02 -3.12825e+02 DD load balancing is limited by minimum cell size in dimension X DD step 63999 vol min/aver 0.800! load imb.: force 112.0% Step Time Lambda 64000 32.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.86752e+02 6.64354e+02 3.34954e+01 1.11735e+02 8.78115e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15206e+02 -1.00570e+04 -9.36455e+01 -7.78299e+02 6.77037e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02285e+03 1.56262e+03 -7.46023e+03 3.26282e+02 -6.04049e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64099 vol min/aver 0.800! load imb.: force 92.6% Step Time Lambda 64100 32.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53735e+02 5.17587e+02 2.09372e+01 1.11841e+02 1.31858e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05822e+02 -9.99763e+03 -9.27916e+01 -7.91656e+02 3.61268e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23669e+03 1.75566e+03 -7.48103e+03 3.66591e+02 -8.44681e+01 DD load balancing is limited by minimum cell size in dimension X DD step 64199 vol min/aver 0.800! load imb.: force 91.9% Step Time Lambda 64200 32.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.50147e+02 7.18372e+02 4.92770e+01 1.54020e+02 8.53797e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90084e+02 -9.99405e+03 -9.21442e+01 -7.61892e+02 2.41559e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09839e+03 1.61798e+03 -7.48041e+03 3.37842e+02 -3.20082e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64299 vol min/aver 0.800! load imb.: force 81.6% Step Time Lambda 64300 32.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.13362e+02 8.43306e+02 3.02655e+01 1.18953e+02 1.30576e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35527e+02 -1.00068e+04 -8.95017e+01 -8.34352e+02 -1.54591e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96017e+03 1.48530e+03 -7.47487e+03 3.10138e+02 -2.30992e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64399 vol min/aver 0.800! load imb.: force 82.6% Step Time Lambda 64400 32.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.55793e+02 7.06835e+02 3.19859e+01 1.11080e+02 1.00913e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22647e+02 -1.00175e+04 -9.00178e+01 -7.92439e+02 3.49357e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06721e+03 1.60143e+03 -7.46578e+03 3.34386e+02 -5.78789e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64499 vol min/aver 0.801! load imb.: force 82.1% Step Time Lambda 64500 32.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53119e+02 6.58580e+02 1.45494e+01 1.57674e+02 1.34259e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31415e+02 -1.00278e+04 -9.05977e+01 -8.33072e+02 -3.03819e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10495e+03 1.63446e+03 -7.47049e+03 3.41283e+02 -1.56074e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64599 vol min/aver 0.801! load imb.: force 94.5% Step Time Lambda 64600 32.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.46346e+02 5.90239e+02 1.17331e+01 9.13999e+01 1.05281e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22067e+02 -1.00085e+04 -9.18402e+01 -7.96214e+02 -1.04668e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23052e+03 1.76714e+03 -7.46338e+03 3.68987e+02 -7.16305e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64699 vol min/aver 0.801! load imb.: force 94.7% Step Time Lambda 64700 32.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.91422e+02 7.77140e+02 1.62893e+01 9.44841e+01 8.94345e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09254e+02 -9.99642e+03 -9.24863e+01 -7.83564e+02 2.91071e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09153e+03 1.58978e+03 -7.50176e+03 3.31953e+02 -4.99017e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64799 vol min/aver 0.801! load imb.: force 95.8% Step Time Lambda 64800 32.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.63356e+02 6.24321e+02 5.38008e+00 1.06291e+02 1.09407e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29885e+02 -1.00075e+04 -9.31838e+01 -7.97158e+02 -3.03693e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16229e+03 1.64081e+03 -7.52148e+03 3.42609e+02 -4.17229e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64899 vol min/aver 0.801! load imb.: force 98.1% Step Time Lambda 64900 32.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.36101e+02 6.42985e+02 2.03293e+01 1.11819e+02 1.35473e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08581e+02 -1.00013e+04 -9.32020e+01 -7.79960e+02 -5.03260e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21968e+03 1.68884e+03 -7.53083e+03 3.52639e+02 -4.18096e+02 DD load balancing is limited by minimum cell size in dimension X DD step 64999 vol min/aver 0.801! load imb.: force 98.1% Step Time Lambda 65000 32.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.03513e+02 6.29702e+02 1.99782e+01 1.37487e+02 6.69099e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18526e+02 -1.00488e+04 -9.28424e+01 -7.82034e+02 2.59171e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14750e+03 1.63838e+03 -7.50912e+03 3.42102e+02 -1.04458e+03 DD load balancing is limited by minimum cell size in dimension X DD step 65099 vol min/aver 0.801! load imb.: force 99.5% Step Time Lambda 65100 32.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.90618e+02 5.71016e+02 1.02764e+01 1.25397e+02 1.10394e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09101e+02 -1.00189e+04 -9.20012e+01 -8.01332e+02 5.09760e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19495e+03 1.69549e+03 -7.49946e+03 3.54028e+02 -3.61910e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65199 vol min/aver 0.801! load imb.: force 71.4% Step Time Lambda 65200 32.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.51765e+02 6.79943e+02 3.26410e+01 1.39276e+02 8.94818e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38112e+02 -1.00380e+04 -9.11026e+01 -8.02154e+02 1.34807e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09999e+03 1.60214e+03 -7.49786e+03 3.34534e+02 -4.21468e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65299 vol min/aver 0.801! load imb.: force 82.8% Step Time Lambda 65300 32.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.71142e+02 4.60922e+02 3.11082e+01 1.14515e+02 9.16028e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36009e+02 -1.00009e+04 -9.18438e+01 -8.24335e+02 -3.04538e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.31483e+03 1.80879e+03 -7.50603e+03 3.77685e+02 -2.30327e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65399 vol min/aver 0.801! load imb.: force 83.8% Step Time Lambda 65400 32.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.21634e+02 6.75511e+02 2.12012e+01 1.18609e+02 7.97637e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20429e+02 -1.00323e+04 -9.08953e+01 -7.69156e+02 -2.04193e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05725e+03 1.54109e+03 -7.51616e+03 3.21787e+02 -6.23508e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65499 vol min/aver 0.801! load imb.: force 83.3% Step Time Lambda 65500 32.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.29780e+02 5.37956e+02 1.17991e+01 1.11232e+02 1.08293e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18957e+02 -9.97914e+03 -9.09605e+01 -7.88684e+02 -2.53369e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24330e+03 1.71327e+03 -7.53004e+03 3.57739e+02 -3.70364e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65599 vol min/aver 0.801! load imb.: force 83.8% Step Time Lambda 65600 32.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.86693e+02 6.35394e+02 7.17024e+00 9.73962e+01 8.45159e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10639e+02 -1.00245e+04 -9.32763e+01 -7.56194e+02 -1.04145e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15315e+03 1.57427e+03 -7.57888e+03 3.28716e+02 -6.67016e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65699 vol min/aver 0.801! load imb.: force 83.9% Step Time Lambda 65700 32.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.10556e+02 5.42484e+02 2.90673e+01 1.37873e+02 9.62191e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15366e+02 -1.00288e+04 -9.35146e+01 -7.51626e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.34237e+03 1.76453e+03 -7.57783e+03 3.68444e+02 -5.28931e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65799 vol min/aver 0.801! load imb.: force 74.1% Step Time Lambda 65800 32.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.87192e+02 4.78494e+02 2.16722e+01 1.14846e+02 1.43903e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06174e+02 -1.00055e+04 -9.32873e+01 -7.62710e+02 -1.53243e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21072e+03 1.61858e+03 -7.59214e+03 3.37968e+02 -3.70400e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65899 vol min/aver 0.801! load imb.: force 81.6% Step Time Lambda 65900 32.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.25295e+02 6.13444e+02 2.11126e+01 1.21743e+02 8.47342e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02456e+02 -1.00053e+04 -9.32887e+01 -7.48122e+02 2.25838e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07789e+03 1.51720e+03 -7.56070e+03 3.16798e+02 -5.91789e+02 DD load balancing is limited by minimum cell size in dimension X DD step 65999 vol min/aver 0.801! load imb.: force 81.1% Step Time Lambda 66000 33.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.93576e+02 6.06613e+02 1.26272e+01 9.13799e+01 1.13840e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22987e+02 -9.99711e+03 -9.35505e+01 -7.76672e+02 -5.17068e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.12683e+03 1.55244e+03 -7.57439e+03 3.24157e+02 -6.60375e+02 DD load balancing is limited by minimum cell size in dimension X DD step 66099 vol min/aver 0.801! load imb.: force 81.3% Step Time Lambda 66100 33.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.90999e+02 5.55691e+02 5.98957e+01 9.55278e+01 9.64513e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.87819e+02 -9.97832e+03 -9.15308e+01 -6.99799e+02 -3.22651e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18649e+03 1.63845e+03 -7.54804e+03 3.42116e+02 -4.43669e+02 DD load balancing is limited by minimum cell size in dimension X DD step 66199 vol min/aver 0.801! load imb.: force 80.2% Step Time Lambda 66200 33.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.52447e+02 6.52810e+02 4.83470e+01 1.77245e+02 1.19961e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09265e+02 -9.95708e+03 -9.03928e+01 -7.81606e+02 -3.79820e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97280e+03 1.42401e+03 -7.54879e+03 2.97340e+02 -7.60593e+02 DD load balancing is limited by minimum cell size in dimension X DD step 66299 vol min/aver 0.801! load imb.: force 77.3% Step Time Lambda 66300 33.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.36369e+02 6.16320e+02 1.23634e+01 1.02771e+02 1.17052e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.52500e+02 -1.00129e+04 -9.07977e+01 -7.94868e+02 -1.55840e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16272e+03 1.65075e+03 -7.51197e+03 3.44684e+02 -1.84503e+02 DD load balancing is limited by minimum cell size in dimension X DD step 66399 vol min/aver 0.801! load imb.: force 78.2% Step Time Lambda 66400 33.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.96231e+02 6.61544e+02 5.13146e+01 1.04639e+02 5.18680e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.87249e+02 -1.00015e+04 -9.14056e+01 -7.28401e+02 4.83003e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06799e+03 1.57531e+03 -7.49268e+03 3.28933e+02 -1.04211e+03 DD load balancing is limited by minimum cell size in dimension X DD step 66499 vol min/aver 0.801! load imb.: force 80.7% Step Time Lambda 66500 33.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.75007e+02 6.62520e+02 2.71046e+01 1.60754e+02 1.42398e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37629e+02 -9.95233e+03 -9.14813e+01 -7.94206e+02 -4.89603e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03265e+03 1.54760e+03 -7.48505e+03 3.23147e+02 -2.99488e+02 DD load balancing is limited by minimum cell size in dimension X DD step 66599 vol min/aver 0.801! load imb.: force 77.8% Step Time Lambda 66600 33.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.31464e+02 7.15895e+02 1.50944e+01 1.32070e+02 7.13600e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.48900e+02 -9.99163e+03 -9.16875e+01 -8.11911e+02 -2.97495e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98342e+03 1.52253e+03 -7.46089e+03 3.17911e+02 -1.28365e+03 DD load balancing is limited by minimum cell size in dimension X DD step 66699 vol min/aver 0.801! load imb.: force 81.2% Step Time Lambda 66700 33.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.77369e+02 5.23701e+02 4.05261e+01 1.00365e+02 8.75565e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94008e+02 -9.92836e+03 -9.18310e+01 -7.40794e+02 -9.96481e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23845e+03 1.77174e+03 -7.46671e+03 3.69948e+02 -2.46456e+02 DD load balancing is limited by minimum cell size in dimension X DD step 66799 vol min/aver 0.801! load imb.: force 73.5% Step Time Lambda 66800 33.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.29314e+02 5.86871e+02 1.92637e+01 1.54497e+02 1.44590e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44210e+02 -1.00120e+04 -9.08663e+01 -8.13092e+02 -1.69823e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13887e+03 1.66090e+03 -7.47797e+03 3.46803e+02 -6.21319e+02 DD load balancing is limited by minimum cell size in dimension X DD step 66899 vol min/aver 0.801! load imb.: force 94.4% Step Time Lambda 66900 33.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.38242e+02 7.01158e+02 1.56672e+01 1.44028e+02 9.80796e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23311e+02 -9.96742e+03 -9.10707e+01 -7.68051e+02 5.06644e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.00555e+03 1.54215e+03 -7.46340e+03 3.22009e+02 -9.00027e+02 DD load balancing is limited by minimum cell size in dimension X DD step 66999 vol min/aver 0.801! load imb.: force 94.3% Step Time Lambda 67000 33.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.15997e+02 7.53235e+02 2.79928e+01 1.28044e+02 7.99280e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.96388e+02 -9.96916e+03 -9.27947e+01 -7.19119e+02 -7.87071e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98027e+03 1.51700e+03 -7.46327e+03 3.16758e+02 6.29415e+01 DD load balancing is limited by minimum cell size in dimension X DD step 67099 vol min/aver 0.801! load imb.: force 92.6% Step Time Lambda 67100 33.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53297e+02 6.77201e+02 1.73778e+01 1.28069e+02 9.34286e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10306e+02 -9.97142e+03 -9.28794e+01 -7.35774e+02 -6.46422e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02104e+03 1.54263e+03 -7.47841e+03 3.22109e+02 -7.07822e+02 DD load balancing is limited by minimum cell size in dimension X DD step 67199 vol min/aver 0.801! load imb.: force 92.8% Step Time Lambda 67200 33.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.41662e+02 6.71084e+02 6.07397e+01 1.39507e+02 9.18802e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22534e+02 -9.97517e+03 -9.29480e+01 -7.51256e+02 4.46749e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19152e+03 1.82426e+03 -7.36726e+03 3.80914e+02 -4.07005e+02 DD load balancing is limited by minimum cell size in dimension X DD step 67299 vol min/aver 0.801! load imb.: force 75.2% Step Time Lambda 67300 33.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.69044e+02 6.22734e+02 3.72690e+01 2.27433e+02 9.70936e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11361e+02 -9.98458e+03 -9.33012e+01 -7.32474e+02 9.09490e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04451e+03 1.67760e+03 -7.36691e+03 3.50292e+02 -3.56697e+02 DD load balancing is limited by minimum cell size in dimension X DD step 67399 vol min/aver 0.801! load imb.: force 79.6% Step Time Lambda 67400 33.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.11756e+02 6.27869e+02 4.41072e+01 1.67976e+02 1.04282e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30931e+02 -9.98837e+03 -9.14943e+01 -7.83233e+02 -1.51196e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97769e+03 1.61971e+03 -7.35798e+03 3.38203e+02 -7.81415e+02 DD load balancing is limited by minimum cell size in dimension X DD step 67499 vol min/aver 0.802! load imb.: force 69.5% Step Time Lambda 67500 33.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.28694e+02 4.95891e+02 1.87308e+01 1.60551e+02 1.14330e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08117e+02 -9.98279e+03 -9.16459e+01 -7.37914e+02 -5.10328e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09114e+03 1.69604e+03 -7.39510e+03 3.54142e+02 -4.87356e+00 DD load balancing is limited by minimum cell size in dimension X DD step 67599 vol min/aver 0.802! load imb.: force 99.5% Step Time Lambda 67600 33.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.55888e+02 6.55784e+02 6.25146e+00 1.61326e+02 1.02950e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07094e+02 -9.96533e+03 -9.13642e+01 -7.43540e+02 -9.66526e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92061e+03 1.55076e+03 -7.36985e+03 3.23806e+02 -1.07529e+03 DD load balancing is limited by minimum cell size in dimension X DD step 67699 vol min/aver 0.802! load imb.: force 69.8% Step Time Lambda 67700 33.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.77078e+02 6.31142e+02 3.01246e+01 1.12967e+02 1.04144e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02533e+02 -9.96623e+03 -9.08449e+01 -7.58220e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95731e+03 1.79196e+03 -7.16535e+03 3.74171e+02 1.56047e+02 DD load balancing is limited by minimum cell size in dimension X DD step 67799 vol min/aver 0.802! load imb.: force 84.3% Step Time Lambda 67800 33.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.48964e+02 6.54201e+02 2.57383e+01 1.08075e+02 9.23315e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13089e+02 -9.98747e+03 -9.13530e+01 -7.84863e+02 1.01560e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92027e+03 1.76350e+03 -7.15676e+03 3.68228e+02 -6.39925e+02 DD load balancing is limited by minimum cell size in dimension X DD step 67899 vol min/aver 0.802! load imb.: force 73.0% Step Time Lambda 67900 33.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.80060e+02 6.64449e+02 2.88371e+01 1.58766e+02 1.20076e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.88809e+02 -9.93820e+03 -9.08899e+01 -7.57860e+02 6.97618e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.74526e+03 1.55485e+03 -7.19041e+03 3.24660e+02 -8.78573e+02 DD load balancing is limited by minimum cell size in dimension X DD step 67999 vol min/aver 0.802! load imb.: force 80.5% Step Time Lambda 68000 34.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.58555e+02 5.34640e+02 1.23555e+01 1.24164e+02 4.56945e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05784e+02 -9.96570e+03 -9.07185e+01 -7.78938e+02 -5.16665e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15933e+03 1.96324e+03 -7.19609e+03 4.09933e+02 -3.06551e+02 DD load balancing is limited by minimum cell size in dimension X DD step 68099 vol min/aver 0.802! load imb.: force 86.1% Step Time Lambda 68100 34.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.88308e+02 6.35365e+02 2.43451e+01 1.22747e+02 1.19707e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30973e+02 -9.94948e+03 -9.03986e+01 -8.31681e+02 1.40814e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04871e+03 1.87225e+03 -7.17646e+03 3.90934e+02 -9.88680e+01 DD load balancing is limited by minimum cell size in dimension X DD step 68199 vol min/aver 0.802! load imb.: force 85.2% Step Time Lambda 68200 34.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.97098e+02 6.46791e+02 2.77492e+01 1.06868e+02 7.54987e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07915e+02 -1.00046e+04 -9.11010e+01 -7.68650e+02 -8.97069e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11145e+03 1.95152e+03 -7.15993e+03 4.07488e+02 -2.16834e+02 DD load balancing is limited by minimum cell size in dimension X DD step 68299 vol min/aver 0.802! load imb.: force 85.1% Step Time Lambda 68300 34.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.40586e+02 6.90093e+02 2.69146e+01 1.13207e+02 8.67554e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24410e+02 -9.96513e+03 -9.05927e+01 -7.93962e+02 -1.47925e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08251e+03 1.90931e+03 -7.17320e+03 3.98674e+02 -7.87285e+02 DD load balancing is limited by minimum cell size in dimension X DD step 68399 vol min/aver 0.802! load imb.: force 85.4% Step Time Lambda 68400 34.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.73465e+02 7.74397e+02 6.75053e+01 9.82504e+01 1.14851e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.96559e+02 -9.98662e+03 -9.02120e+01 -7.55073e+02 -1.50792e+01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.82195e+03 1.66825e+03 -7.15371e+03 3.48338e+02 -9.20550e+02 DD load balancing is limited by minimum cell size in dimension X DD step 68499 vol min/aver 0.802! load imb.: force 82.9% Step Time Lambda 68500 34.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.41505e+02 7.36140e+02 2.53898e+01 1.30053e+02 9.87954e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.98965e+02 -9.99450e+03 -9.06465e+01 -7.78047e+02 -1.53574e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.03388e+03 1.85454e+03 -7.17934e+03 3.87237e+02 -5.85282e+02 DD load balancing is limited by minimum cell size in dimension X DD step 68599 vol min/aver 0.802! load imb.: force 83.3% Step Time Lambda 68600 34.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.85882e+02 8.42948e+02 1.67061e+01 1.07987e+02 1.07254e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10470e+02 -1.00064e+04 -9.17062e+01 -7.59843e+02 -1.03367e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98770e+03 1.80142e+03 -7.18629e+03 3.76145e+02 -5.26246e+02 DD load balancing is limited by minimum cell size in dimension X DD step 68699 vol min/aver 0.802! load imb.: force 73.2% Step Time Lambda 68700 34.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.54323e+02 6.90002e+02 2.74989e+01 1.33766e+02 7.52878e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15849e+02 -1.00089e+04 -9.06498e+01 -7.46880e+02 -5.01278e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.95468e+03 1.72523e+03 -7.22945e+03 3.60237e+02 -1.21254e+03 DD load balancing is limited by minimum cell size in dimension X DD step 68799 vol min/aver 0.802! load imb.: force 96.5% Step Time Lambda 68800 34.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.29158e+02 7.43000e+02 7.29070e+00 9.37638e+01 9.39734e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16005e+02 -9.94262e+03 -9.30143e+01 -7.43511e+02 5.35553e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.89542e+03 1.61761e+03 -7.27781e+03 3.37764e+02 -6.46314e+02 DD load balancing is limited by minimum cell size in dimension X DD step 68899 vol min/aver 0.802! load imb.: force 82.1% Step Time Lambda 68900 34.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.19104e+02 8.42128e+02 3.53791e+01 1.29138e+02 1.21414e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23221e+02 -1.00151e+04 -9.45143e+01 -7.48459e+02 -2.58489e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99028e+03 1.69422e+03 -7.29606e+03 3.53762e+02 -1.16556e+02 DD load balancing is limited by minimum cell size in dimension X DD step 68999 vol min/aver 0.802! load imb.: force 95.1% Step Time Lambda 69000 34.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.46263e+02 7.34640e+02 3.04065e+01 1.44819e+02 5.78067e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28745e+02 -1.00362e+04 -9.27831e+01 -7.71368e+02 -5.19530e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05815e+03 1.76492e+03 -7.29323e+03 3.68524e+02 -6.71053e+02 DD load balancing is limited by minimum cell size in dimension X DD step 69099 vol min/aver 0.802! load imb.: force 84.6% Step Time Lambda 69100 34.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.65363e+02 6.06855e+02 2.09370e+01 1.64292e+02 1.02829e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39713e+02 -1.00118e+04 -9.36177e+01 -7.95274e+02 4.65096e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09610e+03 1.79722e+03 -7.29888e+03 3.75269e+02 -7.66223e+02 DD load balancing is limited by minimum cell size in dimension X DD step 69199 vol min/aver 0.802! load imb.: force 83.9% Step Time Lambda 69200 34.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.42482e+02 6.99065e+02 2.85274e+01 1.31728e+02 1.27791e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03194e+02 -1.00184e+04 -9.26527e+01 -7.47682e+02 -5.16020e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02642e+03 1.71372e+03 -7.31270e+03 3.57833e+02 -4.89797e+02 DD load balancing is limited by minimum cell size in dimension X DD step 69299 vol min/aver 0.802! load imb.: force 83.3% Step Time Lambda 69300 34.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.55344e+02 6.10693e+02 3.51853e+01 1.13412e+02 1.08304e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01300e+02 -1.00134e+04 -9.30705e+01 -7.46901e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.12917e+03 1.78394e+03 -7.34523e+03 3.72496e+02 -3.14656e+02 DD load balancing is limited by minimum cell size in dimension X DD step 69399 vol min/aver 0.802! load imb.: force 81.1% Step Time Lambda 69400 34.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.30104e+02 7.13630e+02 4.57261e+01 1.81784e+02 1.21277e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.43556e+02 -1.00620e+04 -9.32927e+01 -7.68245e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98747e+03 1.62284e+03 -7.36463e+03 3.38857e+02 -8.86343e+02 DD load balancing is limited by minimum cell size in dimension X DD step 69499 vol min/aver 0.802! load imb.: force 95.4% Step Time Lambda 69500 34.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.39668e+02 7.54193e+02 1.91952e+01 1.66283e+02 1.18436e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07257e+02 -1.00406e+04 -9.29948e+01 -7.58541e+02 4.59024e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08254e+03 1.70288e+03 -7.37966e+03 3.55570e+02 -3.09530e+02 DD load balancing is limited by minimum cell size in dimension X DD step 69599 vol min/aver 0.802! load imb.: force 97.1% Step Time Lambda 69600 34.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.59090e+02 6.09699e+02 4.24912e+01 1.22266e+02 1.16925e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24878e+02 -1.00613e+04 -9.32245e+01 -7.87239e+02 1.44935e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16499e+03 1.74496e+03 -7.42003e+03 3.64356e+02 -3.73931e+02 DD load balancing is limited by minimum cell size in dimension X DD step 69699 vol min/aver 0.802! load imb.: force 73.3% Step Time Lambda 69700 34.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.04448e+02 5.50904e+02 2.61957e+01 1.11069e+02 6.73525e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05243e+02 -1.00338e+04 -9.30350e+01 -7.31373e+02 5.44995e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19245e+03 1.78793e+03 -7.40452e+03 3.73329e+02 -1.29699e+03 DD load balancing is limited by minimum cell size in dimension X DD step 69799 vol min/aver 0.802! load imb.: force 72.4% Step Time Lambda 69800 34.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.61286e+02 5.54359e+02 1.94891e+01 1.32246e+02 1.18029e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.54780e+02 -1.00408e+04 -9.26352e+01 -8.10695e+02 -1.23741e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.20521e+03 1.82832e+03 -7.37689e+03 3.81763e+02 -7.43998e+02 DD load balancing is limited by minimum cell size in dimension X DD step 69899 vol min/aver 0.802! load imb.: force 94.8% Step Time Lambda 69900 34.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.83513e+02 7.07327e+02 3.48410e+01 2.00047e+02 7.63493e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13062e+02 -1.00215e+04 -9.22271e+01 -7.75842e+02 1.96658e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97250e+03 1.58586e+03 -7.38664e+03 3.31136e+02 -5.64610e+01 DD load balancing is limited by minimum cell size in dimension X DD step 69999 vol min/aver 0.802! load imb.: force 80.5% Step Time Lambda 70000 35.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.98867e+02 6.49679e+02 3.19251e+01 1.45322e+02 7.64557e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12305e+02 -1.00614e+04 -9.24692e+01 -7.63455e+02 1.99948e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10074e+03 1.69173e+03 -7.40901e+03 3.53241e+02 -1.06318e+03 DD load balancing is limited by minimum cell size in dimension X DD step 70099 vol min/aver 0.802! load imb.: force 78.7% Step Time Lambda 70100 35.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.37975e+02 6.10957e+02 4.35833e+01 1.39877e+02 1.10723e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36298e+02 -1.00391e+04 -9.29688e+01 -8.07427e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16004e+03 1.75190e+03 -7.40814e+03 3.65805e+02 -5.04953e+02 DD load balancing is limited by minimum cell size in dimension X DD step 70199 vol min/aver 0.802! load imb.: force 78.1% Step Time Lambda 70200 35.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.79437e+02 6.35046e+02 3.15088e+01 1.39946e+02 7.48877e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03310e+02 -1.00115e+04 -9.11140e+01 -7.68751e+02 -3.90021e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11116e+03 1.69354e+03 -7.41762e+03 3.53620e+02 -1.18872e+03 DD load balancing is limited by minimum cell size in dimension X DD step 70299 vol min/aver 0.802! load imb.: force 82.1% Step Time Lambda 70300 35.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.71006e+02 4.91857e+02 8.50093e+00 1.40494e+02 9.05345e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16150e+02 -1.00277e+04 -9.09002e+01 -7.97094e+02 -1.06163e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19820e+03 1.76608e+03 -7.43212e+03 3.68767e+02 -5.13671e+02 DD load balancing is limited by minimum cell size in dimension X DD step 70399 vol min/aver 0.802! load imb.: force 82.2% Step Time Lambda 70400 35.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.46558e+02 7.87656e+02 5.17585e+01 1.51202e+02 1.33574e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40808e+02 -1.00498e+04 -9.23949e+01 -8.00197e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.83079e+03 1.39617e+03 -7.43462e+03 2.91528e+02 -8.02199e+02 DD load balancing is limited by minimum cell size in dimension X DD step 70499 vol min/aver 0.802! load imb.: force 97.8% Step Time Lambda 70500 35.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.73982e+02 8.00813e+02 1.41830e+01 1.63780e+02 7.43987e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38163e+02 -1.00564e+04 -9.18666e+01 -7.79966e+02 -9.37256e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.86388e+03 1.44941e+03 -7.41447e+03 3.02644e+02 -7.78635e+02 DD load balancing is limited by minimum cell size in dimension X DD step 70599 vol min/aver 0.803! load imb.: force 118.2% Step Time Lambda 70600 35.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.87423e+02 6.02359e+02 4.08739e+01 1.50800e+02 1.23088e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.54403e+02 -1.00125e+04 -9.17347e+01 -8.35635e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.98091e+03 1.54119e+03 -7.43972e+03 3.21808e+02 -6.79920e+02 DD load balancing is limited by minimum cell size in dimension X DD step 70699 vol min/aver 0.803! load imb.: force 99.8% Step Time Lambda 70700 35.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.71308e+02 7.95620e+02 1.66797e+01 1.23555e+02 5.48461e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31675e+02 -9.99500e+03 -9.22057e+01 -8.00605e+02 -2.00693e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99432e+03 1.58019e+03 -7.41413e+03 3.29951e+02 -5.59909e+02 DD load balancing is limited by minimum cell size in dimension X DD step 70799 vol min/aver 0.803! load imb.: force 98.3% Step Time Lambda 70800 35.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.01413e+02 5.76373e+02 7.11140e+01 1.31500e+02 7.26343e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28187e+02 -1.00037e+04 -9.12240e+01 -7.97177e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01088e+03 1.59370e+03 -7.41718e+03 3.32773e+02 -6.72411e+02 DD load balancing is limited by minimum cell size in dimension X DD step 70899 vol min/aver 0.803! load imb.: force 97.1% Step Time Lambda 70900 35.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.62895e+02 5.73820e+02 5.39634e+01 1.61708e+02 9.95793e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.46844e+02 -9.99186e+03 -9.11983e+01 -8.24551e+02 -1.51429e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01031e+03 1.57174e+03 -7.43858e+03 3.28186e+02 -5.00068e+02 DD load balancing is limited by minimum cell size in dimension X DD step 70999 vol min/aver 0.803! load imb.: force 98.9% Step Time Lambda 71000 35.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.52580e+02 6.29020e+02 3.05826e+01 1.37658e+02 8.36185e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24612e+02 -1.00132e+04 -9.09242e+01 -7.91196e+02 -9.95267e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13825e+03 1.70904e+03 -7.42920e+03 3.56857e+02 1.10035e+02 DD load balancing is limited by minimum cell size in dimension X DD step 71099 vol min/aver 0.803! load imb.: force 115.4% Step Time Lambda 71100 35.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.13114e+02 6.74374e+02 1.00152e+01 1.08370e+02 7.13950e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25923e+02 -9.97306e+03 -9.11030e+01 -8.27142e+02 -4.58649e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08858e+03 1.63507e+03 -7.45350e+03 3.41411e+02 -4.54471e+02 DD load balancing is limited by minimum cell size in dimension X DD step 71199 vol min/aver 0.803! load imb.: force 95.5% Step Time Lambda 71200 35.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.25880e+02 7.10739e+02 1.65735e+01 1.03940e+02 6.37118e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13307e+02 -1.00176e+04 -9.07888e+01 -7.90537e+02 -1.19589e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16487e+03 1.71186e+03 -7.45301e+03 3.57445e+02 -9.27876e+02 DD load balancing is limited by minimum cell size in dimension X DD step 71299 vol min/aver 0.803! load imb.: force 116.7% Step Time Lambda 71300 35.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76880e+02 5.20827e+02 2.72165e+01 1.07806e+02 1.01971e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27309e+02 -1.00125e+04 -9.00284e+01 -8.10854e+02 -1.51984e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25293e+03 1.76941e+03 -7.48352e+03 3.69461e+02 -6.67691e+01 DD load balancing is limited by minimum cell size in dimension X DD step 71399 vol min/aver 0.803! load imb.: force 118.2% Step Time Lambda 71400 35.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.03531e+02 6.58594e+02 1.90294e+01 1.67891e+02 8.63729e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14605e+02 -9.99281e+03 -8.96624e+01 -7.73703e+02 -5.27522e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10668e+03 1.61242e+03 -7.49426e+03 3.36680e+02 -1.83410e+02 DD load balancing is limited by minimum cell size in dimension X DD step 71499 vol min/aver 0.803! load imb.: force 103.7% Step Time Lambda 71500 35.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.64138e+02 6.76035e+02 3.26479e+01 1.56607e+02 7.06684e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27670e+02 -1.00456e+04 -9.03221e+01 -7.83586e+02 3.11723e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08858e+03 1.61323e+03 -7.47535e+03 3.36850e+02 -6.79995e+02 DD load balancing is limited by minimum cell size in dimension X DD step 71599 vol min/aver 0.803! load imb.: force 101.9% Step Time Lambda 71600 35.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.20629e+02 6.02883e+02 1.84809e+01 1.16609e+02 8.06757e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07065e+02 -1.00269e+04 -8.97562e+01 -7.68415e+02 2.54861e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13616e+03 1.65771e+03 -7.47845e+03 3.46137e+02 -7.98980e+02 DD load balancing is limited by minimum cell size in dimension X DD step 71699 vol min/aver 0.803! load imb.: force 133.2% Step Time Lambda 71700 35.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.40895e+02 5.18948e+02 6.62339e+01 1.69362e+02 5.80541e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34294e+02 -1.00601e+04 -9.03268e+01 -7.85893e+02 5.82465e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14799e+03 1.67814e+03 -7.46985e+03 3.50404e+02 -1.23252e+03 DD load balancing is limited by minimum cell size in dimension X DD step 71799 vol min/aver 0.803! load imb.: force 89.2% Step Time Lambda 71800 35.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.12408e+02 5.56714e+02 5.08095e+01 1.77374e+02 8.61522e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.52982e+02 -1.00463e+04 -9.03296e+01 -8.06188e+02 5.75077e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.20577e+03 1.71808e+03 -7.48769e+03 3.58744e+02 -4.91599e+02 DD load balancing is limited by minimum cell size in dimension X DD step 71899 vol min/aver 0.803! load imb.: force 120.4% Step Time Lambda 71900 35.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.11151e+02 5.41252e+02 1.23545e+01 1.33813e+02 1.15656e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27322e+02 -1.00373e+04 -9.08931e+01 -7.77343e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16397e+03 1.65905e+03 -7.50493e+03 3.46417e+02 -6.65171e+02 DD load balancing is limited by minimum cell size in dimension X DD step 71999 vol min/aver 0.803! load imb.: force 122.0% Step Time Lambda 72000 36.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.44968e+02 5.33183e+02 5.92766e+01 1.15724e+02 1.04646e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04179e+02 -9.97393e+03 -9.08148e+01 -7.55731e+02 -1.50298e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26000e+03 1.77247e+03 -7.48752e+03 3.70101e+02 -1.55613e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72099 vol min/aver 0.803! load imb.: force 89.4% Step Time Lambda 72100 36.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.48219e+02 5.82067e+02 1.82214e+01 1.61076e+02 9.01971e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.96202e+02 -1.00450e+04 -9.03820e+01 -7.52097e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19145e+03 1.69069e+03 -7.50076e+03 3.53025e+02 -4.74868e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72199 vol min/aver 0.803! load imb.: force 121.3% Step Time Lambda 72200 36.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.82498e+02 5.95846e+02 2.76276e+01 1.69471e+02 9.59029e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31563e+02 -1.00541e+04 -9.19698e+01 -7.93647e+02 1.21452e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23564e+03 1.77927e+03 -7.45637e+03 3.71520e+02 -1.25724e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72299 vol min/aver 0.803! load imb.: force 105.2% Step Time Lambda 72300 36.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.05362e+02 6.91046e+02 3.41059e+01 1.49737e+02 1.00925e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32824e+02 -1.00473e+04 -9.13059e+01 -7.77875e+02 2.47300e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09999e+03 1.65493e+03 -7.44507e+03 3.45557e+02 -7.71895e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72399 vol min/aver 0.803! load imb.: force 104.6% Step Time Lambda 72400 36.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.74382e+02 6.88942e+02 3.33681e+01 1.64438e+02 8.60424e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41364e+02 -1.00493e+04 -9.30069e+01 -7.97466e+02 5.71415e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05068e+03 1.60846e+03 -7.44222e+03 3.35854e+02 -3.16269e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72499 vol min/aver 0.803! load imb.: force 106.8% Step Time Lambda 72500 36.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.41974e+02 6.70035e+02 2.58326e+01 2.00811e+02 9.13466e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23022e+02 -1.00493e+04 -9.33235e+01 -7.87345e+02 1.55929e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.97538e+03 1.51352e+03 -7.46186e+03 3.16030e+02 -1.01584e+03 DD load balancing is limited by minimum cell size in dimension X DD step 72599 vol min/aver 0.803! load imb.: force 105.5% Step Time Lambda 72600 36.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.35930e+02 5.35244e+02 8.83614e+01 1.81448e+02 1.60020e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.56400e+02 -1.00031e+04 -9.36252e+01 -8.39100e+02 1.54634e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07843e+03 1.59824e+03 -7.48019e+03 3.33721e+02 -5.10317e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72699 vol min/aver 0.803! load imb.: force 105.0% Step Time Lambda 72700 36.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.79210e+02 7.73429e+02 5.91026e+01 1.89658e+02 7.90268e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14991e+02 -1.00633e+04 -9.28506e+01 -7.82180e+02 1.52091e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04137e+03 1.54888e+03 -7.49249e+03 3.23414e+02 -9.48483e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72799 vol min/aver 0.803! load imb.: force 115.6% Step Time Lambda 72800 36.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.96980e+02 8.21600e+02 4.36811e+01 1.51501e+02 1.10413e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38457e+02 -1.00434e+04 -9.29232e+01 -8.06360e+02 5.26686e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07950e+03 1.57884e+03 -7.50067e+03 3.29669e+02 -1.62779e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72899 vol min/aver 0.803! load imb.: force 95.0% Step Time Lambda 72900 36.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.59410e+02 6.26489e+02 7.21743e+01 1.42279e+02 9.01440e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40225e+02 -9.99579e+03 -9.37789e+01 -7.97047e+02 5.96381e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14993e+03 1.64651e+03 -7.50342e+03 3.43799e+02 -6.83335e+02 DD load balancing is limited by minimum cell size in dimension X DD step 72999 vol min/aver 0.803! load imb.: force 114.5% Step Time Lambda 73000 36.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.78853e+02 6.12668e+02 1.02080e+01 1.37909e+02 6.13885e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35013e+02 -1.00510e+04 -9.40786e+01 -8.17461e+02 2.14065e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.32432e+03 1.84378e+03 -7.48054e+03 3.84990e+02 -5.37876e+02 DD load balancing is limited by minimum cell size in dimension X DD step 73099 vol min/aver 0.803! load imb.: force 115.0% Step Time Lambda 73100 36.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.47786e+02 6.46564e+02 7.59524e+01 1.53725e+02 8.21543e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25357e+02 -1.00290e+04 -9.24543e+01 -7.82909e+02 -7.53289e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17292e+03 1.67774e+03 -7.49518e+03 3.50321e+02 -6.94272e+02 DD load balancing is limited by minimum cell size in dimension X DD step 73199 vol min/aver 0.803! load imb.: force 106.7% Step Time Lambda 73200 36.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.52857e+02 5.78623e+02 5.55477e+01 1.57743e+02 1.01468e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.91037e+02 -1.00046e+04 -9.24323e+01 -7.57632e+02 4.47928e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11293e+03 1.59887e+03 -7.51406e+03 3.33852e+02 -8.42223e+02 DD load balancing is limited by minimum cell size in dimension X DD step 73299 vol min/aver 0.803! load imb.: force 97.7% Step Time Lambda 73300 36.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.03199e+02 6.41192e+02 3.77200e+01 1.67825e+02 1.09386e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97107e+02 -9.95201e+03 -9.23049e+01 -7.89537e+02 2.29157e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.87513e+03 1.35241e+03 -7.52272e+03 2.82390e+02 -5.14838e+01 DD load balancing is limited by minimum cell size in dimension X DD step 73399 vol min/aver 0.803! load imb.: force 115.8% Step Time Lambda 73400 36.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.57762e+02 7.41774e+02 2.56011e+01 1.60332e+02 9.18929e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99374e+02 -9.99684e+03 -9.22784e+01 -7.57540e+02 -4.76718e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07040e+03 1.55954e+03 -7.51086e+03 3.25639e+02 -7.60962e+02 DD load balancing is limited by minimum cell size in dimension X DD step 73499 vol min/aver 0.803! load imb.: force 115.4% Step Time Lambda 73500 36.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.97700e+02 4.65710e+02 5.66505e+01 9.32931e+01 1.39964e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25360e+02 -9.99270e+03 -9.22252e+01 -7.93169e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.29941e+03 1.75901e+03 -7.54041e+03 3.67289e+02 3.70107e+02 DD load balancing is limited by minimum cell size in dimension X DD step 73599 vol min/aver 0.803! load imb.: force 115.4% Step Time Lambda 73600 36.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.41004e+02 5.73081e+02 1.77278e+01 1.17735e+02 9.04824e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.91446e+02 -1.00213e+04 -9.25615e+01 -7.74889e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15723e+03 1.60346e+03 -7.55377e+03 3.34810e+02 -8.65403e+02 DD load balancing is limited by minimum cell size in dimension X DD step 73699 vol min/aver 0.804! load imb.: force 95.1% Step Time Lambda 73700 36.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.12395e+02 6.74376e+02 2.54589e+01 1.62520e+02 7.27046e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32211e+02 -1.00656e+04 -9.32430e+01 -7.80300e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25945e+03 1.68460e+03 -7.57485e+03 3.51753e+02 -5.80551e+02 DD load balancing is limited by minimum cell size in dimension X DD step 73799 vol min/aver 0.804! load imb.: force 110.9% Step Time Lambda 73800 36.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.40575e+02 5.07703e+02 3.70444e+01 1.77677e+02 9.48488e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21299e+02 -1.00258e+04 -9.47111e+01 -8.00806e+02 3.10589e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33907e+03 1.82285e+03 -7.51621e+03 3.80621e+02 -1.02759e+02 DD load balancing is limited by minimum cell size in dimension X DD step 73899 vol min/aver 0.804! load imb.: force 96.7% Step Time Lambda 73900 36.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.74599e+02 6.72452e+02 4.39307e+01 1.28593e+02 6.12370e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11990e+02 -1.00697e+04 -9.43333e+01 -7.77323e+02 1.17717e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14739e+03 1.63279e+03 -7.51459e+03 3.40936e+02 -1.13289e+03 DD load balancing is limited by minimum cell size in dimension X DD step 73999 vol min/aver 0.804! load imb.: force 81.2% Step Time Lambda 74000 37.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.08651e+02 4.74429e+02 4.78143e+01 1.02328e+02 1.30809e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14391e+02 -1.00103e+04 -9.28737e+01 -7.53606e+02 -1.20028e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27957e+03 1.74901e+03 -7.53056e+03 3.65202e+02 -2.75347e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74099 vol min/aver 0.804! load imb.: force 78.3% Step Time Lambda 74100 37.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.60892e+02 7.58210e+02 1.28426e+01 1.66589e+02 8.76613e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22302e+02 -1.00868e+04 -9.28372e+01 -7.89740e+02 1.72455e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05912e+03 1.52959e+03 -7.52953e+03 3.19386e+02 -7.49166e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74199 vol min/aver 0.804! load imb.: force 97.3% Step Time Lambda 74200 37.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.01809e+02 6.57351e+02 1.50639e+01 1.08639e+02 1.17382e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12319e+02 -1.00178e+04 -9.34345e+01 -7.78806e+02 -1.66997e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17911e+03 1.65215e+03 -7.52696e+03 3.44977e+02 -1.31219e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74299 vol min/aver 0.804! load imb.: force 100.1% Step Time Lambda 74300 37.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.53060e+02 7.21367e+02 1.53758e+01 1.22740e+02 1.14453e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28357e+02 -1.00581e+04 -9.29089e+01 -7.94853e+02 7.22016e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18329e+03 1.68744e+03 -7.49585e+03 3.52346e+02 -5.87470e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74399 vol min/aver 0.804! load imb.: force 100.6% Step Time Lambda 74400 37.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.26313e+02 6.91128e+02 1.91975e+01 1.82260e+02 8.84353e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09402e+02 -1.00339e+04 -9.37183e+01 -7.63599e+02 7.40719e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07372e+03 1.89459e+03 -7.17913e+03 3.95600e+02 -5.45569e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74499 vol min/aver 0.804! load imb.: force 99.7% Step Time Lambda 74500 37.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.28080e+02 7.37477e+02 5.87468e+01 2.20088e+02 1.00270e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.45217e+02 -9.99452e+03 -9.28559e+01 -8.45450e+02 2.36187e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.94058e+03 1.72831e+03 -7.21228e+03 3.60879e+02 -3.64783e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74599 vol min/aver 0.804! load imb.: force 100.9% Step Time Lambda 74600 37.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.38015e+02 5.46579e+02 2.10060e+01 1.85353e+02 8.56245e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.79708e+02 -1.00010e+04 -9.33817e+01 -7.34662e+02 -7.11481e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07349e+03 1.81881e+03 -7.25468e+03 3.79777e+02 -6.79510e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74699 vol min/aver 0.804! load imb.: force 99.8% Step Time Lambda 74700 37.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.17590e+02 6.67336e+02 3.74731e+01 1.79620e+02 9.02921e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21381e+02 -9.93113e+03 -9.35747e+01 -8.13480e+02 -2.52001e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.92701e+03 1.66301e+03 -7.26400e+03 3.47244e+02 -6.40374e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74799 vol min/aver 0.804! load imb.: force 100.4% Step Time Lambda 74800 37.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.48682e+02 8.10516e+02 2.49081e+01 1.67637e+02 7.80512e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.74780e+02 -1.00750e+04 -9.44031e+01 -7.34294e+02 6.89737e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.89226e+03 1.59755e+03 -7.29471e+03 3.33576e+02 -7.77843e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74899 vol min/aver 0.804! load imb.: force 92.1% Step Time Lambda 74900 37.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.95344e+02 6.39600e+02 7.32922e+01 1.73670e+02 1.20941e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29724e+02 -1.00840e+04 -9.42654e+01 -8.09979e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05571e+03 1.73901e+03 -7.31670e+03 3.63114e+02 -6.55092e+02 DD load balancing is limited by minimum cell size in dimension X DD step 74999 vol min/aver 0.804! load imb.: force 99.8% Step Time Lambda 75000 37.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.46918e+02 6.46158e+02 1.88306e+01 2.24886e+02 8.76389e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00090e+02 -1.00268e+04 -9.45921e+01 -7.66324e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96320e+03 1.60649e+03 -7.35672e+03 3.35442e+02 -4.07280e+02 DD load balancing is limited by minimum cell size in dimension X DD step 75099 vol min/aver 0.804! load imb.: force 92.2% Step Time Lambda 75100 37.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.53644e+02 7.27498e+02 2.17012e+01 1.13074e+02 1.26989e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.87060e+02 -1.00121e+04 -9.41801e+01 -7.42741e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11906e+03 1.74248e+03 -7.37657e+03 3.63839e+02 6.36889e+01 DD load balancing is limited by minimum cell size in dimension X DD step 75199 vol min/aver 0.804! load imb.: force 99.4% Step Time Lambda 75200 37.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.93176e+02 7.66931e+02 6.01001e+01 2.82829e+02 1.01226e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.81986e+02 -1.00233e+04 -9.37202e+01 -7.59667e+02 4.15034e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.88624e+03 1.67038e+03 -7.21586e+03 3.48784e+02 -1.71220e+02 DD load balancing is limited by minimum cell size in dimension X DD step 75299 vol min/aver 0.804! load imb.: force 100.8% Step Time Lambda 75300 37.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.27014e+02 7.19790e+02 2.47448e+01 2.38223e+02 6.99796e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.97987e+02 -1.00690e+04 -9.20514e+01 -7.62417e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14573e+03 1.90176e+03 -7.24398e+03 3.97097e+02 -7.06733e+02 DD load balancing is limited by minimum cell size in dimension X DD step 75399 vol min/aver 0.804! load imb.: force 100.9% Step Time Lambda 75400 37.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.98549e+02 6.26562e+02 3.05483e+01 1.48488e+02 1.66275e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17413e+02 -1.00355e+04 -9.17971e+01 -8.05491e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14499e+03 1.86813e+03 -7.27686e+03 3.90075e+02 -1.66640e+02 DD load balancing is limited by minimum cell size in dimension X DD step 75499 vol min/aver 0.804! load imb.: force 93.1% Step Time Lambda 75500 37.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.87510e+02 6.60619e+02 2.03053e+01 2.23399e+02 9.68623e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09983e+02 -1.00508e+04 -9.23558e+01 -7.57520e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10203e+03 1.80948e+03 -7.29255e+03 3.77828e+02 -5.78738e+02 DD load balancing is limited by minimum cell size in dimension X DD step 75599 vol min/aver 0.804! load imb.: force 100.3% Step Time Lambda 75600 37.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.96060e+02 6.55327e+02 4.96306e+01 1.48751e+02 8.53246e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18863e+02 -1.00925e+04 -9.16376e+01 -7.74607e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10475e+03 1.82152e+03 -7.28323e+03 3.80342e+02 -9.41508e+02 DD load balancing is limited by minimum cell size in dimension X DD step 75699 vol min/aver 0.804! load imb.: force 97.4% Step Time Lambda 75700 37.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.46303e+02 5.64062e+02 1.46966e+01 1.51708e+02 9.58115e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07221e+02 -1.00759e+04 -9.18497e+01 -7.76796e+02 -5.31652e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16528e+03 1.89007e+03 -7.27521e+03 3.94655e+02 -1.00137e+03 DD load balancing is limited by minimum cell size in dimension X DD step 75799 vol min/aver 0.804! load imb.: force 92.1% Step Time Lambda 75800 37.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.52449e+02 6.68248e+02 1.06144e+01 1.46379e+02 7.39696e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.88668e+02 -1.00446e+04 -9.24719e+01 -7.70709e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06743e+03 1.75376e+03 -7.31368e+03 3.66193e+02 -7.59415e+02 DD load balancing is limited by minimum cell size in dimension X DD step 75899 vol min/aver 0.804! load imb.: force 114.3% Step Time Lambda 75900 37.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.18885e+02 6.26140e+02 4.29273e+01 1.66866e+02 8.65354e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01078e+02 -1.00189e+04 -9.13669e+01 -7.75467e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14325e+03 1.81041e+03 -7.33285e+03 3.78022e+02 -6.48190e+02 DD load balancing is limited by minimum cell size in dimension X DD step 75999 vol min/aver 0.804! load imb.: force 106.9% Step Time Lambda 76000 38.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.01909e+02 6.43711e+02 1.86268e+01 1.61260e+02 1.45723e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.54581e+02 -1.00667e+04 -9.03126e+01 -8.33384e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06462e+03 1.70266e+03 -7.36196e+03 3.55523e+02 -6.38523e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76099 vol min/aver 0.804! load imb.: force 104.4% Step Time Lambda 76100 38.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.61270e+02 6.68767e+02 3.94691e+01 1.66652e+02 1.05754e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33097e+02 -1.00766e+04 -9.21866e+01 -7.62540e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15637e+03 1.77008e+03 -7.38629e+03 3.69601e+02 -6.53815e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76199 vol min/aver 0.804! load imb.: force 114.9% Step Time Lambda 76200 38.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.44345e+02 7.20599e+02 2.18171e+01 1.47131e+02 7.18546e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.86418e+02 -1.00854e+04 -9.24443e+01 -7.14005e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99968e+03 1.58652e+03 -7.41316e+03 3.31273e+02 -1.88098e+03 DD load balancing is limited by minimum cell size in dimension X DD step 76299 vol min/aver 0.804! load imb.: force 98.5% Step Time Lambda 76300 38.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.46395e+02 5.41013e+02 2.54548e+01 1.33693e+02 9.89052e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18375e+02 -1.01139e+04 -9.38149e+01 -7.69366e+02 -1.03500e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21423e+03 1.81983e+03 -7.39440e+03 3.79990e+02 -5.70212e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76399 vol min/aver 0.804! load imb.: force 99.8% Step Time Lambda 76400 38.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.82434e+02 7.59677e+02 1.59994e+01 1.35529e+02 6.89495e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99033e+02 -1.01110e+04 -9.35358e+01 -7.17500e+02 3.50235e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05687e+03 1.66304e+03 -7.39383e+03 3.47252e+02 -9.40893e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76499 vol min/aver 0.804! load imb.: force 100.0% Step Time Lambda 76500 38.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.57817e+02 8.00916e+02 4.27203e+01 1.37485e+02 1.31732e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.95178e+02 -1.00703e+04 -9.44849e+01 -7.29137e+02 -2.06486e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.93012e+03 1.54563e+03 -7.38449e+03 3.22735e+02 -3.99289e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76599 vol min/aver 0.805! load imb.: force 118.9% Step Time Lambda 76600 38.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.87245e+02 6.37190e+02 6.65768e+01 1.69664e+02 1.72216e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16470e+02 -1.00633e+04 -9.41795e+01 -7.61549e+02 -2.08409e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07174e+03 1.68700e+03 -7.38474e+03 3.52254e+02 2.71223e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76699 vol min/aver 0.805! load imb.: force 118.5% Step Time Lambda 76700 38.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.31484e+02 6.01614e+02 5.35330e+01 1.73834e+02 7.60022e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.95350e+02 -1.00455e+04 -9.32827e+01 -7.35086e+02 1.03127e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24106e+03 1.87522e+03 -7.36585e+03 3.91555e+02 -6.39708e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76799 vol min/aver 0.805! load imb.: force 114.9% Step Time Lambda 76800 38.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.90711e+02 5.41564e+02 4.89452e+01 1.78342e+02 1.07393e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06914e+02 -1.00311e+04 -9.27532e+01 -7.79907e+02 -2.61243e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23017e+03 1.88073e+03 -7.34944e+03 3.92706e+02 3.34804e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76899 vol min/aver 0.805! load imb.: force 116.8% Step Time Lambda 76900 38.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.40405e+02 6.29677e+02 3.70016e+01 1.67231e+02 1.08592e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24596e+02 -1.00531e+04 -9.23107e+01 -8.12108e+02 -2.34087e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15231e+03 1.77193e+03 -7.38037e+03 3.69989e+02 -3.85803e+02 DD load balancing is limited by minimum cell size in dimension X DD step 76999 vol min/aver 0.805! load imb.: force 115.5% Step Time Lambda 77000 38.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.26245e+02 6.15568e+02 6.49649e+01 1.54560e+02 7.96639e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04480e+02 -1.00655e+04 -9.27301e+01 -7.91568e+02 -7.61497e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10511e+03 1.71570e+03 -7.38941e+03 3.58247e+02 -5.08760e+02 DD load balancing is limited by minimum cell size in dimension X DD step 77099 vol min/aver 0.805! load imb.: force 129.9% Step Time Lambda 77100 38.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.36662e+02 6.47124e+02 4.20028e+01 1.77610e+02 9.28114e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33385e+02 -1.00657e+04 -9.33867e+01 -8.30474e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05995e+03 1.62655e+03 -7.43339e+03 3.39632e+02 -9.32520e+02 DD load balancing is limited by minimum cell size in dimension X DD step 77199 vol min/aver 0.805! load imb.: force 97.7% Step Time Lambda 77200 38.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.85576e+02 5.73136e+02 3.00275e+01 2.17810e+02 6.60330e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28133e+02 -1.00843e+04 -9.24553e+01 -8.09175e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08526e+03 1.64441e+03 -7.44085e+03 3.43360e+02 -1.06862e+03 DD load balancing is limited by minimum cell size in dimension X DD step 77299 vol min/aver 0.805! load imb.: force 118.9% Step Time Lambda 77300 38.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.66544e+02 7.05069e+02 9.23553e+01 1.22740e+02 1.23531e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35675e+02 -1.00468e+04 -9.17336e+01 -8.17620e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.01024e+03 1.55617e+03 -7.45407e+03 3.24936e+02 -7.83453e+01 DD load balancing is limited by minimum cell size in dimension X DD step 77399 vol min/aver 0.805! load imb.: force 115.7% Step Time Lambda 77400 38.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.43665e+02 7.46075e+02 1.37650e+01 8.59071e+01 6.80750e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08785e+02 -1.00660e+04 -9.21403e+01 -7.53487e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14538e+03 1.65132e+03 -7.49405e+03 3.44804e+02 -9.68090e+02 DD load balancing is limited by minimum cell size in dimension X DD step 77499 vol min/aver 0.805! load imb.: force 116.5% Step Time Lambda 77500 38.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.81870e+02 7.07970e+02 3.77720e+01 1.05665e+02 1.20559e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.43900e+02 -1.00962e+04 -9.23988e+01 -8.02245e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19314e+03 1.66868e+03 -7.52446e+03 3.48428e+02 -2.21928e+02 DD load balancing is limited by minimum cell size in dimension X DD step 77599 vol min/aver 0.805! load imb.: force 116.1% Step Time Lambda 77600 38.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.73504e+02 7.05603e+02 5.00311e+01 9.04078e+01 7.84905e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12860e+02 -1.01021e+04 -9.36393e+01 -7.50526e+02 4.45791e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23094e+03 1.67558e+03 -7.55536e+03 3.49868e+02 -1.11121e+03 DD load balancing is limited by minimum cell size in dimension X DD step 77699 vol min/aver 0.805! load imb.: force 101.2% Step Time Lambda 77700 38.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.26938e+02 5.31360e+02 5.93637e+01 1.38074e+02 1.12037e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47461e+02 -1.00978e+04 -9.32530e+01 -8.08515e+02 3.02589e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.28127e+03 1.73001e+03 -7.55126e+03 3.61236e+02 -8.34620e+02 DD load balancing is limited by minimum cell size in dimension X DD step 77799 vol min/aver 0.805! load imb.: force 104.0% Step Time Lambda 77800 38.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.86530e+02 6.60989e+02 4.68969e+01 1.32386e+02 1.07139e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14432e+02 -1.00840e+04 -9.33791e+01 -7.67046e+02 2.52701e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.99351e+03 1.41294e+03 -7.58057e+03 2.95029e+02 -1.26200e+03 DD load balancing is limited by minimum cell size in dimension X DD step 77899 vol min/aver 0.805! load imb.: force 102.9% Step Time Lambda 77900 38.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.82083e+02 7.59652e+02 3.70218e+01 9.18217e+01 9.84357e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37346e+02 -1.00736e+04 -9.21920e+01 -7.96302e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15570e+03 1.55692e+03 -7.59879e+03 3.25092e+02 -3.63381e+02 DD load balancing is limited by minimum cell size in dimension X DD step 77999 vol min/aver 0.805! load imb.: force 103.9% Step Time Lambda 78000 39.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.19136e+02 6.19677e+02 5.60106e+00 1.24903e+02 1.13361e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44721e+02 -1.01053e+04 -9.30614e+01 -7.93203e+02 1.50981e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26270e+03 1.68866e+03 -7.57405e+03 3.52600e+02 -3.28395e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78099 vol min/aver 0.805! load imb.: force 105.0% Step Time Lambda 78100 39.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.24121e+02 6.73117e+02 2.04927e+01 1.46231e+02 8.86466e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34145e+02 -1.00952e+04 -9.35839e+01 -7.77554e+02 2.00817e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17757e+03 1.59102e+03 -7.58655e+03 3.32213e+02 -7.77229e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78199 vol min/aver 0.805! load imb.: force 105.8% Step Time Lambda 78200 39.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.08583e+02 5.31806e+02 2.25225e+01 1.52556e+02 1.01750e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41730e+02 -1.00924e+04 -9.38897e+01 -8.10802e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.43818e+03 1.83389e+03 -7.60430e+03 3.82924e+02 -2.56104e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78299 vol min/aver 0.805! load imb.: force 104.7% Step Time Lambda 78300 39.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.87531e+02 5.68163e+02 3.45189e+01 1.57554e+02 7.42463e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34218e+02 -1.01233e+04 -9.14090e+01 -7.98063e+02 2.48987e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.35402e+03 1.73957e+03 -7.61445e+03 3.63230e+02 -7.03465e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78399 vol min/aver 0.805! load imb.: force 104.7% Step Time Lambda 78400 39.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.11999e+02 4.39505e+02 2.29062e+01 1.58663e+02 8.70795e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38455e+02 -1.00651e+04 -9.24674e+01 -8.02595e+02 5.28805e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30104e+03 1.67963e+03 -7.62141e+03 3.50715e+02 -3.20422e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78499 vol min/aver 0.805! load imb.: force 106.2% Step Time Lambda 78500 39.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.60514e+02 5.31852e+02 5.03669e+01 1.61087e+02 7.63158e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.46316e+02 -1.00755e+04 -9.16145e+01 -8.19548e+02 5.53723e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25466e+03 1.62447e+03 -7.63019e+03 3.39198e+02 -5.06230e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78599 vol min/aver 0.805! load imb.: force 105.4% Step Time Lambda 78600 39.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.79010e+02 4.75432e+02 3.03720e+01 1.19346e+02 8.12375e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18432e+02 -1.00920e+04 -9.18597e+01 -7.73596e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.35362e+03 1.74986e+03 -7.60377e+03 3.65379e+02 -7.23012e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78699 vol min/aver 0.805! load imb.: force 127.4% Step Time Lambda 78700 39.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53617e+02 5.85066e+02 2.56626e+01 1.23440e+02 1.12312e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36948e+02 -1.00892e+04 -9.29121e+01 -8.20353e+02 1.52289e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26386e+03 1.64831e+03 -7.61555e+03 3.44175e+02 -9.85174e+01 DD load balancing is limited by minimum cell size in dimension X DD step 78799 vol min/aver 0.805! load imb.: force 87.4% Step Time Lambda 78800 39.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.29763e+02 4.41622e+02 3.20224e+01 1.28503e+02 1.51393e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17376e+02 -1.00252e+04 -9.32782e+01 -7.58125e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27588e+03 1.64578e+03 -7.63010e+03 3.43647e+02 -3.01223e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78899 vol min/aver 0.805! load imb.: force 88.1% Step Time Lambda 78900 39.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.63441e+02 4.17340e+02 1.52599e+01 1.08780e+02 1.18411e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37947e+02 -1.00392e+04 -9.19673e+01 -8.40446e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.41042e+03 1.77175e+03 -7.63867e+03 3.69951e+02 -2.00135e+02 DD load balancing is limited by minimum cell size in dimension X DD step 78999 vol min/aver 0.805! load imb.: force 87.9% Step Time Lambda 79000 39.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.06211e+02 5.66659e+02 2.18179e+01 1.02796e+02 8.37950e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11284e+02 -1.00975e+04 -9.16397e+01 -7.80937e+02 2.02026e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.37546e+03 1.73689e+03 -7.63857e+03 3.62670e+02 -3.59879e+02 DD load balancing is limited by minimum cell size in dimension X DD step 79099 vol min/aver 0.805! load imb.: force 86.1% Step Time Lambda 79100 39.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.04440e+02 7.36759e+02 1.13337e+01 1.25641e+02 8.78008e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12917e+02 -1.00690e+04 -9.07274e+01 -8.01853e+02 2.53880e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18019e+03 1.52022e+03 -7.65997e+03 3.17429e+02 -7.72782e+01 DD load balancing is limited by minimum cell size in dimension X DD step 79199 vol min/aver 0.805! load imb.: force 87.0% Step Time Lambda 79200 39.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.15881e+02 4.77457e+02 4.11944e+01 1.13755e+02 1.02624e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36976e+02 -1.00745e+04 -9.16719e+01 -8.26303e+02 3.01338e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30158e+03 1.66680e+03 -7.63479e+03 3.48035e+02 -1.61471e+02 DD load balancing is limited by minimum cell size in dimension X DD step 79299 vol min/aver 0.805! load imb.: force 87.6% Step Time Lambda 79300 39.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.34180e+02 5.67763e+02 5.61759e+01 1.32030e+02 7.01277e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08666e+02 -1.00875e+04 -9.19291e+01 -7.48749e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25923e+03 1.59952e+03 -7.65972e+03 3.33987e+02 -6.25781e+02 DD load balancing is limited by minimum cell size in dimension X DD step 79399 vol min/aver 0.805! load imb.: force 84.1% Step Time Lambda 79400 39.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.41625e+02 6.39365e+02 2.68073e+01 8.69981e+01 1.05482e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17930e+02 -1.00339e+04 -9.17566e+01 -7.77632e+02 4.50906e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08061e+03 1.48027e+03 -7.60034e+03 3.09087e+02 -3.06573e+02 DD load balancing is limited by minimum cell size in dimension X DD step 79499 vol min/aver 0.805! load imb.: force 86.4% Step Time Lambda 79500 39.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.99918e+02 5.82390e+02 1.58176e+01 1.09323e+02 9.56184e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.49110e+02 -1.00631e+04 -9.22708e+01 -7.71963e+02 3.06347e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17205e+03 1.59938e+03 -7.57268e+03 3.33958e+02 -4.62343e+01 DD load balancing is limited by minimum cell size in dimension X DD step 79599 vol min/aver 0.805! load imb.: force 85.0% Step Time Lambda 79600 39.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.21792e+02 6.35219e+02 2.55645e+01 9.04941e+01 1.05494e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39786e+02 -1.00785e+04 -9.31623e+01 -7.81120e+02 2.49558e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13194e+03 1.56080e+03 -7.57115e+03 3.25902e+02 -7.49817e+02 DD load balancing is limited by minimum cell size in dimension X DD step 79699 vol min/aver 0.805! load imb.: force 84.3% Step Time Lambda 79700 39.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.87592e+02 6.49158e+02 3.50569e+01 1.28817e+02 1.38153e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16798e+02 -1.00829e+04 -9.36411e+01 -7.77851e+02 2.04817e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19676e+03 1.58547e+03 -7.61130e+03 3.31053e+02 -3.73765e+02 DD load balancing is limited by minimum cell size in dimension X DD step 79799 vol min/aver 0.805! load imb.: force 84.5% Step Time Lambda 79800 39.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.51627e+02 6.67469e+02 3.61159e+01 9.22778e+01 9.81967e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07677e+02 -1.01162e+04 -9.30052e+01 -7.53101e+02 3.02578e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.20591e+03 1.58077e+03 -7.62514e+03 3.30072e+02 -5.18285e+02 DD load balancing is limited by minimum cell size in dimension X DD step 79899 vol min/aver 0.805! load imb.: force 86.3% Step Time Lambda 79900 39.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.13208e+02 6.43888e+02 1.60819e+01 1.20272e+02 1.23143e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30713e+02 -1.01143e+04 -9.31068e+01 -7.97094e+02 6.39693e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25716e+03 1.64247e+03 -7.61469e+03 3.42956e+02 -5.97497e+02 DD load balancing is limited by minimum cell size in dimension X DD step 79999 vol min/aver 0.806! load imb.: force 85.5% Step Time Lambda 80000 40.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.75250e+02 6.71610e+02 2.22641e+01 1.07202e+02 7.76219e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28511e+02 -1.00915e+04 -9.22800e+01 -7.67633e+02 4.68036e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26853e+03 1.62998e+03 -7.63855e+03 3.40348e+02 -3.59100e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80099 vol min/aver 0.806! load imb.: force 84.1% Step Time Lambda 80100 40.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.44799e+02 7.01034e+02 1.80001e+01 1.48785e+02 1.00328e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19149e+02 -1.00872e+04 -9.05764e+01 -7.97663e+02 -7.51530e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14339e+03 1.51694e+03 -7.62645e+03 3.16745e+02 -3.47753e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80199 vol min/aver 0.806! load imb.: force 84.4% Step Time Lambda 80200 40.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.95415e+02 6.18599e+02 6.06740e+01 1.39324e+02 8.21405e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32046e+02 -1.00830e+04 -8.97901e+01 -7.92589e+02 2.97545e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13425e+03 1.49919e+03 -7.63506e+03 3.13038e+02 -8.28951e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80299 vol min/aver 0.806! load imb.: force 83.9% Step Time Lambda 80300 40.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.65914e+02 5.99859e+02 4.59824e+01 1.37834e+02 8.91477e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17159e+02 -1.01084e+04 -8.97760e+01 -7.87485e+02 8.89755e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.32968e+03 1.66973e+03 -7.65994e+03 3.48649e+02 -7.59018e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80399 vol min/aver 0.806! load imb.: force 84.2% Step Time Lambda 80400 40.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.96447e+02 6.01868e+02 3.18068e+01 1.34161e+02 7.72431e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05046e+02 -1.00921e+04 -9.22901e+01 -7.54053e+02 4.51446e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.28738e+03 1.63754e+03 -7.64984e+03 3.41926e+02 -3.35037e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80499 vol min/aver 0.806! load imb.: force 80.2% Step Time Lambda 80500 40.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.85845e+02 5.12543e+02 1.89570e+01 1.30819e+02 7.00348e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33165e+02 -1.00738e+04 -9.29676e+01 -7.81643e+02 -1.51641e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.39853e+03 1.76330e+03 -7.63523e+03 3.68186e+02 -6.74023e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80599 vol min/aver 0.806! load imb.: force 97.1% Step Time Lambda 80600 40.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.69522e+02 4.96534e+02 2.90946e+01 1.49919e+02 1.18773e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35860e+02 -1.01111e+04 -9.22111e+01 -7.96411e+02 -1.25620e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.40131e+03 1.76917e+03 -7.63214e+03 3.69411e+02 -4.19845e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80699 vol min/aver 0.806! load imb.: force 97.1% Step Time Lambda 80700 40.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.39796e+02 5.44962e+02 2.15379e+01 1.67677e+02 1.03122e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.01108e+02 -1.01082e+04 -9.25175e+01 -7.47570e+02 3.99355e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26612e+03 1.72764e+03 -7.53848e+03 3.60741e+02 -4.19821e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80799 vol min/aver 0.806! load imb.: force 84.5% Step Time Lambda 80800 40.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.62152e+02 6.08161e+02 2.06930e+01 1.48472e+02 1.02067e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22176e+02 -1.01252e+04 -9.20945e+01 -7.90724e+02 -2.21474e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24450e+03 1.68570e+03 -7.55880e+03 3.51983e+02 -6.93229e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80899 vol min/aver 0.806! load imb.: force 87.5% Step Time Lambda 80900 40.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.20898e+02 5.75631e+02 4.83449e+01 1.74787e+02 1.08797e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00365e+02 -1.01014e+04 -9.11954e+01 -7.78376e+02 1.58777e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24058e+03 1.68645e+03 -7.55412e+03 3.52140e+02 -8.55431e+02 DD load balancing is limited by minimum cell size in dimension X DD step 80999 vol min/aver 0.806! load imb.: force 93.8% Step Time Lambda 81000 40.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.10665e+02 4.98276e+02 6.21035e+01 1.52023e+02 7.36234e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20352e+02 -1.01164e+04 -9.21590e+01 -7.90746e+02 1.56156e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.38069e+03 1.80632e+03 -7.57437e+03 3.77169e+02 7.63345e+01 DD load balancing is limited by minimum cell size in dimension X DD step 81099 vol min/aver 0.806! load imb.: force 87.2% Step Time Lambda 81100 40.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.65207e+02 7.04606e+02 4.86835e+01 9.99592e+01 1.60180e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26596e+02 -1.00917e+04 -9.18744e+01 -7.83998e+02 -1.00052e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06330e+03 1.47237e+03 -7.59093e+03 3.07438e+02 5.60763e+01 DD load balancing is limited by minimum cell size in dimension X DD step 81199 vol min/aver 0.806! load imb.: force 98.8% Step Time Lambda 81200 40.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.74896e+02 6.71683e+02 4.99232e+01 1.23448e+02 1.07890e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14076e+02 -1.01078e+04 -9.23366e+01 -7.69114e+02 -2.66271e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22997e+03 1.65251e+03 -7.57746e+03 3.45052e+02 -5.39815e+02 DD load balancing is limited by minimum cell size in dimension X DD step 81299 vol min/aver 0.806! load imb.: force 98.1% Step Time Lambda 81300 40.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.12665e+02 6.83359e+02 5.08488e+01 1.38531e+02 1.38528e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12679e+02 -1.00785e+04 -9.20053e+01 -7.89738e+02 -1.25844e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02485e+03 1.46051e+03 -7.56434e+03 3.04962e+02 -6.77283e+02 DD load balancing is limited by minimum cell size in dimension X DD step 81399 vol min/aver 0.806! load imb.: force 98.7% Step Time Lambda 81400 40.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.97840e+02 7.69909e+02 3.06278e+01 1.36776e+02 9.57474e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28258e+02 -1.01066e+04 -9.12453e+01 -7.89543e+02 -1.17948e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02942e+03 1.41909e+03 -7.61033e+03 2.96313e+02 -6.95572e+02 DD load balancing is limited by minimum cell size in dimension X DD step 81499 vol min/aver 0.806! load imb.: force 88.5% Step Time Lambda 81500 40.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.42648e+02 5.57588e+02 5.26862e+01 1.45715e+02 1.55366e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26366e+02 -1.00331e+04 -9.26641e+01 -8.02951e+02 4.51327e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14387e+03 1.53633e+03 -7.60753e+03 3.20794e+02 -7.21545e+01 DD load balancing is limited by minimum cell size in dimension X DD step 81599 vol min/aver 0.806! load imb.: force 90.7% Step Time Lambda 81600 40.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.60924e+02 6.40420e+02 2.59494e+01 1.83582e+02 1.41119e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33001e+02 -1.01239e+04 -9.17540e+01 -8.18698e+02 1.32308e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04800e+03 1.42617e+03 -7.62183e+03 2.97792e+02 -2.62926e+02 DD load balancing is limited by minimum cell size in dimension X DD step 81699 vol min/aver 0.806! load imb.: force 86.5% Step Time Lambda 81700 40.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.29995e+02 6.38448e+02 1.98085e+01 9.13288e+01 9.58148e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09832e+02 -1.01197e+04 -9.21586e+01 -7.70927e+02 1.64567e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.29587e+03 1.62057e+03 -7.67531e+03 3.38382e+02 -5.69599e+02 DD load balancing is limited by minimum cell size in dimension X DD step 81799 vol min/aver 0.806! load imb.: force 87.7% Step Time Lambda 81800 40.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.76414e+02 7.87745e+02 5.19927e+01 1.68606e+02 1.15602e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03001e+02 -1.00988e+04 -9.08005e+01 -7.89179e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.07543e+03 1.39924e+03 -7.67619e+03 2.92167e+02 -1.14086e+02 DD load balancing is limited by minimum cell size in dimension X DD step 81899 vol min/aver 0.806! load imb.: force 84.3% Step Time Lambda 81900 40.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.38550e+02 6.66486e+02 5.55063e+01 1.07552e+02 1.29712e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13130e+02 -1.00618e+04 -9.12930e+01 -7.67414e+02 -5.10709e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11011e+03 1.43800e+03 -7.67211e+03 3.00262e+02 -5.80302e+01 DD load balancing is limited by minimum cell size in dimension X DD step 81999 vol min/aver 0.806! load imb.: force 95.8% Step Time Lambda 82000 41.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.89433e+02 5.15981e+02 2.73949e+01 1.09878e+02 7.97295e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20985e+02 -1.00833e+04 -9.16970e+01 -7.67917e+02 -1.03940e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30060e+03 1.65251e+03 -7.64809e+03 3.45053e+02 -8.21126e+01 DD load balancing is limited by minimum cell size in dimension X DD step 82099 vol min/aver 0.806! load imb.: force 99.1% Step Time Lambda 82100 41.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.01956e+02 7.37918e+02 1.28763e+01 1.30504e+02 8.83167e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17839e+02 -1.00823e+04 -9.05566e+01 -7.83390e+02 5.03866e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.06637e+03 1.40510e+03 -7.66127e+03 2.93391e+02 -1.13221e+03 DD load balancing is limited by minimum cell size in dimension X DD step 82199 vol min/aver 0.806! load imb.: force 86.4% Step Time Lambda 82200 41.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.50528e+02 6.73408e+02 1.73701e+01 1.16210e+02 1.02246e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.34057e+02 -1.01066e+04 -8.91847e+01 -7.97240e+02 -4.41258e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19964e+03 1.58248e+03 -7.61716e+03 3.30430e+02 5.08551e+00 DD load balancing is limited by minimum cell size in dimension X DD step 82299 vol min/aver 0.806! load imb.: force 87.2% Step Time Lambda 82300 41.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.68371e+02 5.98809e+02 1.40799e+01 1.13410e+02 7.60805e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04739e+02 -1.00790e+04 -8.91965e+01 -7.50374e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.34308e+03 1.75713e+03 -7.58595e+03 3.66898e+02 -4.96982e+02 DD load balancing is limited by minimum cell size in dimension X DD step 82399 vol min/aver 0.806! load imb.: force 98.3% Step Time Lambda 82400 41.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.52660e+02 5.84249e+02 2.11109e+01 1.08245e+02 7.98936e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26965e+02 -1.00925e+04 -9.04238e+01 -7.81821e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19164e+03 1.59633e+03 -7.59530e+03 3.33322e+02 -4.64088e+02 DD load balancing is limited by minimum cell size in dimension X DD step 82499 vol min/aver 0.806! load imb.: force 97.2% Step Time Lambda 82500 41.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.77519e+02 6.37041e+02 1.30305e+01 1.29519e+02 1.06200e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20123e+02 -1.00877e+04 -9.20486e+01 -7.62107e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.15842e+03 1.56970e+03 -7.58872e+03 3.27762e+02 -3.68144e+02 DD load balancing is limited by minimum cell size in dimension X DD step 82599 vol min/aver 0.806! load imb.: force 114.3% Step Time Lambda 82600 41.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.83390e+02 4.67752e+02 1.83404e+01 6.14955e+01 9.13616e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26261e+02 -1.00282e+04 -9.21878e+01 -7.56191e+02 4.45380e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.32348e+03 1.72833e+03 -7.59516e+03 3.60883e+02 -2.30937e+01 DD load balancing is limited by minimum cell size in dimension X DD step 82699 vol min/aver 0.806! load imb.: force 102.8% Step Time Lambda 82700 41.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76914e+02 5.70371e+02 3.63354e+01 1.33020e+02 8.84147e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37002e+02 -1.00760e+04 -9.17578e+01 -7.59787e+02 4.74349e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18078e+03 1.60777e+03 -7.57301e+03 3.35711e+02 -3.36980e+02 DD load balancing is limited by minimum cell size in dimension X DD step 82799 vol min/aver 0.806! load imb.: force 85.6% Step Time Lambda 82800 41.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.05370e+02 6.50620e+02 2.35759e+01 1.26571e+02 1.44590e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32499e+02 -1.00683e+04 -9.36882e+01 -7.70159e+02 -2.21131e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05110e+03 1.47315e+03 -7.57795e+03 3.07601e+02 2.04560e+02 DD load balancing is limited by minimum cell size in dimension X DD step 82899 vol min/aver 0.806! load imb.: force 104.8% Step Time Lambda 82900 41.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.16281e+02 5.75149e+02 6.54179e+01 1.33635e+02 7.99525e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.93874e+02 -1.00647e+04 -9.30373e+01 -7.33384e+02 -7.61849e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.02757e+03 1.43135e+03 -7.59623e+03 2.98872e+02 -7.04970e+02 DD load balancing is limited by minimum cell size in dimension X DD step 82999 vol min/aver 0.806! load imb.: force 84.5% Step Time Lambda 83000 41.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.45513e+02 5.59904e+02 1.14150e+01 1.32017e+02 1.28871e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07248e+02 -1.00726e+04 -9.15132e+01 -7.66408e+02 -4.50695e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25008e+03 1.67664e+03 -7.57344e+03 3.50091e+02 -4.46765e+01 DD load balancing is limited by minimum cell size in dimension X DD step 83099 vol min/aver 0.806! load imb.: force 87.8% Step Time Lambda 83100 41.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.85833e+02 5.24728e+02 3.46443e+01 1.59239e+02 7.00571e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15299e+02 -1.00546e+04 -9.14781e+01 -7.72960e+02 1.52233e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.12776e+03 1.56414e+03 -7.56362e+03 3.26599e+02 -7.37031e+02 DD load balancing is limited by minimum cell size in dimension X DD step 83199 vol min/aver 0.806! load imb.: force 88.1% Step Time Lambda 83200 41.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.69870e+02 6.61652e+02 2.54810e+01 1.28026e+02 7.44122e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13915e+02 -1.00424e+04 -9.02060e+01 -7.64871e+02 -1.02018e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.12512e+03 1.57448e+03 -7.55064e+03 3.28759e+02 -8.11676e+02 DD load balancing is limited by minimum cell size in dimension X DD step 83299 vol min/aver 0.806! load imb.: force 103.9% Step Time Lambda 83300 41.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.50229e+02 6.17407e+02 1.93421e+01 9.29001e+01 1.01628e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02324e+02 -1.00505e+04 -9.07116e+01 -7.79366e+02 -4.08353e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14084e+03 1.57470e+03 -7.56614e+03 3.28805e+02 -1.34489e+00 DD load balancing is limited by minimum cell size in dimension X DD step 83399 vol min/aver 0.806! load imb.: force 99.1% Step Time Lambda 83400 41.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.69190e+02 6.06844e+02 2.71807e+01 1.05045e+02 8.60162e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20083e+02 -1.00387e+04 -9.07280e+01 -7.88095e+02 -3.48349e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10664e+03 1.54843e+03 -7.55820e+03 3.23321e+02 -7.66483e+02 DD load balancing is limited by minimum cell size in dimension X DD step 83499 vol min/aver 0.806! load imb.: force 100.7% Step Time Lambda 83500 41.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.73972e+02 5.52552e+02 4.65831e+01 1.73627e+02 7.81892e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.98680e+02 -1.00579e+04 -9.22648e+01 -7.80525e+02 4.93992e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10215e+03 1.53781e+03 -7.56433e+03 3.21103e+02 -2.62054e+02 DD load balancing is limited by minimum cell size in dimension X DD step 83599 vol min/aver 0.806! load imb.: force 105.0% Step Time Lambda 83600 41.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.17813e+02 7.09248e+02 2.85650e+01 1.22645e+02 9.51142e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11810e+02 -1.00521e+04 -9.25674e+01 -7.85362e+02 -4.95603e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.04978e+03 1.49071e+03 -7.55907e+03 3.11268e+02 -1.48823e+02 DD load balancing is limited by minimum cell size in dimension X DD step 83699 vol min/aver 0.806! load imb.: force 98.7% Step Time Lambda 83700 41.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.96523e+02 5.52774e+02 2.19015e+01 1.47332e+02 9.61864e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17482e+02 -1.00364e+04 -9.35891e+01 -8.03677e+02 -4.73590e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.20621e+03 1.61497e+03 -7.59124e+03 3.37214e+02 -6.18604e+02 DD load balancing is limited by minimum cell size in dimension X DD step 83799 vol min/aver 0.806! load imb.: force 104.0% Step Time Lambda 83800 41.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.07064e+02 6.81182e+02 6.94462e+01 1.52034e+02 9.22212e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99695e+02 -1.00360e+04 -9.42929e+01 -7.53057e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08175e+03 1.47050e+03 -7.61125e+03 3.07048e+02 -2.59576e+02 DD load balancing is limited by minimum cell size in dimension X DD step 83899 vol min/aver 0.806! load imb.: force 89.2% Step Time Lambda 83900 41.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.95846e+02 4.98297e+02 4.27142e+01 1.44958e+02 7.16054e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11523e+02 -1.00515e+04 -9.39759e+01 -7.49329e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.32989e+03 1.70705e+03 -7.62285e+03 3.56440e+02 -2.07016e+02 DD load balancing is limited by minimum cell size in dimension X DD step 83999 vol min/aver 0.806! load imb.: force 99.2% Step Time Lambda 84000 42.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.13080e+02 6.18951e+02 1.90182e+01 1.30103e+02 1.03472e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22330e+02 -1.00729e+04 -9.39237e+01 -7.76725e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23656e+03 1.61209e+03 -7.62447e+03 3.36612e+02 1.60941e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84099 vol min/aver 0.806! load imb.: force 101.0% Step Time Lambda 84100 42.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76881e+02 6.07047e+02 2.49588e+01 1.65799e+02 1.16535e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31475e+02 -1.00428e+04 -9.34181e+01 -8.05007e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11857e+03 1.48378e+03 -7.63479e+03 3.09820e+02 -2.09745e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84199 vol min/aver 0.806! load imb.: force 99.5% Step Time Lambda 84200 42.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.26862e+02 6.40277e+02 3.05284e+01 1.26373e+02 7.89271e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18379e+02 -1.00440e+04 -9.29005e+01 -7.66554e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18212e+03 1.54589e+03 -7.63623e+03 3.22789e+02 -4.21578e+01 DD load balancing is limited by minimum cell size in dimension X DD step 84299 vol min/aver 0.806! load imb.: force 100.5% Step Time Lambda 84300 42.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.05232e+02 7.56771e+02 2.47885e+01 1.26515e+02 9.20502e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38570e+02 -1.00330e+04 -9.42553e+01 -8.15225e+02 2.86471e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.09566e+03 1.46746e+03 -7.62821e+03 3.06413e+02 -2.27160e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84399 vol min/aver 0.806! load imb.: force 100.6% Step Time Lambda 84400 42.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.30025e+02 5.39593e+02 1.73333e+01 1.59957e+02 8.04441e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.90193e+02 -1.00510e+04 -9.27897e+01 -7.70276e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.39647e+03 1.76316e+03 -7.63332e+03 3.68156e+02 -3.42936e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84499 vol min/aver 0.806! load imb.: force 98.3% Step Time Lambda 84500 42.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.16074e+02 4.67111e+02 2.34710e+01 9.32543e+01 7.44610e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10170e+02 -1.00603e+04 -9.16283e+01 -7.79745e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.34716e+03 1.71668e+03 -7.63048e+03 3.58452e+02 -4.34789e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84599 vol min/aver 0.806! load imb.: force 96.4% Step Time Lambda 84600 42.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.90049e+02 6.38736e+02 3.50437e+01 1.35647e+02 8.98624e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16302e+02 -9.99709e+03 -9.19645e+01 -8.03118e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18654e+03 1.54490e+03 -7.64163e+03 3.22583e+02 -4.73766e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84699 vol min/aver 0.806! load imb.: force 96.3% Step Time Lambda 84700 42.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.49654e+02 6.03431e+02 2.06290e+01 1.44153e+02 8.51293e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31962e+02 -1.00568e+04 -9.33849e+01 -8.22664e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33789e+03 1.68086e+03 -7.65703e+03 3.50972e+02 1.81448e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84799 vol min/aver 0.806! load imb.: force 96.2% Step Time Lambda 84800 42.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.15759e+02 5.72091e+02 1.44641e+01 1.19174e+02 9.13607e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.61011e+02 -1.00889e+04 -9.39042e+01 -8.48684e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25763e+03 1.58792e+03 -7.66972e+03 3.31565e+02 -2.38064e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84899 vol min/aver 0.807! load imb.: force 106.2% Step Time Lambda 84900 42.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76074e+02 6.32406e+02 2.44710e+01 1.11188e+02 9.98211e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09218e+02 -1.00562e+04 -9.37125e+01 -7.72369e+02 -3.37462e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16940e+03 1.51008e+03 -7.65932e+03 3.15312e+02 -3.98439e+02 DD load balancing is limited by minimum cell size in dimension X DD step 84999 vol min/aver 0.807! load imb.: force 99.2% Step Time Lambda 85000 42.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.41550e+02 6.07445e+02 3.16565e+01 1.08884e+02 1.02176e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20312e+02 -1.00630e+04 -9.18001e+01 -7.84256e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22703e+03 1.55777e+03 -7.66926e+03 3.25271e+02 -5.62766e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85099 vol min/aver 0.807! load imb.: force 117.5% Step Time Lambda 85100 42.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.68128e+02 4.91739e+02 3.50672e+01 1.10311e+02 9.29027e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25119e+02 -1.00474e+04 -9.18195e+01 -8.00597e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.31660e+03 1.65175e+03 -7.66485e+03 3.44893e+02 -2.10801e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85199 vol min/aver 0.807! load imb.: force 97.9% Step Time Lambda 85200 42.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.67099e+02 6.97908e+02 4.03842e+01 1.07133e+02 8.82008e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28071e+02 -1.00682e+04 -9.13901e+01 -8.06322e+02 2.02825e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23509e+03 1.55778e+03 -7.67731e+03 3.25272e+02 -2.86347e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85299 vol min/aver 0.807! load imb.: force 115.7% Step Time Lambda 85300 42.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.08899e+02 6.13594e+02 1.22231e+01 1.14990e+02 1.06765e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.16125e+02 -1.00506e+04 -9.27348e+01 -7.87633e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25838e+03 1.57662e+03 -7.68176e+03 3.29206e+02 2.72518e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85399 vol min/aver 0.807! load imb.: force 96.5% Step Time Lambda 85400 42.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.84339e+02 5.72352e+02 3.55338e+01 1.27913e+02 1.02389e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27605e+02 -1.00100e+04 -9.15331e+01 -8.35760e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.28714e+03 1.60082e+03 -7.68632e+03 3.34259e+02 -2.05184e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85499 vol min/aver 0.807! load imb.: force 96.7% Step Time Lambda 85500 42.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.42677e+02 5.64035e+02 1.40299e+01 9.79885e+01 7.32400e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12592e+02 -1.00533e+04 -9.26587e+01 -7.78167e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.31958e+03 1.62332e+03 -7.69626e+03 3.38957e+02 -3.67551e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85599 vol min/aver 0.807! load imb.: force 95.7% Step Time Lambda 85600 42.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.38097e+02 4.98170e+02 1.74772e+01 1.28011e+02 9.16944e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42705e+02 -1.00522e+04 -9.37488e+01 -8.25135e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.35494e+03 1.66257e+03 -7.69237e+03 3.47153e+02 -4.88477e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85699 vol min/aver 0.807! load imb.: force 98.9% Step Time Lambda 85700 42.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.12903e+02 5.41094e+02 3.44775e+01 1.41455e+02 8.33309e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21837e+02 -1.00301e+04 -9.26758e+01 -7.93306e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18095e+03 1.48103e+03 -7.69992e+03 3.09246e+02 -3.88680e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85799 vol min/aver 0.807! load imb.: force 99.4% Step Time Lambda 85800 42.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.12386e+02 4.34200e+02 2.23759e+01 1.10869e+02 8.27794e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26342e+02 -9.97359e+03 -9.22641e+01 -7.96132e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27304e+03 1.56891e+03 -7.70413e+03 3.27596e+02 -4.91040e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85899 vol min/aver 0.807! load imb.: force 100.9% Step Time Lambda 85900 42.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.32647e+02 5.65529e+02 2.93893e+01 1.20767e+02 1.02700e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.56507e+02 -1.00278e+04 -9.21367e+01 -8.33332e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24574e+03 1.55015e+03 -7.69559e+03 3.23680e+02 3.05171e+02 DD load balancing is limited by minimum cell size in dimension X DD step 85999 vol min/aver 0.807! load imb.: force 113.9% Step Time Lambda 86000 43.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.79921e+02 5.44425e+02 2.51782e+01 1.02686e+02 6.48339e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04863e+02 -1.00675e+04 -9.08517e+01 -7.80837e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.31727e+03 1.62185e+03 -7.69542e+03 3.38650e+02 1.74919e+02 DD load balancing is limited by minimum cell size in dimension X DD step 86099 vol min/aver 0.807! load imb.: force 120.1% Step Time Lambda 86100 43.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.27545e+02 6.16617e+02 2.66594e+01 1.47517e+02 1.16381e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42955e+02 -1.00423e+04 -9.13863e+01 -8.58071e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21405e+03 1.50989e+03 -7.70416e+03 3.15272e+02 9.19620e+01 DD load balancing is limited by minimum cell size in dimension X DD step 86199 vol min/aver 0.807! load imb.: force 119.3% Step Time Lambda 86200 43.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.44341e+02 5.45094e+02 2.48882e+01 1.12351e+02 7.00831e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.02538e+02 -1.00555e+04 -9.14547e+01 -7.85691e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33333e+03 1.61907e+03 -7.71426e+03 3.38069e+02 -5.57942e+01 DD load balancing is limited by minimum cell size in dimension X DD step 86299 vol min/aver 0.807! load imb.: force 103.3% Step Time Lambda 86300 43.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.70546e+02 5.04313e+02 2.71740e+01 1.15086e+02 1.17280e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22125e+02 -1.00652e+04 -9.20416e+01 -8.20507e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.42119e+03 1.70984e+03 -7.71135e+03 3.57023e+02 2.14040e+02 DD load balancing is limited by minimum cell size in dimension X DD step 86399 vol min/aver 0.807! load imb.: force 98.0% Step Time Lambda 86400 43.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.58023e+02 5.17770e+02 5.39214e+01 9.54664e+01 1.01518e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31758e+02 -1.00467e+04 -9.20514e+01 -7.93851e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27410e+03 1.55542e+03 -7.71867e+03 3.24780e+02 -2.65547e+02 DD load balancing is limited by minimum cell size in dimension X DD step 86499 vol min/aver 0.807! load imb.: force 98.0% Step Time Lambda 86500 43.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.95296e+02 5.96822e+02 1.37789e+01 8.48463e+01 9.67888e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12665e+02 -1.00736e+04 -9.40771e+01 -7.91423e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25888e+03 1.53410e+03 -7.72479e+03 3.20327e+02 -2.40930e+02 DD load balancing is limited by minimum cell size in dimension X DD step 86599 vol min/aver 0.807! load imb.: force 97.1% Step Time Lambda 86600 43.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.22733e+02 6.17693e+02 1.67234e+01 9.21497e+01 9.38115e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14045e+02 -1.00380e+04 -9.29049e+01 -7.84181e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25794e+03 1.52404e+03 -7.73390e+03 3.18227e+02 -5.18499e+01 DD load balancing is limited by minimum cell size in dimension X DD step 86699 vol min/aver 0.807! load imb.: force 101.7% Step Time Lambda 86700 43.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.04571e+02 6.33540e+02 3.47035e+01 1.46507e+02 6.89812e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20879e+02 -1.00370e+04 -9.11846e+01 -8.13403e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13236e+03 1.39670e+03 -7.73566e+03 2.91638e+02 -1.15157e+03 DD load balancing is limited by minimum cell size in dimension X DD step 86799 vol min/aver 0.807! load imb.: force 96.0% Step Time Lambda 86800 43.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.02618e+02 5.40693e+02 5.88023e+01 1.30990e+02 9.28153e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35614e+02 -1.00484e+04 -9.25310e+01 -8.37704e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.31713e+03 1.57266e+03 -7.74447e+03 3.28380e+02 -2.71009e+02 DD load balancing is limited by minimum cell size in dimension X DD step 86899 vol min/aver 0.807! load imb.: force 98.3% Step Time Lambda 86900 43.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.47453e+02 5.05620e+02 2.24561e+01 1.01884e+02 1.03738e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37276e+02 -1.00201e+04 -9.28091e+01 -7.99831e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.29433e+03 1.54344e+03 -7.75089e+03 3.22277e+02 -7.71443e+02 DD load balancing is limited by minimum cell size in dimension X DD step 86999 vol min/aver 0.807! load imb.: force 97.0% Step Time Lambda 87000 43.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.95577e+02 5.95071e+02 1.51032e+01 1.21348e+02 8.39110e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37609e+02 -1.00266e+04 -9.19722e+01 -8.20026e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.38994e+03 1.63624e+03 -7.75371e+03 3.41654e+02 2.35391e+01 DD load balancing is limited by minimum cell size in dimension X DD step 87099 vol min/aver 0.807! load imb.: force 99.8% Step Time Lambda 87100 43.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.04635e+02 5.56046e+02 2.08244e+01 1.34361e+02 8.78572e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.00991e+02 -1.00184e+04 -9.14554e+01 -7.62030e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26721e+03 1.51610e+03 -7.75111e+03 3.16569e+02 -1.78337e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87199 vol min/aver 0.807! load imb.: force 99.5% Step Time Lambda 87200 43.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.94099e+02 6.68058e+02 4.59682e+01 1.48760e+02 9.66688e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47428e+02 -1.00487e+04 -9.18300e+01 -8.33986e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27351e+03 1.51900e+03 -7.75451e+03 3.17174e+02 1.95149e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87299 vol min/aver 0.807! load imb.: force 99.4% Step Time Lambda 87300 43.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.46250e+02 5.78659e+02 1.17446e+01 1.02005e+02 9.68797e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.99227e+02 -1.00160e+04 -9.24195e+01 -7.46760e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.32043e+03 1.56518e+03 -7.75525e+03 3.26818e+02 2.14978e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87399 vol min/aver 0.807! load imb.: force 118.4% Step Time Lambda 87400 43.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.28758e+02 5.41040e+02 6.02752e+00 1.35492e+02 1.11345e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15548e+02 -9.96581e+03 -9.16547e+01 -7.95735e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11499e+03 1.36709e+03 -7.74790e+03 2.85455e+02 2.01699e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87499 vol min/aver 0.807! load imb.: force 98.5% Step Time Lambda 87500 43.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.43793e+02 5.76165e+02 5.32335e+00 9.97536e+01 6.61298e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19742e+02 -1.00319e+04 -9.27107e+01 -7.76441e+02 2.03206e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18816e+03 1.45039e+03 -7.73777e+03 3.02849e+02 -5.42460e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87599 vol min/aver 0.807! load imb.: force 137.8% Step Time Lambda 87600 43.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.49042e+02 4.41483e+02 7.18028e+00 1.13996e+02 6.65717e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09887e+02 -1.00435e+04 -9.23449e+01 -7.73112e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.42084e+03 1.68709e+03 -7.73375e+03 3.52273e+02 -4.80269e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87699 vol min/aver 0.807! load imb.: force 98.3% Step Time Lambda 87700 43.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.95823e+02 5.73742e+02 2.60631e+01 1.18093e+02 9.18452e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.35236e+02 -1.00311e+04 -9.35173e+01 -8.00031e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18381e+03 1.45344e+03 -7.73037e+03 3.03486e+02 1.89270e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87799 vol min/aver 0.807! load imb.: force 98.9% Step Time Lambda 87800 43.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.85944e+02 5.59605e+02 1.26799e+01 8.22961e+01 8.71926e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.03615e+02 -1.00331e+04 -9.30858e+01 -7.80240e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.37514e+03 1.63433e+03 -7.74081e+03 3.41256e+02 4.73531e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87899 vol min/aver 0.807! load imb.: force 98.4% Step Time Lambda 87900 43.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.42096e+02 4.95900e+02 1.51879e+01 1.20541e+02 1.02819e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.46260e+02 -1.00013e+04 -9.19859e+01 -8.30006e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30051e+03 1.55208e+03 -7.74843e+03 3.24082e+02 -2.75344e+02 DD load balancing is limited by minimum cell size in dimension X DD step 87999 vol min/aver 0.807! load imb.: force 99.4% Step Time Lambda 88000 44.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.82083e+02 5.87095e+02 1.33096e+01 1.00996e+02 9.15484e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05364e+02 -1.00387e+04 -9.26909e+01 -7.89563e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24055e+03 1.49084e+03 -7.74971e+03 3.11295e+02 -1.98852e+02 DD load balancing is limited by minimum cell size in dimension X DD step 88099 vol min/aver 0.807! load imb.: force 98.8% Step Time Lambda 88100 44.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.86559e+02 6.27897e+02 2.98034e+01 1.05064e+02 9.42112e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.41855e+02 -1.00427e+04 -9.36929e+01 -8.29209e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18022e+03 1.43409e+03 -7.74613e+03 2.99446e+02 -1.13187e+02 DD load balancing is limited by minimum cell size in dimension X DD step 88199 vol min/aver 0.807! load imb.: force 99.3% Step Time Lambda 88200 44.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.42432e+02 6.00010e+02 1.20055e+01 1.27181e+02 8.27495e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05686e+02 -1.00211e+04 -9.35262e+01 -7.93911e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23846e+03 1.49757e+03 -7.74089e+03 3.12700e+02 -1.71518e+02 DD load balancing is limited by minimum cell size in dimension X DD step 88299 vol min/aver 0.807! load imb.: force 99.3% Step Time Lambda 88300 44.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.15146e+02 5.24320e+02 2.60664e+01 9.51595e+01 1.02508e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.51157e+02 -9.98052e+03 -9.39800e+01 -8.48839e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30898e+03 1.57358e+03 -7.73540e+03 3.28571e+02 1.19100e+02 DD load balancing is limited by minimum cell size in dimension X DD step 88399 vol min/aver 0.807! load imb.: force 101.9% Step Time Lambda 88400 44.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.24239e+02 5.24568e+02 3.32368e+01 1.20778e+02 8.80266e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12695e+02 -1.00028e+04 -9.31328e+01 -7.87577e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.28000e+03 1.55085e+03 -7.72915e+03 3.23824e+02 -8.40298e+00 DD load balancing is limited by minimum cell size in dimension X DD step 88499 vol min/aver 0.807! load imb.: force 99.1% Step Time Lambda 88500 44.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.71457e+02 5.44852e+02 9.29966e+00 9.87051e+01 1.01551e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28087e+02 -1.00271e+04 -9.22100e+01 -8.06822e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.37215e+03 1.63730e+03 -7.73485e+03 3.41876e+02 6.62479e+02 DD load balancing is limited by minimum cell size in dimension X DD step 88599 vol min/aver 0.807! load imb.: force 117.3% Step Time Lambda 88600 44.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.25973e+02 5.89228e+02 2.65212e+01 1.39934e+02 1.09332e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12824e+02 -1.00078e+04 -9.24189e+01 -7.87533e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.28399e+03 1.55678e+03 -7.72721e+03 3.25063e+02 -9.75197e+01 DD load balancing is limited by minimum cell size in dimension X DD step 88699 vol min/aver 0.807! load imb.: force 100.6% Step Time Lambda 88700 44.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.31267e+02 5.68314e+02 2.28719e+01 1.60922e+02 8.88409e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.52665e+02 -1.00326e+04 -9.33683e+01 -8.34722e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33580e+03 1.61238e+03 -7.72343e+03 3.36672e+02 4.02204e+02 DD load balancing is limited by minimum cell size in dimension X DD step 88799 vol min/aver 0.807! load imb.: force 116.8% Step Time Lambda 88800 44.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.12208e+02 4.78088e+02 1.61937e+01 1.10695e+02 7.65390e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20561e+02 -9.97941e+03 -9.30544e+01 -7.83229e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.34141e+03 1.61261e+03 -7.72880e+03 3.36721e+02 9.41838e+01 DD load balancing is limited by minimum cell size in dimension X DD step 88899 vol min/aver 0.807! load imb.: force 117.6% Step Time Lambda 88900 44.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.05788e+02 4.54219e+02 1.85243e+01 1.58610e+02 7.86462e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32463e+02 -9.96924e+03 -9.37519e+01 -8.23203e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33794e+03 1.61437e+03 -7.72357e+03 3.37088e+02 3.82007e+01 DD load balancing is limited by minimum cell size in dimension X DD step 88999 vol min/aver 0.807! load imb.: force 98.0% Step Time Lambda 89000 44.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.90418e+02 5.31876e+02 2.29999e+01 1.54634e+02 1.08068e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21625e+02 -1.00020e+04 -9.30481e+01 -8.13345e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27874e+03 1.55444e+03 -7.72429e+03 3.24575e+02 -8.13233e+01 DD load balancing is limited by minimum cell size in dimension X DD step 89099 vol min/aver 0.807! load imb.: force 98.5% Step Time Lambda 89100 44.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.79891e+02 4.87202e+02 7.27312e+00 1.22374e+02 8.52965e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28286e+02 -9.98113e+03 -9.28661e+01 -7.99984e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26366e+03 1.53505e+03 -7.72861e+03 3.20526e+02 2.17408e+02 DD load balancing is limited by minimum cell size in dimension X DD step 89199 vol min/aver 0.807! load imb.: force 98.1% Step Time Lambda 89200 44.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.25934e+02 4.56239e+02 2.55761e+01 1.03481e+02 7.52704e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27576e+02 -9.99285e+03 -9.34454e+01 -8.02770e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27499e+03 1.55056e+03 -7.72443e+03 3.23765e+02 -4.30421e+02 DD load balancing is limited by minimum cell size in dimension X DD step 89299 vol min/aver 0.807! load imb.: force 96.4% Step Time Lambda 89300 44.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.50500e+02 4.50006e+02 1.31414e+01 1.28198e+02 1.01910e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.49089e+02 -1.00099e+04 -9.19909e+01 -8.69094e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.37818e+03 1.64322e+03 -7.73497e+03 3.43112e+02 3.35224e+02 DD load balancing is limited by minimum cell size in dimension X DD step 89399 vol min/aver 0.807! load imb.: force 96.2% Step Time Lambda 89400 44.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.29628e+02 5.38667e+02 2.63254e+01 1.42558e+02 8.36879e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 3.94474e+02 -1.00397e+04 -9.10617e+01 -7.87297e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30270e+03 1.56778e+03 -7.73492e+03 3.27360e+02 8.65971e+00 DD load balancing is limited by minimum cell size in dimension X DD step 89499 vol min/aver 0.807! load imb.: force 118.0% Step Time Lambda 89500 44.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.40242e+02 5.59005e+02 2.66413e+01 1.28828e+02 1.14736e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.52331e+02 -1.00125e+04 -9.06082e+01 -8.71614e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.35294e+03 1.62380e+03 -7.72914e+03 3.39057e+02 2.74342e+02 DD load balancing is limited by minimum cell size in dimension X DD step 89599 vol min/aver 0.807! load imb.: force 117.5% Step Time Lambda 89600 44.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.35974e+02 4.81358e+02 8.69261e+00 1.26773e+02 7.04392e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.05349e+02 -1.00135e+04 -9.10634e+01 -7.85750e+02 1.57133e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26013e+03 1.52520e+03 -7.73493e+03 3.18470e+02 -2.94660e+02 DD load balancing is limited by minimum cell size in dimension X DD step 89699 vol min/aver 0.807! load imb.: force 118.2% Step Time Lambda 89700 44.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.10790e+02 4.63605e+02 1.33304e+01 1.09158e+02 6.73926e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27626e+02 -1.00091e+04 -9.23547e+01 -7.98483e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.40807e+03 1.66956e+03 -7.73851e+03 3.48612e+02 -1.08355e+02 DD load balancing is limited by minimum cell size in dimension X DD step 89799 vol min/aver 0.807! load imb.: force 87.5% Step Time Lambda 89800 44.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.34242e+02 4.28977e+02 1.34978e+01 1.03539e+02 9.57230e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21207e+02 -9.98468e+03 -9.21843e+01 -8.12837e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.39251e+03 1.64309e+03 -7.74943e+03 3.43085e+02 2.97154e+02 DD load balancing is limited by minimum cell size in dimension X DD step 89899 vol min/aver 0.807! load imb.: force 105.9% Step Time Lambda 89900 44.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.97873e+02 5.86220e+02 3.38851e+01 1.06340e+02 7.92644e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23904e+02 -1.00104e+04 -9.23821e+01 -7.81635e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.35693e+03 1.60501e+03 -7.75191e+03 3.35135e+02 4.99588e+01 DD load balancing is limited by minimum cell size in dimension X DD step 89999 vol min/aver 0.807! load imb.: force 106.9% Step Time Lambda 90000 45.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.17357e+02 5.36198e+02 5.35454e+01 7.90135e+01 1.51499e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20543e+02 -9.98248e+03 -9.37833e+01 -7.96400e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21451e+03 1.46767e+03 -7.74684e+03 3.06456e+02 5.01286e+01 DD load balancing is limited by minimum cell size in dimension X DD step 90099 vol min/aver 0.807! load imb.: force 105.2% Step Time Lambda 90100 45.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.21990e+02 4.57815e+02 2.37953e+01 1.55412e+02 9.59541e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19713e+02 -9.97712e+03 -9.24180e+01 -8.12962e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30782e+03 1.54101e+03 -7.76681e+03 3.21770e+02 -1.75929e+02 DD load balancing is limited by minimum cell size in dimension X DD step 90199 vol min/aver 0.807! load imb.: force 104.6% Step Time Lambda 90200 45.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.45064e+02 5.06219e+02 1.70116e+01 1.50611e+02 9.32180e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23459e+02 -1.00139e+04 -9.14655e+01 -8.10650e+02 3.97242e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27650e+03 1.50897e+03 -7.76752e+03 3.15081e+02 -5.94524e+01 DD load balancing is limited by minimum cell size in dimension X DD step 90299 vol min/aver 0.807! load imb.: force 116.5% Step Time Lambda 90300 45.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.17753e+02 4.96514e+02 1.51934e+01 1.66943e+02 7.14138e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17103e+02 -1.00251e+04 -9.11146e+01 -7.98377e+02 1.03881e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22864e+03 1.52631e+03 -7.70233e+03 3.18702e+02 -4.54593e+02 DD load balancing is limited by minimum cell size in dimension X DD step 90399 vol min/aver 0.807! load imb.: force 118.6% Step Time Lambda 90400 45.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.04740e+02 4.73541e+02 2.28433e+01 1.10026e+02 9.77055e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25515e+02 -9.99233e+03 -9.12698e+01 -8.23965e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27320e+03 1.56562e+03 -7.70758e+03 3.26908e+02 -1.33503e+02 DD load balancing is limited by minimum cell size in dimension X DD step 90499 vol min/aver 0.807! load imb.: force 118.4% Step Time Lambda 90500 45.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.89982e+02 5.14193e+02 2.91271e+01 1.18486e+02 9.11600e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21718e+02 -9.98490e+03 -9.14538e+01 -8.05149e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21684e+03 1.50452e+03 -7.71232e+03 3.14151e+02 8.20375e+01 DD load balancing is limited by minimum cell size in dimension X DD step 90599 vol min/aver 0.807! load imb.: force 119.5% Step Time Lambda 90600 45.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.72659e+02 5.87421e+02 2.19189e+01 1.10299e+02 1.04318e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44103e+02 -9.96400e+03 -9.16736e+01 -8.31084e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14603e+03 1.43059e+03 -7.71544e+03 2.98714e+02 5.93189e+02 DD load balancing is limited by minimum cell size in dimension X DD step 90699 vol min/aver 0.807! load imb.: force 118.9% Step Time Lambda 90700 45.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.47206e+02 6.15029e+02 3.58463e+01 1.54697e+02 8.99740e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24075e+02 -9.95369e+03 -9.39103e+01 -7.94835e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17560e+03 1.46136e+03 -7.71424e+03 3.05140e+02 4.34946e+00 DD load balancing is limited by minimum cell size in dimension X DD step 90799 vol min/aver 0.807! load imb.: force 98.4% Step Time Lambda 90800 45.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.81852e+02 6.43250e+02 1.14573e+01 1.22992e+02 7.90505e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39381e+02 -9.98561e+03 -9.34445e+01 -8.27469e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22854e+03 1.52442e+03 -7.70412e+03 3.18306e+02 5.64179e+02 DD load balancing is limited by minimum cell size in dimension X DD step 90899 vol min/aver 0.807! load imb.: force 118.1% Step Time Lambda 90900 45.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.79429e+02 5.54463e+02 1.34310e+01 1.18826e+02 1.43784e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39216e+02 -9.93595e+03 -9.25525e+01 -8.13694e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19305e+03 1.49426e+03 -7.69879e+03 3.12008e+02 3.10654e+02 DD load balancing is limited by minimum cell size in dimension X DD step 90999 vol min/aver 0.807! load imb.: force 97.4% Step Time Lambda 91000 45.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.92191e+02 4.23691e+02 1.29893e+01 1.01472e+02 5.29782e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15772e+02 -9.99207e+03 -9.24600e+01 -8.00492e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.48593e+03 1.78376e+03 -7.70216e+03 3.72458e+02 2.61073e+02 DD load balancing is limited by minimum cell size in dimension X DD step 91099 vol min/aver 0.807! load imb.: force 117.6% Step Time Lambda 91100 45.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.67747e+02 5.72025e+02 1.26731e+01 1.02431e+02 1.57352e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40950e+02 -9.93927e+03 -9.09373e+01 -8.49177e+02 1.54525e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22466e+03 1.54302e+03 -7.68164e+03 3.22190e+02 4.13435e+02 DD load balancing is limited by minimum cell size in dimension X DD step 91199 vol min/aver 0.807! load imb.: force 117.6% Step Time Lambda 91200 45.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.84519e+02 4.78420e+02 2.23140e+01 1.42026e+02 5.89933e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21041e+02 -9.95845e+03 -9.18109e+01 -8.12881e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25583e+03 1.57518e+03 -7.68065e+03 3.28905e+02 -2.54263e+02 DD load balancing is limited by minimum cell size in dimension X DD step 91299 vol min/aver 0.807! load imb.: force 115.2% Step Time Lambda 91300 45.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.14409e+02 4.62927e+02 1.82809e+01 1.26530e+02 1.41989e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39347e+02 -9.87280e+03 -9.02905e+01 -8.41073e+02 2.04692e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19864e+03 1.52362e+03 -7.67502e+03 3.18140e+02 7.77346e+02 DD load balancing is limited by minimum cell size in dimension X DD step 91399 vol min/aver 0.807! load imb.: force 96.7% Step Time Lambda 91400 45.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53766e+02 4.92512e+02 1.32418e+01 1.04667e+02 9.44194e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25675e+02 -9.95426e+03 -9.16848e+01 -8.21106e+02 1.55326e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.28122e+03 1.60960e+03 -7.67161e+03 3.36093e+02 -4.17746e+01 DD load balancing is limited by minimum cell size in dimension X DD step 91499 vol min/aver 0.807! load imb.: force 98.8% Step Time Lambda 91500 45.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.66272e+02 4.51994e+02 2.87811e+01 1.11534e+02 1.06585e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22649e+02 -9.94312e+03 -9.38928e+01 -7.86913e+02 -2.61878e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23637e+03 1.56522e+03 -7.67114e+03 3.26827e+02 9.11303e+01 DD load balancing is limited by minimum cell size in dimension X DD step 91599 vol min/aver 0.807! load imb.: force 99.3% Step Time Lambda 91600 45.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.90105e+02 4.97733e+02 2.53070e+01 1.38712e+02 1.00800e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19101e+02 -9.99348e+03 -9.44362e+01 -7.76659e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.29282e+03 1.62799e+03 -7.66483e+03 3.39931e+02 7.39209e+01 DD load balancing is limited by minimum cell size in dimension X DD step 91699 vol min/aver 0.807! load imb.: force 98.8% Step Time Lambda 91700 45.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.43617e+02 6.61111e+02 1.24475e+01 9.79662e+01 1.37465e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32021e+02 -9.94587e+03 -9.32618e+01 -8.21506e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17601e+03 1.50973e+03 -7.66628e+03 3.15238e+02 4.62060e+02 DD load balancing is limited by minimum cell size in dimension X DD step 91799 vol min/aver 0.807! load imb.: force 120.9% Step Time Lambda 91800 45.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.77665e+02 4.95142e+02 4.09612e+01 1.22817e+02 1.00220e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37174e+02 -9.97074e+03 -9.32629e+01 -8.19549e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30957e+03 1.62533e+03 -7.68424e+03 3.39377e+02 4.71860e+02 DD load balancing is limited by minimum cell size in dimension X DD step 91899 vol min/aver 0.807! load imb.: force 116.2% Step Time Lambda 91900 45.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.91592e+02 5.30222e+02 2.84250e+01 1.22846e+02 8.57971e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08030e+02 -9.95892e+03 -9.53589e+01 -7.97112e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.28447e+03 1.60297e+03 -7.68150e+03 3.34709e+02 -1.52405e+02 DD load balancing is limited by minimum cell size in dimension X DD step 91999 vol min/aver 0.807! load imb.: force 102.7% Step Time Lambda 92000 46.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.38095e+02 5.59944e+02 1.10467e+01 1.32559e+02 1.12711e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.44625e+02 -9.96723e+03 -9.46799e+01 -8.48151e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21107e+03 1.52484e+03 -7.68624e+03 3.18394e+02 -1.45472e+02 DD load balancing is limited by minimum cell size in dimension X DD step 92099 vol min/aver 0.807! load imb.: force 100.4% Step Time Lambda 92100 46.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.43353e+02 4.20613e+02 1.14411e+01 1.16420e+02 5.54338e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20856e+02 -9.93827e+03 -9.38350e+01 -8.00866e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.36485e+03 1.67237e+03 -7.69248e+03 3.49199e+02 -3.71580e+01 DD load balancing is limited by minimum cell size in dimension X DD step 92199 vol min/aver 0.807! load imb.: force 122.1% Step Time Lambda 92200 46.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.36139e+02 5.99921e+02 1.57350e+01 1.25608e+02 9.16577e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18861e+02 -9.93721e+03 -9.32567e+01 -7.95584e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.13812e+03 1.44693e+03 -7.69120e+03 3.02126e+02 4.46167e+02 DD load balancing is limited by minimum cell size in dimension X DD step 92299 vol min/aver 0.807! load imb.: force 102.9% Step Time Lambda 92300 46.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.77972e+02 5.04923e+02 8.67470e+00 1.00161e+02 1.25201e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.56584e+02 -9.95314e+03 -9.32163e+01 -8.32112e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30495e+03 1.61824e+03 -7.68671e+03 3.37896e+02 3.36926e+02 DD load balancing is limited by minimum cell size in dimension X DD step 92399 vol min/aver 0.807! load imb.: force 102.4% Step Time Lambda 92400 46.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.12907e+02 5.44227e+02 1.21842e+01 1.05521e+02 7.17307e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08159e+02 -9.96672e+03 -9.25030e+01 -7.71155e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27565e+03 1.58085e+03 -7.69480e+03 3.30089e+02 1.54618e+02 DD load balancing is limited by minimum cell size in dimension X DD step 92499 vol min/aver 0.807! load imb.: force 101.7% Step Time Lambda 92500 46.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.30888e+02 4.09818e+02 1.45410e+01 1.13765e+02 1.40657e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47779e+02 -9.96103e+03 -9.23638e+01 -8.38431e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33437e+03 1.62889e+03 -7.70548e+03 3.40121e+02 3.75061e+02 DD load balancing is limited by minimum cell size in dimension X DD step 92599 vol min/aver 0.807! load imb.: force 100.1% Step Time Lambda 92600 46.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.83515e+02 4.11579e+02 1.98024e+01 1.03133e+02 1.04017e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04721e+02 -1.00020e+04 -9.28778e+01 -7.89012e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.45714e+03 1.74607e+03 -7.71107e+03 3.64589e+02 3.30571e+02 DD load balancing is limited by minimum cell size in dimension X DD step 92699 vol min/aver 0.807! load imb.: force 99.7% Step Time Lambda 92700 46.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.18899e+02 5.84424e+02 2.78014e+01 9.69106e+01 8.89703e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12784e+02 -9.96716e+03 -9.33438e+01 -7.84462e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21517e+03 1.48672e+03 -7.72845e+03 3.10434e+02 -2.02555e+01 DD load balancing is limited by minimum cell size in dimension X DD step 92799 vol min/aver 0.807! load imb.: force 102.2% Step Time Lambda 92800 46.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.17191e+02 6.43471e+02 2.92004e+01 1.09337e+02 9.33082e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.46446e+02 -9.95760e+03 -9.23736e+01 -8.24929e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23595e+03 1.50877e+03 -7.72718e+03 3.15038e+02 2.63918e+02 DD load balancing is limited by minimum cell size in dimension X DD step 92899 vol min/aver 0.807! load imb.: force 101.1% Step Time Lambda 92900 46.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.11511e+02 5.52460e+02 8.62533e+00 1.01693e+02 9.93170e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.29852e+02 -9.97737e+03 -9.35639e+01 -8.03951e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27143e+03 1.54955e+03 -7.72188e+03 3.23555e+02 2.08523e+02 DD load balancing is limited by minimum cell size in dimension X DD step 92999 vol min/aver 0.807! load imb.: force 102.2% Step Time Lambda 93000 46.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.96717e+02 4.85711e+02 2.40342e+01 9.22824e+01 8.75639e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17241e+02 -9.97442e+03 -9.27075e+01 -8.08818e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.37239e+03 1.65235e+03 -7.72004e+03 3.45020e+02 4.11060e+02 DD load balancing is limited by minimum cell size in dimension X DD step 93099 vol min/aver 0.807! load imb.: force 100.3% Step Time Lambda 93100 46.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.00625e+02 5.01713e+02 2.65520e+01 1.52720e+02 8.24392e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.25501e+02 -9.94336e+03 -9.20902e+01 -7.96900e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14280e+03 1.42447e+03 -7.71833e+03 2.97436e+02 3.81744e+02 DD load balancing is limited by minimum cell size in dimension X DD step 93199 vol min/aver 0.807! load imb.: force 100.6% Step Time Lambda 93200 46.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.32360e+02 5.19409e+02 1.51168e+01 9.19568e+01 1.11134e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.28793e+02 -9.97473e+03 -9.28185e+01 -8.01194e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26997e+03 1.54183e+03 -7.72814e+03 3.21941e+02 8.57951e+01 DD load balancing is limited by minimum cell size in dimension X DD step 93299 vol min/aver 0.807! load imb.: force 119.3% Step Time Lambda 93300 46.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.31644e+02 5.80668e+02 4.33731e+01 1.41401e+02 7.40348e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47233e+02 -9.97104e+03 -9.23364e+01 -7.97908e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24293e+03 1.51006e+03 -7.73287e+03 3.15308e+02 -3.24899e+02 DD load balancing is limited by minimum cell size in dimension X DD step 93399 vol min/aver 0.807! load imb.: force 116.0% Step Time Lambda 93400 46.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.17810e+02 3.55074e+02 1.73046e+01 1.04569e+02 9.32111e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18958e+02 -9.96335e+03 -9.28631e+01 -7.83754e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.53304e+03 1.79497e+03 -7.73807e+03 3.74799e+02 2.59651e+02 DD load balancing is limited by minimum cell size in dimension X DD step 93499 vol min/aver 0.807! load imb.: force 115.7% Step Time Lambda 93500 46.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.86897e+02 6.03721e+02 3.78512e+01 1.46403e+02 8.06359e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30877e+02 -1.00049e+04 -9.26431e+01 -8.05769e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.31690e+03 1.57623e+03 -7.74067e+03 3.29126e+02 -2.09397e+02 DD load balancing is limited by minimum cell size in dimension X DD step 93599 vol min/aver 0.807! load imb.: force 118.6% Step Time Lambda 93600 46.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.99838e+02 5.69742e+02 7.98076e+00 8.79929e+01 1.14817e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.08604e+02 -9.97556e+03 -9.43695e+01 -8.01620e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.28258e+03 1.53432e+03 -7.74826e+03 3.20373e+02 -3.01009e+02 DD load balancing is limited by minimum cell size in dimension X DD step 93699 vol min/aver 0.807! load imb.: force 117.6% Step Time Lambda 93700 46.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.67397e+02 4.93647e+02 1.00424e+01 8.98642e+01 9.03141e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47704e+02 -9.97795e+03 -9.52995e+01 -8.27658e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.40194e+03 1.67309e+03 -7.72885e+03 3.49349e+02 -1.11398e+01 DD load balancing is limited by minimum cell size in dimension X DD step 93799 vol min/aver 0.807! load imb.: force 115.8% Step Time Lambda 93800 46.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.78684e+02 4.66287e+02 3.92831e+01 1.44601e+02 6.99790e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07463e+02 -9.94481e+03 -9.33028e+01 -7.76939e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30876e+03 1.57216e+03 -7.73660e+03 3.28275e+02 5.50245e+02 DD load balancing is limited by minimum cell size in dimension X DD step 93899 vol min/aver 0.807! load imb.: force 114.5% Step Time Lambda 93900 46.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.14536e+02 5.34381e+02 9.48006e+00 1.16575e+02 1.28786e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.46847e+02 -9.96051e+03 -9.24126e+01 -8.12247e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21456e+03 1.48584e+03 -7.72872e+03 3.10251e+02 -3.59281e+02 DD load balancing is limited by minimum cell size in dimension X DD step 93999 vol min/aver 0.807! load imb.: force 114.0% Step Time Lambda 94000 47.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.71712e+02 4.93163e+02 2.10756e+01 1.47757e+02 1.15743e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.15060e+02 -9.94875e+03 -9.18461e+01 -7.74087e+02 2.05954e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24812e+03 1.53093e+03 -7.71719e+03 3.19665e+02 5.71223e+01 DD load balancing is limited by minimum cell size in dimension X DD step 94099 vol min/aver 0.807! load imb.: force 112.0% Step Time Lambda 94100 47.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.14881e+02 4.26543e+02 3.42501e+01 1.37302e+02 9.45676e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31435e+02 -9.93992e+03 -9.31165e+01 -7.96482e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.29054e+03 1.57305e+03 -7.71749e+03 3.28461e+02 5.66691e+02 DD load balancing is limited by minimum cell size in dimension X DD step 94199 vol min/aver 0.807! load imb.: force 94.4% Step Time Lambda 94200 47.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.31719e+02 5.95909e+02 2.32092e+01 9.41082e+01 8.16201e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17745e+02 -9.97101e+03 -9.27234e+01 -7.77015e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.29644e+03 1.57929e+03 -7.71715e+03 3.29764e+02 -1.63823e+02 DD load balancing is limited by minimum cell size in dimension X DD step 94299 vol min/aver 0.807! load imb.: force 117.7% Step Time Lambda 94300 47.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.60537e+02 5.55320e+02 1.22935e+01 1.11857e+02 1.10801e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36516e+02 -9.96688e+03 -9.33171e+01 -8.22320e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19519e+03 1.47257e+03 -7.72262e+03 3.07479e+02 1.30455e+02 DD load balancing is limited by minimum cell size in dimension X DD step 94399 vol min/aver 0.807! load imb.: force 95.3% Step Time Lambda 94400 47.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.39317e+02 5.17534e+02 2.14230e+01 1.04367e+02 1.10344e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07659e+02 -9.88449e+03 -9.35964e+01 -7.95611e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27306e+03 1.54960e+03 -7.72346e+03 3.23564e+02 2.73291e+02 DD load balancing is limited by minimum cell size in dimension X DD step 94499 vol min/aver 0.807! load imb.: force 119.4% Step Time Lambda 94500 47.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.39851e+02 5.36396e+02 1.78970e+01 1.12391e+02 1.20925e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07240e+02 -9.87122e+03 -9.16920e+01 -7.85338e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21355e+03 1.48491e+03 -7.72864e+03 3.10057e+02 3.79183e+02 DD load balancing is limited by minimum cell size in dimension X DD step 94599 vol min/aver 0.806! load imb.: force 99.2% Step Time Lambda 94600 47.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.79928e+02 5.12375e+02 1.27863e+01 9.47148e+01 1.09052e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32200e+02 -9.90603e+03 -9.08473e+01 -7.97708e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.35353e+03 1.62659e+03 -7.72694e+03 3.39639e+02 6.56641e+02 DD load balancing is limited by minimum cell size in dimension X DD step 94699 vol min/aver 0.806! load imb.: force 100.7% Step Time Lambda 94700 47.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.61832e+02 5.98301e+02 4.68714e+01 9.21435e+01 1.15053e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.21546e+02 -9.95341e+03 -9.17328e+01 -7.79414e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18881e+03 1.45572e+03 -7.73310e+03 3.03961e+02 -5.97369e+01 DD load balancing is limited by minimum cell size in dimension X DD step 94799 vol min/aver 0.806! load imb.: force 95.9% Step Time Lambda 94800 47.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.82036e+02 5.73403e+02 2.45944e+01 1.11715e+02 8.43505e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32149e+02 -9.98400e+03 -9.05920e+01 -8.05180e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27153e+03 1.53402e+03 -7.73751e+03 3.20311e+02 2.80210e+02 DD load balancing is limited by minimum cell size in dimension X DD step 94899 vol min/aver 0.806! load imb.: force 95.9% Step Time Lambda 94900 47.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.94259e+02 4.61593e+02 6.56401e+00 8.47068e+01 8.68761e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27673e+02 -9.95967e+03 -9.08689e+01 -8.05743e+02 -1.38027e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.39599e+03 1.65097e+03 -7.74502e+03 3.44731e+02 -4.12771e+02 DD load balancing is limited by minimum cell size in dimension X DD step 94999 vol min/aver 0.806! load imb.: force 97.5% Step Time Lambda 95000 47.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.60085e+02 4.65492e+02 1.10282e+01 1.22129e+02 9.43336e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10600e+02 -9.91262e+03 -9.16537e+01 -8.04875e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.34549e+03 1.59499e+03 -7.75050e+03 3.33041e+02 6.64121e+02 DD load balancing is limited by minimum cell size in dimension X DD step 95099 vol min/aver 0.806! load imb.: force 102.8% Step Time Lambda 95100 47.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.29461e+02 5.29251e+02 1.16597e+01 1.34441e+02 1.13585e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.43509e+02 -9.89717e+03 -9.20127e+01 -8.39905e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.26718e+03 1.51414e+03 -7.75304e+03 3.16161e+02 2.88337e+01 DD load balancing is limited by minimum cell size in dimension X DD step 95199 vol min/aver 0.806! load imb.: force 96.7% Step Time Lambda 95200 47.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.33998e+02 5.11803e+02 1.13034e+01 1.10150e+02 8.70630e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40121e+02 -9.95865e+03 -9.28693e+01 -8.18954e+02 3.09517e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27294e+03 1.52178e+03 -7.75115e+03 3.17756e+02 1.25648e+01 DD load balancing is limited by minimum cell size in dimension X DD step 95299 vol min/aver 0.806! load imb.: force 99.2% Step Time Lambda 95300 47.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.65694e+02 4.96610e+02 9.82018e+00 9.00171e+01 1.07895e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39867e+02 -9.92850e+03 -9.25299e+01 -8.14064e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.32519e+03 1.58246e+03 -7.74273e+03 3.30426e+02 5.73673e+02 DD load balancing is limited by minimum cell size in dimension X DD step 95399 vol min/aver 0.806! load imb.: force 98.9% Step Time Lambda 95400 47.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.19341e+02 5.91906e+02 2.37324e+01 9.78839e+01 8.61346e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17013e+02 -9.93581e+03 -9.31504e+01 -7.95272e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18822e+03 1.44484e+03 -7.74337e+03 3.01691e+02 -1.30268e+02 DD load balancing is limited by minimum cell size in dimension X DD step 95499 vol min/aver 0.806! load imb.: force 99.7% Step Time Lambda 95500 47.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.20777e+02 5.67282e+02 2.54756e+01 8.65632e+01 7.15877e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.40345e+02 -9.95222e+03 -9.25213e+01 -7.98516e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33123e+03 1.59762e+03 -7.73361e+03 3.33592e+02 2.74409e+02 DD load balancing is limited by minimum cell size in dimension X DD step 95599 vol min/aver 0.806! load imb.: force 118.4% Step Time Lambda 95600 47.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.32340e+02 4.64736e+02 8.50329e+00 8.68131e+01 1.01526e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22141e+02 -9.94462e+03 -9.20121e+01 -8.00136e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.42071e+03 1.70162e+03 -7.71910e+03 3.55306e+02 2.45824e+02 DD load balancing is limited by minimum cell size in dimension X DD step 95699 vol min/aver 0.806! load imb.: force 104.0% Step Time Lambda 95700 47.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.95444e+02 5.73820e+02 1.97930e+01 1.04021e+02 7.29807e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.12894e+02 -9.93779e+03 -9.13424e+01 -7.92387e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24257e+03 1.51910e+03 -7.72347e+03 3.17195e+02 2.47448e+01 DD load balancing is limited by minimum cell size in dimension X DD step 95799 vol min/aver 0.806! load imb.: force 118.4% Step Time Lambda 95800 47.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.39705e+02 5.93293e+02 2.40796e+01 9.83271e+01 1.20092e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26477e+02 -9.92788e+03 -9.11051e+01 -8.17434e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23445e+03 1.52304e+03 -7.71140e+03 3.18019e+02 -3.33938e+01 DD load balancing is limited by minimum cell size in dimension X DD step 95899 vol min/aver 0.806! load imb.: force 98.1% Step Time Lambda 95900 47.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.18216e+02 5.43404e+02 8.18065e+00 6.84735e+01 6.08084e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14288e+02 -9.93619e+03 -9.08994e+01 -7.92874e+02 -3.50922e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.30695e+03 1.59686e+03 -7.71008e+03 3.33433e+02 1.10795e+02 DD load balancing is limited by minimum cell size in dimension X DD step 95999 vol min/aver 0.806! load imb.: force 98.9% Step Time Lambda 96000 48.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.51399e+02 5.23683e+02 5.07023e+01 1.44786e+02 1.02492e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22258e+02 -9.91162e+03 -9.12014e+01 -8.23087e+02 2.22197e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23057e+03 1.51875e+03 -7.71182e+03 3.17123e+02 -2.22982e+02 DD load balancing is limited by minimum cell size in dimension X DD step 96099 vol min/aver 0.806! load imb.: force 96.4% Step Time Lambda 96100 48.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.69382e+02 5.25735e+02 1.11463e+01 8.34321e+01 6.17306e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17389e+02 -9.91153e+03 -9.10780e+01 -7.93704e+02 2.65059e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.32484e+03 1.64909e+03 -7.67575e+03 3.44338e+02 -1.98032e+02 DD load balancing is limited by minimum cell size in dimension X DD step 96199 vol min/aver 0.806! load imb.: force 121.5% Step Time Lambda 96200 48.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.67965e+02 4.82578e+02 1.99985e+01 8.17061e+01 9.53477e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.39408e+02 -9.91264e+03 -9.07977e+01 -8.31495e+02 -8.49087e-01 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.34878e+03 1.69103e+03 -7.65775e+03 3.53095e+02 5.03375e+02 DD load balancing is limited by minimum cell size in dimension X DD step 96299 vol min/aver 0.806! load imb.: force 98.5% Step Time Lambda 96300 48.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.33768e+02 5.37690e+02 1.57875e+01 9.65494e+01 9.48823e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.30749e+02 -9.94554e+03 -9.02332e+01 -8.13366e+02 6.46374e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23325e+03 1.59849e+03 -7.63476e+03 3.33773e+02 3.08796e+02 DD load balancing is limited by minimum cell size in dimension X DD step 96399 vol min/aver 0.806! load imb.: force 118.2% Step Time Lambda 96400 48.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.97911e+02 7.00244e+02 3.18389e+01 1.12167e+02 1.23228e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.23252e+02 -9.94908e+03 -9.12264e+01 -8.11455e+02 1.18508e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96193e+03 1.36529e+03 -7.59665e+03 2.85078e+02 1.74736e+02 DD load balancing is limited by minimum cell size in dimension X DD step 96499 vol min/aver 0.806! load imb.: force 98.4% Step Time Lambda 96500 48.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.21361e+02 4.31501e+02 1.84536e+01 9.89940e+01 9.91711e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17187e+02 -9.92624e+03 -9.16994e+01 -7.93146e+02 -1.82554e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22624e+03 1.62826e+03 -7.59798e+03 3.39988e+02 -1.47245e+02 DD load balancing is limited by minimum cell size in dimension X DD step 96599 vol min/aver 0.806! load imb.: force 93.8% Step Time Lambda 96600 48.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.56944e+02 6.77339e+02 2.90548e+01 9.10469e+01 6.96408e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.32248e+02 -9.93635e+03 -9.18194e+01 -8.11214e+02 -1.61124e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08472e+03 1.48659e+03 -7.59813e+03 3.10408e+02 2.11866e+02 DD load balancing is limited by minimum cell size in dimension X DD step 96699 vol min/aver 0.806! load imb.: force 97.2% Step Time Lambda 96700 48.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.99168e+02 5.02201e+02 2.60821e+01 1.21871e+02 6.69070e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22852e+02 -9.94372e+03 -9.04233e+01 -7.96191e+02 4.58647e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.08666e+03 1.65301e+03 -7.43366e+03 3.45156e+02 -1.03027e+03 DD load balancing is limited by minimum cell size in dimension X DD step 96799 vol min/aver 0.806! load imb.: force 100.4% Step Time Lambda 96800 48.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.63230e+02 6.08208e+02 2.44440e+01 1.05763e+02 1.03231e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.49654e+02 -9.99412e+03 -9.08002e+01 -8.31558e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.96195e+03 1.62672e+03 -7.33523e+03 3.39666e+02 9.98190e+01 DD load balancing is limited by minimum cell size in dimension X DD step 96899 vol min/aver 0.806! load imb.: force 88.4% Step Time Lambda 96900 48.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.07729e+02 5.51957e+02 4.52452e+01 1.21413e+02 1.02209e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.50082e+02 -9.95893e+03 -9.06150e+01 -8.32721e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10363e+03 1.74139e+03 -7.36224e+03 3.63611e+02 3.87046e+02 DD load balancing is limited by minimum cell size in dimension X DD step 96999 vol min/aver 0.806! load imb.: force 88.6% Step Time Lambda 97000 48.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.94276e+02 5.78150e+02 3.95406e+01 1.29030e+02 8.14303e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19329e+02 -9.96667e+03 -8.84920e+01 -7.99417e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.11282e+03 1.72303e+03 -7.38979e+03 3.59778e+02 -8.68811e+01 DD load balancing is limited by minimum cell size in dimension X DD step 97099 vol min/aver 0.806! load imb.: force 107.7% Step Time Lambda 97100 48.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.17130e+02 4.94169e+02 1.25125e+01 8.40041e+01 9.50517e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.51790e+02 -9.94660e+03 -8.73425e+01 -8.22409e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.20170e+03 1.77372e+03 -7.42798e+03 3.70361e+02 2.30646e+00 DD load balancing is limited by minimum cell size in dimension X DD step 97199 vol min/aver 0.806! load imb.: force 121.1% Step Time Lambda 97200 48.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.04941e+02 5.15218e+02 3.74380e+01 1.12285e+02 1.13476e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17753e+02 -9.90368e+03 -8.97323e+01 -7.87887e+02 2.08619e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17811e+03 1.69314e+03 -7.48497e+03 3.53535e+02 4.32112e+02 DD load balancing is limited by minimum cell size in dimension X DD step 97299 vol min/aver 0.806! load imb.: force 117.6% Step Time Lambda 97300 48.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.72333e+02 5.63954e+02 2.52790e+01 1.52546e+02 8.23594e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.04687e+02 -9.93044e+03 -9.16698e+01 -7.73777e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19473e+03 1.68885e+03 -7.50588e+03 3.52640e+02 1.83902e+02 DD load balancing is limited by minimum cell size in dimension X DD step 97399 vol min/aver 0.806! load imb.: force 105.1% Step Time Lambda 97400 48.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.34712e+02 5.62450e+02 1.88394e+01 8.58517e+01 1.06231e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.27420e+02 -9.95994e+03 -9.33402e+01 -8.29136e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.34691e+03 1.81767e+03 -7.52924e+03 3.79539e+02 1.76668e+02 DD load balancing is limited by minimum cell size in dimension X DD step 97499 vol min/aver 0.806! load imb.: force 104.2% Step Time Lambda 97500 48.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.11124e+02 5.98597e+02 3.11808e+01 1.27747e+02 9.86151e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.56919e+02 -9.95050e+03 -9.26487e+01 -8.53080e+02 4.60613e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16744e+03 1.61160e+03 -7.55584e+03 3.36509e+02 3.78641e+02 DD load balancing is limited by minimum cell size in dimension X DD step 97599 vol min/aver 0.806! load imb.: force 86.6% Step Time Lambda 97600 48.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.05491e+02 6.41134e+02 8.19372e+00 1.22805e+02 8.56832e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.26647e+02 -9.95228e+03 -9.23409e+01 -8.26471e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.18114e+03 1.59915e+03 -7.58199e+03 3.33910e+02 3.52561e+02 DD load balancing is limited by minimum cell size in dimension X DD step 97699 vol min/aver 0.806! load imb.: force 98.7% Step Time Lambda 97700 48.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.75978e+02 5.54178e+02 8.25498e+00 1.01912e+02 8.64077e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36929e+02 -9.89820e+03 -9.16953e+01 -8.49459e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.17569e+03 1.61858e+03 -7.55711e+03 3.37968e+02 -1.56729e+02 DD load balancing is limited by minimum cell size in dimension X DD step 97799 vol min/aver 0.806! load imb.: force 104.8% Step Time Lambda 97800 48.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.73176e+02 5.06641e+02 8.88813e+00 1.27524e+02 8.65510e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33835e+02 -9.95659e+03 -9.29242e+01 -8.31430e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24432e+03 1.68545e+03 -7.55887e+03 3.51931e+02 5.97218e+02 DD load balancing is limited by minimum cell size in dimension X DD step 97899 vol min/aver 0.806! load imb.: force 116.3% Step Time Lambda 97900 48.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.05785e+02 5.16880e+02 1.33479e+01 9.82719e+01 9.31535e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33431e+02 -9.96924e+03 -9.29163e+01 -8.20945e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22223e+03 1.64605e+03 -7.57618e+03 3.43704e+02 2.62010e+02 DD load balancing is limited by minimum cell size in dimension X DD step 97999 vol min/aver 0.806! load imb.: force 117.5% Step Time Lambda 98000 49.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.83394e+02 5.44874e+02 2.80762e+01 8.53534e+01 7.18875e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.18570e+02 -9.97670e+03 -9.21888e+01 -7.85795e+02 1.65970e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22087e+03 1.61536e+03 -7.60550e+03 3.37296e+02 -3.32917e+02 DD load balancing is limited by minimum cell size in dimension X DD step 98099 vol min/aver 0.806! load imb.: force 116.3% Step Time Lambda 98100 49.05000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.71973e+02 4.82791e+02 2.59038e+01 9.52330e+01 1.00756e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.36923e+02 -9.99521e+03 -9.19424e+01 -8.03853e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.27743e+03 1.65212e+03 -7.62531e+03 3.44970e+02 8.84351e+01 DD load balancing is limited by minimum cell size in dimension X DD step 98199 vol min/aver 0.806! load imb.: force 103.7% Step Time Lambda 98200 49.10000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.62542e+02 3.65717e+02 3.37383e+01 1.24731e+02 6.95047e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.06266e+02 -9.98104e+03 -9.13708e+01 -7.57609e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.36753e+03 1.72880e+03 -7.63873e+03 3.60982e+02 -6.60797e+02 DD load balancing is limited by minimum cell size in dimension X DD step 98299 vol min/aver 0.806! load imb.: force 107.9% Step Time Lambda 98300 49.15000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.49258e+02 5.46464e+02 2.03312e+01 1.01562e+02 1.27384e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.19111e+02 -9.95957e+03 -9.20578e+01 -7.66891e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25441e+03 1.63289e+03 -7.62152e+03 3.40956e+02 7.17855e+01 DD load balancing is limited by minimum cell size in dimension X DD step 98399 vol min/aver 0.806! load imb.: force 107.3% Step Time Lambda 98400 49.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.46856e+02 4.73814e+02 3.83968e+01 1.19701e+02 7.76014e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.33232e+02 -9.94200e+03 -9.25132e+01 -8.04963e+02 7.47725e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.24240e+03 1.61164e+03 -7.63076e+03 3.36518e+02 7.26330e+01 DD load balancing is limited by minimum cell size in dimension X DD step 98499 vol min/aver 0.806! load imb.: force 105.3% Step Time Lambda 98500 49.25000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.69487e+02 4.60354e+02 1.64988e+01 1.14621e+02 6.52080e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.11202e+02 -9.97313e+03 -9.33853e+01 -7.90308e+02 4.38633e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.51507e+03 1.87670e+03 -7.63837e+03 3.91864e+02 -1.66656e+02 DD load balancing is limited by minimum cell size in dimension X DD step 98599 vol min/aver 0.806! load imb.: force 117.8% Step Time Lambda 98600 49.30000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.35594e+02 4.67948e+02 1.31811e+01 1.41711e+02 8.46497e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.37869e+02 -9.96476e+03 -9.33438e+01 -8.44640e+02 -2.18283e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.52398e+03 1.87900e+03 -7.64497e+03 3.92345e+02 9.17063e+02 DD load balancing is limited by minimum cell size in dimension X DD step 98699 vol min/aver 0.806! load imb.: force 102.7% Step Time Lambda 98700 49.35000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.80836e+02 4.72945e+02 9.21807e+00 1.47370e+02 6.70423e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.31314e+02 -9.98143e+03 -9.39694e+01 -8.32239e+02 -1.01222e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.39992e+03 1.75284e+03 -7.64708e+03 3.66001e+02 -1.12035e+02 DD load balancing is limited by minimum cell size in dimension X DD step 98799 vol min/aver 0.806! load imb.: force 104.4% Step Time Lambda 98800 49.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.54678e+02 5.08272e+02 3.83627e+01 1.34792e+02 9.70198e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.54259e+02 -9.96400e+03 -9.33992e+01 -8.55003e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.22502e+03 1.57102e+03 -7.65399e+03 3.28038e+02 -2.45166e+02 DD load balancing is limited by minimum cell size in dimension X DD step 98899 vol min/aver 0.806! load imb.: force 103.8% Step Time Lambda 98900 49.45000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.07972e+02 4.85968e+02 2.49694e+01 1.14974e+02 6.76666e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.10974e+02 -9.96334e+03 -9.42272e+01 -7.91190e+02 1.98962e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.33424e+03 1.67351e+03 -7.66073e+03 3.49437e+02 2.32349e+02 DD load balancing is limited by minimum cell size in dimension X DD step 98999 vol min/aver 0.806! load imb.: force 103.7% Step Time Lambda 99000 49.50000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.47740e+02 4.81725e+02 2.19358e+01 1.35879e+02 7.69973e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.13235e+02 -9.96658e+03 -9.32237e+01 -7.81286e+02 1.47066e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.16211e+03 1.53571e+03 -7.62640e+03 3.20664e+02 -9.38090e+01 DD load balancing is limited by minimum cell size in dimension X DD step 99099 vol min/aver 0.806! load imb.: force 104.4% Step Time Lambda 99100 49.55000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.18625e+02 5.56928e+02 1.45987e+01 1.00919e+02 6.19617e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.09696e+02 -9.98553e+03 -9.38916e+01 -7.79485e+02 3.10150e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.29615e+03 1.65234e+03 -7.64381e+03 3.45017e+02 -1.63619e+02 DD load balancing is limited by minimum cell size in dimension X DD step 99199 vol min/aver 0.806! load imb.: force 114.9% Step Time Lambda 99200 49.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.55445e+02 4.91229e+02 5.29765e+01 1.43419e+02 9.52765e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.20725e+02 -9.99158e+03 -9.29251e+01 -8.09273e+02 7.13557e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.32757e+03 1.69446e+03 -7.63311e+03 3.53811e+02 1.37688e+02 DD load balancing is limited by minimum cell size in dimension X DD step 99299 vol min/aver 0.806! load imb.: force 116.4% Step Time Lambda 99300 49.65000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.55734e+02 5.52597e+02 3.80502e+01 1.67989e+02 1.08993e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24052e+02 -9.95221e+03 -9.30985e+01 -8.10602e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.10850e+03 1.48777e+03 -7.62073e+03 3.10654e+02 9.52933e+01 DD load balancing is limited by minimum cell size in dimension X DD step 99399 vol min/aver 0.806! load imb.: force 108.3% Step Time Lambda 99400 49.70000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.33521e+02 6.03293e+02 2.83858e+01 1.02906e+02 8.96912e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.38913e+02 -9.94779e+03 -9.19611e+01 -8.05245e+02 1.07217e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.14721e+03 1.54345e+03 -7.60376e+03 3.22281e+02 4.59032e+02 DD load balancing is limited by minimum cell size in dimension X DD step 99499 vol min/aver 0.806! load imb.: force 101.8% Step Time Lambda 99500 49.75000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.35667e+02 5.40150e+02 3.85297e+01 1.14285e+02 7.32401e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.14334e+02 -9.98567e+03 -9.20564e+01 -7.89535e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.25106e+03 1.64347e+03 -7.60758e+03 3.43166e+02 -2.47137e+02 DD load balancing is limited by minimum cell size in dimension X DD step 99599 vol min/aver 0.806! load imb.: force 101.1% Step Time Lambda 99600 49.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.29328e+02 4.90100e+02 2.69916e+01 1.29281e+02 1.09984e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.42664e+02 -9.99643e+03 -9.31398e+01 -8.34480e+02 4.48193e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.29121e+03 1.69782e+03 -7.59339e+03 3.54513e+02 4.07675e+02 DD load balancing is limited by minimum cell size in dimension X DD step 99699 vol min/aver 0.806! load imb.: force 116.6% Step Time Lambda 99700 49.85000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.23520e+02 6.87505e+02 2.42353e+01 1.74262e+02 8.55831e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.24448e+02 -9.96847e+03 -9.25778e+01 -8.12763e+02 3.94989e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.05031e+03 1.50033e+03 -7.54998e+03 3.13276e+02 -5.40304e+02 DD load balancing is limited by minimum cell size in dimension X DD step 99799 vol min/aver 0.806! load imb.: force 117.8% Step Time Lambda 99800 49.90000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.89341e+02 5.70155e+02 2.82366e+01 1.38699e+02 9.98050e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.22364e+02 -9.95526e+03 -9.02772e+01 -8.07139e+02 5.48436e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.19860e+03 1.67191e+03 -7.52668e+03 3.49104e+02 8.36989e+01 DD load balancing is limited by minimum cell size in dimension X DD step 99899 vol min/aver 0.806! load imb.: force 104.0% Step Time Lambda 99900 49.95000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.69560e+02 5.91454e+02 1.62039e+01 1.61071e+02 8.02006e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.07112e+02 -9.96945e+03 -9.24241e+01 -7.76517e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.21279e+03 1.67010e+03 -7.54268e+03 3.48726e+02 -1.02133e+02 DD load balancing is limited by minimum cell size in dimension X DD step 99999 vol min/aver 0.806! load imb.: force 116.1% Step Time Lambda 100000 50.00000 0.00000 Writing checkpoint, step 100000 at Mon Mar 10 19:16:30 2014 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.87874e+02 6.25276e+02 3.72966e+01 1.25772e+02 6.59961e+01 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.47560e+02 -1.00090e+04 -9.31335e+01 -8.20541e+02 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) -9.23288e+03 1.67187e+03 -7.56101e+03 3.49096e+02 -1.11556e+01 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 100001 steps using 10001 frames Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.49815e+02 7.19930e+02 3.39364e+01 1.43270e+02 1.02919e+02 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR) 4.17060e+02 -9.80000e+03 -9.02535e+01 -7.82564e+02 -3.93891e-02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -8.70592e+03 1.80069e+03 -6.90523e+03 3.75993e+02 -8.15260e+02 Box-X Box-Y Box-Z 3.35520e+00 3.35520e+00 3.35520e+00 Total Virial (kJ/mol) 1.63997e+03 1.37269e+01 -3.08564e+00 1.37269e+01 1.54849e+03 -1.12876e+01 -3.08563e+00 -1.12875e+01 1.49687e+03 Pressure (bar) -8.86727e+02 -1.05042e+01 4.17862e+00 -1.05042e+01 -8.02482e+02 4.12396e+00 4.17861e+00 4.12395e+00 -7.56571e+02 Epot (kJ/mol) Coul-SR LJ-SR Coul-LR LJ-LR Coul-14 LJ-14 AA-AA -7.82564e+02 -7.47821e+00 -3.93891e-02 -4.96256e-03 4.17060e+02 1.02919e+02 AA-CG 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 CG-CG 0.00000e+00 -9.79252e+03 0.00000e+00 -9.02486e+01 0.00000e+00 0.00000e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB VdW [V&F] 9413.307902 9413.308 12.2 NB VdW [F] 42527.108250 42527.108 55.2 NB Elec. [V&F] 124.661256 124.661 0.2 NB Elec. [F] 1007.788779 1007.789 1.3 NB VdW & Elec. [V&F] 997.221334 997.221 1.3 NB VdW & Elec. [F] 7316.273214 7316.273 9.5 1,4 nonbonded interactions 14.500145 1305.013 1.7 NS-Pairs 402.855046 8459.956 11.0 Reset In Box 3.520352 10.561 0.0 CG-CoM 3.930786 11.792 0.0 Bonds 5.900059 348.103 0.5 Angles 10.800108 1814.418 2.4 Propers 0.800008 183.202 0.2 RB-Dihedrals 11.200112 2766.428 3.6 Virial 5.730573 103.150 0.1 Stop-CM 3.930786 39.308 0.1 P-Coupling 39.300393 235.802 0.3 Calc-Ekin 7.860786 212.241 0.3 Virtual Site N 6.600120 99.002 0.1 ----------------------------------------------------------------------------- Total 76975.338 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 579.7 av. #atoms communicated per step for vsites: 2 x 4.9 Average load imbalance: 98.5 % Part of the total run time spent waiting due to load imbalance: 27.4 % Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 9 % NOTE: 27.4 % of the available CPU time was lost due to load imbalance in the domain decomposition. R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 4 1 10001 0.788 9.797 4.5 DD comm. load 4 1 10000 0.038 0.467 0.2 DD comm. bounds 4 1 10000 0.046 0.569 0.3 Vsite constr. 4 1 100001 0.192 2.390 1.1 Neighbor search 4 1 10001 2.574 32.001 14.7 Comm. coord. 4 1 100001 0.745 9.265 4.2 Force 4 1 100001 5.740 71.357 32.7 Wait + Comm. F 4 1 100001 6.120 76.080 34.9 Vsite spread 4 1 110002 0.233 2.901 1.3 Write traj. 4 1 1001 0.053 0.660 0.3 Update 4 1 100001 0.255 3.166 1.5 Comm. energies 4 1 10001 0.211 2.624 1.2 Rest 4 0.557 6.924 3.2 ----------------------------------------------------------------------------- Total 4 17.551 218.201 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 69.930 17.551 398.4 (ns/day) (hour/ns) Performance: 246.136 0.098 Finished mdrun on node 0 Mon Mar 10 19:16:30 2014