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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/examples/larutan/UreaAir/SistemLarutan/nvt.log

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:-) GROMACS - gmx mdrun, 2021.3 (-:
GROMACS is written by:
Andrey Alekseenko Emile Apol Rossen Apostolov
Paul Bauer Herman J.C. Berendsen Par Bjelkmar
Christian Blau Viacheslav Bolnykh Kevin Boyd
Aldert van Buuren Rudi van Drunen Anton Feenstra
Gilles Gouaillardet Alan Gray Gerrit Groenhof
Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
Aleksei Iupinov Christoph Junghans Joe Jordan
Dimitrios Karkoulis Peter Kasson Jiri Kraus
Carsten Kutzner Per Larsson Justin A. Lemkul
Viveca Lindahl Magnus Lundborg Erik Marklund
Pascal Merz Pieter Meulenhoff Teemu Murtola
Szilard Pall Sander Pronk Roland Schulz
Michael Shirts Alexey Shvetsov Alfons Sijbers
Peter Tieleman Jon Vincent Teemu Virolainen
Christian Wennberg Maarten Wolf Artem Zhmurov
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS 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.
GROMACS: gmx mdrun, version 2021.3
Executable: /usr/local/gromacs/bin/gmx
Data prefix: /usr/local/gromacs
Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan
Process ID: 58328
Command line:
gmx -quiet mdrun -deffnm nvt -ntmpi 1 -v true
GROMACS version: 2021.3
Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: AVX2_256
FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/cc GNU 9.3.0
C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
Running on 1 node with total 4 cores, 8 logical cores
Hardware detected:
CPU info:
Vendor: Intel
Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz
Family: 6 Model: 140 Stepping: 1
Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units)
Hardware topology: Basic
Sockets, cores, and logical processors:
Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7]
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------
++++ 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 --- -------- --------
++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5053201
-------- -------- --- Thank You --- -------- --------
The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1
Input Parameters:
integrator = md
tinit = 0
dt = 0.001
nsteps = 100000
init-step = 0
simulation-part = 1
mts = false
comm-mode = Linear
nstcomm = 100
bd-fric = 0
ld-seed = -353377329
emtol = 10
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 100
nstvout = 0
nstfout = 0
nstlog = 1000
nstcalcenergy = 100
nstenergy = 1000
nstxout-compressed = 0
compressed-x-precision = 1000
cutoff-scheme = Verlet
nstlist = 10
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = 0.005
rlist = 0.711399
coulombtype = PME
coulomb-modifier = Potential-shift
rcoulomb-switch = 0
rcoulomb = 0.711399
epsilon-r = 1
epsilon-rf = inf
vdw-type = Cut-off
vdw-modifier = Potential-shift
rvdw-switch = 0
rvdw = 0.711399
DispCorr = EnerPres
table-extension = 1
fourierspacing = 0.16
fourier-nx = 12
fourier-ny = 12
fourier-nz = 12
pme-order = 4
ewald-rtol = 1e-05
ewald-rtol-lj = 0.001
lj-pme-comb-rule = Geometric
ewald-geometry = 0
epsilon-surface = 0
tcoupl = V-rescale
nsttcouple = 10
nh-chain-length = 0
print-nose-hoover-chain-variables = false
pcoupl = No
pcoupltype = Isotropic
nstpcouple = -1
tau-p = 1
compressibility (3x3):
compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p (3x3):
ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
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
QMMM = false
qm-opts:
ngQM = 0
constraint-algorithm = Lincs
continuation = false
Shake-SOR = false
shake-tol = 0.0001
lincs-order = 4
lincs-iter = 1
lincs-warnangle = 30
nwall = 0
wall-type = 9-3
wall-r-linpot = -1
wall-atomtype[0] = -1
wall-atomtype[1] = -1
wall-density[0] = 0
wall-density[1] = 0
wall-ewald-zfac = 3
pull = false
awh = false
rotation = false
interactiveMD = false
disre = No
disre-weighting = Conservative
disre-mixed = false
dr-fc = 1000
dr-tau = 0
nstdisreout = 100
orire-fc = 0
orire-tau = 0
nstorireout = 100
free-energy = no
cos-acceleration = 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}
simulated-tempering = false
swapcoords = no
userint1 = 0
userint2 = 0
userint3 = 0
userint4 = 0
userreal1 = 0
userreal2 = 0
userreal3 = 0
userreal4 = 0
applied-forces:
electric-field:
x:
E0 = 0
omega = 0
t0 = 0
sigma = 0
y:
E0 = 0
omega = 0
t0 = 0
sigma = 0
z:
E0 = 0
omega = 0
t0 = 0
sigma = 0
density-guided-simulation:
active = false
group = protein
similarity-measure = inner-product
atom-spreading-weight = unity
force-constant = 1e+09
gaussian-transform-spreading-width = 0.2
gaussian-transform-spreading-range-in-multiples-of-width = 4
reference-density-filename = reference.mrc
nst = 1
normalize-densities = true
adaptive-force-scaling = false
adaptive-force-scaling-time-constant = 4
shift-vector =
transformation-matrix =
grpopts:
nrdf: 957
ref-t: 298.15
tau-t: 0.1
annealing: No
annealing-npoints: 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 0
Changing nstlist from 10 to 80, rlist from 0.711399 to 0.800399
Using 1 MPI thread
Using 1 OpenMP thread
NOTE: Thread affinity was not set.
System total charge: -0.000
Will do PME sum in reciprocal space for electrostatic interactions.
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------
Using a Gaussian width (1/beta) of 0.227763 nm for Ewald
Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05
Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905
Generated table with 900 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 900 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 900 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 4.1484e-04
Using SIMD 4x8 nonbonded short-range kernels
Using a dual 4x8 pair-list setup updated with dynamic pruning:
outer list: updated every 80 steps, buffer 0.089 nm, rlist 0.800 nm
inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.712 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
outer list: updated every 80 steps, buffer 0.199 nm, rlist 0.910 nm
inner list: updated every 22 steps, buffer 0.038 nm, rlist 0.749 nm
Using Lorentz-Berthelot Lennard-Jones combination rule
Removing pbc first time
Initializing LINear Constraint Solver
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------
The number of constraints is 252
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------
There are: 404 Atoms
Constraining the starting coordinates (step 0)
Constraining the coordinates at t0-dt (step 0)
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
0: rest
RMS relative constraint deviation after constraining: 5.25e-07
Initial temperature: 296.81 K
Started mdrun on rank 0 Thu Apr 28 23:05:32 2022
Step Time
0 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.43430e+01 1.82263e+02 4.60301e+01 3.91363e+01 -6.85936e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65592e+03 1.47428e+02 -1.83219e+02 -3.56558e+03 5.94920e+01
Potential Kinetic En. Total Energy Conserved En. Temperature
-6.91289e+03 1.18260e+03 -5.73029e+03 -5.73029e+03 2.97250e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.52207e+03 5.42764e-07
Step Time
1000 1.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.19249e+01 3.61338e+02 7.00767e+01 4.84390e+01 -6.86448e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65961e+03 7.19843e+00 -1.83219e+02 -2.54495e+03 1.33915e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.73175e+03 1.20032e+03 -4.53143e+03 -5.72597e+03 3.01704e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.24679e+02 5.72779e-07
Step Time
2000 2.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.34139e+01 3.65380e+02 1.05521e+02 5.64058e+01 -6.85537e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65787e+03 -2.21942e+01 -1.83219e+02 -2.44063e+03 1.37363e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.58268e+03 1.20734e+03 -4.37534e+03 -5.72537e+03 3.03469e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -8.54787e+02 5.76912e-07
Step Time
3000 3.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.40856e+01 3.02292e+02 8.26989e+01 4.98840e+01 -6.80754e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65921e+03 -9.61006e+01 -1.83219e+02 -2.40974e+03 1.28918e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.73720e+03 1.13594e+03 -4.60126e+03 -5.72579e+03 2.85522e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.70924e+03 5.90868e-07
Step Time
4000 4.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.91628e+01 3.61484e+02 9.04247e+01 5.74302e+01 -6.79066e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66916e+03 -1.37299e+02 -1.83219e+02 -2.24828e+03 1.40438e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.54581e+03 1.14094e+03 -4.40487e+03 -5.72500e+03 2.86778e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.94178e+03 5.46595e-07
Step Time
5000 5.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.49960e+01 3.50037e+02 7.86104e+01 4.27764e+01 -6.76027e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65992e+03 -6.85610e+01 -1.83219e+02 -2.38541e+03 1.35583e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63186e+03 1.23266e+03 -4.39920e+03 -5.72456e+03 3.09833e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.68021e+02 5.50079e-07
Step Time
6000 6.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.46450e+01 3.00402e+02 1.08338e+02 4.85075e+01 -6.74106e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64311e+03 -6.20964e+01 -1.83219e+02 -2.36954e+03 1.47033e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61578e+03 1.14936e+03 -4.46642e+03 -5.72698e+03 2.88895e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.22531e+03 5.93213e-07
Step Time
7000 7.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.14554e+01 3.26429e+02 7.96984e+01 6.30236e+01 -6.92817e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67755e+03 -8.90226e-01 -1.83219e+02 -2.46901e+03 1.19220e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68777e+03 1.34783e+03 -4.33994e+03 -5.72717e+03 3.38782e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.82620e+03 6.87251e-07
Step Time
8000 8.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.47893e+01 3.37439e+02 8.85355e+01 5.87884e+01 -6.75327e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68176e+03 -8.39143e+01 -1.83219e+02 -2.32977e+03 1.48636e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.57722e+03 1.18010e+03 -4.39713e+03 -5.72531e+03 2.96621e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.17831e+02 6.69755e-07
Step Time
9000 9.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.98746e+01 3.37934e+02 9.95340e+01 5.71688e+01 -6.79279e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65883e+03 -6.66132e+01 -1.83219e+02 -2.39370e+03 1.43975e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62067e+03 1.17584e+03 -4.44483e+03 -5.72465e+03 2.95550e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.46210e+03 5.40109e-07
Step Time
10000 10.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.21046e+01 2.74629e+02 9.41148e+01 5.36028e+01 -6.83442e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66108e+03 -1.31713e+01 -1.83219e+02 -2.38691e+03 1.62590e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61417e+03 1.11605e+03 -4.49812e+03 -5.72585e+03 2.80522e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -3.50054e+02 5.43011e-07
Step Time
11000 11.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.04563e+01 3.84427e+02 9.10857e+01 6.09928e+01 -6.85313e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66110e+03 2.78540e+00 -1.83219e+02 -2.43011e+03 1.38460e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55308e+03 1.23322e+03 -4.31986e+03 -5.72321e+03 3.09973e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.82808e+03 6.39453e-07
Step Time
12000 12.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.67193e+01 3.23182e+02 9.24393e+01 6.66838e+01 -6.84811e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67434e+03 -7.59820e+01 -1.83219e+02 -2.37265e+03 1.40703e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65331e+03 1.08660e+03 -4.56671e+03 -5.72431e+03 2.73120e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.00347e+03 5.68084e-07
Step Time
13000 13.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.02974e+01 2.95101e+02 9.59060e+01 5.23671e+01 -6.69063e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63634e+03 -5.94410e+01 -1.83219e+02 -2.42312e+03 1.59100e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65604e+03 1.12281e+03 -4.53322e+03 -5.72409e+03 2.82222e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.22134e+03 5.91845e-07
Step Time
14000 14.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.39474e+01 3.23808e+02 8.18472e+01 4.96438e+01 -6.76330e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65982e+03 -6.22171e+01 -1.83219e+02 -2.35313e+03 1.42297e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60361e+03 1.19212e+03 -4.41149e+03 -5.72399e+03 2.99643e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 6.65609e+02 6.11493e-07
Step Time
15000 15.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.86028e+01 2.85310e+02 9.32474e+01 5.25856e+01 -6.84859e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65567e+03 4.84413e+01 -1.83219e+02 -2.44924e+03 1.58413e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60838e+03 1.18471e+03 -4.42367e+03 -5.72469e+03 2.97781e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.11319e+03 5.61632e-07
Step Time
16000 16.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.71175e+01 2.96957e+02 8.46774e+01 4.73925e+01 -6.82116e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65965e+03 -1.10722e+02 -1.83219e+02 -2.29169e+03 1.33105e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63285e+03 1.26945e+03 -4.36340e+03 -5.72362e+03 3.19081e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.48884e+02 5.61155e-07
Step Time
17000 17.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.68931e+01 2.72808e+02 8.77404e+01 6.09937e+01 -6.80777e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68380e+03 -1.04458e+02 -1.83219e+02 -2.32477e+03 1.36017e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68860e+03 1.17011e+03 -4.51849e+03 -5.72525e+03 2.94111e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.71093e+03 5.34467e-07
Step Time
18000 18.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.53678e+01 3.23130e+02 6.88924e+01 5.48719e+01 -6.82230e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66585e+03 5.56706e+01 -1.83219e+02 -2.49001e+03 1.40728e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66724e+03 1.13854e+03 -4.52869e+03 -5.72620e+03 2.86176e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 8.55010e+02 5.65559e-07
Step Time
19000 19.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.73471e+01 3.21359e+02 8.16224e+01 6.69358e+01 -6.93153e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68519e+03 -7.58395e+01 -1.83219e+02 -2.40307e+03 1.49190e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67779e+03 1.18043e+03 -4.49736e+03 -5.72625e+03 2.96704e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.12426e+03 5.38134e-07
Step Time
20000 20.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.02712e+01 3.31872e+02 7.24196e+01 4.45799e+01 -6.89351e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66788e+03 -6.13475e+01 -1.83219e+02 -2.33317e+03 1.69256e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.58411e+03 1.17948e+03 -4.40463e+03 -5.72630e+03 2.96466e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.75470e+02 5.48166e-07
Step Time
21000 21.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.48981e+01 3.47605e+02 1.07937e+02 5.24028e+01 -6.71793e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64123e+03 -4.97542e+01 -1.83219e+02 -2.35243e+03 1.60264e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.50024e+03 1.24294e+03 -4.25730e+03 -5.72563e+03 3.12416e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -3.00228e+01 5.68270e-07
Step Time
22000 22.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.02943e+01 3.21159e+02 8.95162e+01 6.64811e+01 -6.99887e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69940e+03 1.09676e+01 -1.83219e+02 -2.40852e+03 1.50152e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.56956e+03 1.21105e+03 -4.35851e+03 -5.72448e+03 3.04401e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.29114e+03 4.92215e-07
Step Time
23000 23.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.27089e+01 3.10427e+02 8.29393e+01 6.00262e+01 -6.83144e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64930e+03 -5.38007e+01 -1.83219e+02 -2.34472e+03 1.55692e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.57608e+03 1.16783e+03 -4.40825e+03 -5.72494e+03 2.93537e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.27075e+03 5.83823e-07
Step Time
24000 24.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.82697e+01 2.69560e+02 9.27102e+01 5.39363e+01 -6.82767e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65627e+03 -1.18219e+02 -1.83219e+02 -2.30061e+03 1.56565e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64411e+03 1.20501e+03 -4.43910e+03 -5.72490e+03 3.02882e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.27185e+03 6.18051e-07
Step Time
25000 25.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.63997e+01 3.03302e+02 8.36145e+01 4.96375e+01 -6.89436e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68336e+03 -1.11135e+02 -1.83219e+02 -2.31990e+03 1.31190e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68037e+03 1.09413e+03 -4.58624e+03 -5.72292e+03 2.75012e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.86342e+03 5.00170e-07
Step Time
26000 26.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.49780e+01 2.86879e+02 6.88848e+01 4.53307e+01 -6.78807e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65444e+03 -1.51525e+02 -1.83219e+02 -2.31698e+03 1.45448e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71143e+03 1.16791e+03 -4.54352e+03 -5.72549e+03 2.93557e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.06488e+03 5.32948e-07
Step Time
27000 27.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.27779e+01 3.11017e+02 1.15540e+02 6.74934e+01 -7.06212e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69119e+03 -1.22700e+02 -1.83219e+02 -2.31597e+03 1.31652e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64166e+03 1.17313e+03 -4.46852e+03 -5.72484e+03 2.94870e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -5.96413e+01 5.06932e-07
Step Time
28000 28.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.74738e+01 3.14795e+02 9.66339e+01 6.21677e+01 -6.81136e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66432e+03 -1.23475e+02 -1.83219e+02 -2.34008e+03 1.56248e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63059e+03 1.25201e+03 -4.37858e+03 -5.72517e+03 3.14697e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.00239e+03 6.02200e-07
Step Time
29000 29.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.69123e+01 2.91671e+02 9.45816e+01 7.17214e+01 -6.79150e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64568e+03 -6.66640e+01 -1.83219e+02 -2.33045e+03 1.31725e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.57619e+03 1.18426e+03 -4.39194e+03 -5.72441e+03 2.97666e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.18621e+03 5.93071e-07
Step Time
30000 30.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.27977e+01 2.87912e+02 8.64818e+01 6.32246e+01 -6.96432e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68174e+03 -1.67529e+02 -1.83219e+02 -2.19081e+03 1.55737e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.57412e+03 1.11661e+03 -4.45751e+03 -5.72363e+03 2.80662e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.11585e+03 5.47304e-07
Step Time
31000 31.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.07895e+01 3.33687e+02 8.97566e+01 5.60943e+01 -6.91427e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67755e+03 -2.85991e+01 -1.83219e+02 -2.32635e+03 1.42520e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.52979e+03 1.12899e+03 -4.40079e+03 -5.72414e+03 2.83775e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.05377e+03 5.57260e-07
Step Time
32000 32.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.90323e+01 2.84090e+02 7.35751e+01 5.35386e+01 -6.98023e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67917e+03 -1.37996e+02 -1.83219e+02 -2.23084e+03 1.45005e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59297e+03 1.21709e+03 -4.37587e+03 -5.72509e+03 3.05920e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 9.31785e+02 5.42089e-07
Step Time
33000 33.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.94396e+01 3.23345e+02 7.08552e+01 4.61376e+01 -6.83132e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66450e+03 -1.99278e+02 -1.83219e+02 -2.26169e+03 1.32244e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68350e+03 1.10922e+03 -4.57428e+03 -5.72623e+03 2.78806e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.40735e+03 5.79788e-07
Step Time
34000 34.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.12497e+01 3.21967e+02 8.66210e+01 6.31939e+01 -6.91408e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68257e+03 -3.85028e+01 -1.83219e+02 -2.38750e+03 1.57138e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60853e+03 1.17470e+03 -4.43383e+03 -5.72610e+03 2.95263e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 4.24815e+02 6.23411e-07
Step Time
35000 35.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.73474e+01 3.06594e+02 1.09296e+02 6.27698e+01 -6.89973e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67021e+03 -2.78776e+01 -1.83219e+02 -2.41807e+03 1.25271e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62501e+03 1.18641e+03 -4.43860e+03 -5.72637e+03 2.98207e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 5.92929e+02 5.92714e-07
Step Time
36000 36.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.84187e+01 2.89926e+02 1.10366e+02 6.94893e+01 -6.93374e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68186e+03 -1.62705e+01 -1.83219e+02 -2.33993e+03 1.28465e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.57154e+03 1.17141e+03 -4.40014e+03 -5.72679e+03 2.94437e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -3.83524e+02 4.73961e-07
Step Time
37000 37.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.44618e+01 2.63105e+02 9.37049e+01 5.91205e+01 -6.85871e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65646e+03 -2.98234e+01 -1.83219e+02 -2.42720e+03 1.65923e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65725e+03 1.13053e+03 -4.52673e+03 -5.72612e+03 2.84161e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -4.42008e+02 6.17720e-07
Step Time
38000 38.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.82005e+01 3.22106e+02 9.55494e+01 6.66074e+01 -6.86235e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66483e+03 -1.54388e+02 -1.83219e+02 -2.31512e+03 1.45256e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62670e+03 1.12364e+03 -4.50306e+03 -5.72628e+03 2.82429e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.22961e+03 5.35126e-07
Step Time
39000 39.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.65719e+01 3.08413e+02 7.82020e+01 4.70082e+01 -6.70156e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63569e+03 -1.22650e+02 -1.83219e+02 -2.23156e+03 1.57808e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.54181e+03 1.21233e+03 -4.32948e+03 -5.72593e+03 3.04723e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.70423e+03 5.92393e-07
Step Time
40000 40.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.52382e+01 2.92912e+02 7.07994e+01 3.82136e+01 -6.75027e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64504e+03 -2.97856e+01 -1.83219e+02 -2.38997e+03 1.47021e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65058e+03 1.15426e+03 -4.49632e+03 -5.72750e+03 2.90127e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -5.94223e+02 5.24576e-07
Step Time
41000 41.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.93137e+01 3.66841e+02 8.71693e+01 7.57691e+01 -6.88075e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68450e+03 -6.91483e+01 -1.83219e+02 -2.40383e+03 1.43309e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63518e+03 1.15146e+03 -4.48372e+03 -5.72538e+03 2.89424e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -6.61559e+01 5.21422e-07
Step Time
42000 42.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.04113e+01 3.54333e+02 8.19618e+01 5.04880e+01 -6.90356e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67544e+03 -4.00047e+01 -1.83219e+02 -2.39987e+03 1.42915e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60532e+03 1.17779e+03 -4.42753e+03 -5.72725e+03 2.96041e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.07179e+03 6.19396e-07
Step Time
43000 43.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.09606e+01 3.18495e+02 8.58487e+01 5.87403e+01 -6.89666e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66969e+03 -1.02969e+02 -1.83219e+02 -2.36178e+03 1.43403e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65711e+03 1.21235e+03 -4.44476e+03 -5.72695e+03 3.04727e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.26926e+03 5.43828e-07
Step Time
44000 44.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.79080e+01 2.62021e+02 9.07036e+01 4.70232e+01 -6.71953e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64406e+03 -9.73349e+01 -1.83219e+02 -2.30048e+03 1.42570e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62159e+03 1.19460e+03 -4.42699e+03 -5.72766e+03 3.00267e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -8.06892e+02 6.07166e-07
Step Time
45000 45.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.57539e+01 3.13390e+02 9.12987e+01 6.65856e+01 -6.91270e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68508e+03 -6.48631e+01 -1.83219e+02 -2.36599e+03 1.61521e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61751e+03 1.18985e+03 -4.42766e+03 -5.72817e+03 2.99072e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.42948e+02 6.29980e-07
Step Time
46000 46.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.22165e+01 3.21586e+02 7.02235e+01 5.99065e+01 -6.92438e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68036e+03 -2.64532e+01 -1.83219e+02 -2.29707e+03 1.59566e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.51053e+03 1.26113e+03 -4.24941e+03 -5.72913e+03 3.16988e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.38836e+03 5.35811e-07
Step Time
47000 47.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.41943e+01 3.14237e+02 9.23904e+01 5.76083e+01 -6.77602e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67137e+03 -7.96128e+01 -1.83219e+02 -2.34696e+03 1.45974e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62353e+03 1.23053e+03 -4.39300e+03 -5.72853e+03 3.09297e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.88654e+02 5.57437e-07
Step Time
48000 48.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.53993e+01 3.12576e+02 9.14728e+01 5.56079e+01 -6.85533e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66187e+03 -1.45844e+02 -1.83219e+02 -2.34939e+03 1.29094e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70302e+03 1.29410e+03 -4.40892e+03 -5.73035e+03 3.25276e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.04403e+03 7.21985e-07
Step Time
49000 49.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.88033e+01 3.24907e+02 8.07541e+01 5.16702e+01 -6.83219e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66688e+03 -7.67982e+01 -1.83219e+02 -2.32487e+03 1.39017e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60345e+03 1.27755e+03 -4.32590e+03 -5.73014e+03 3.21117e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.06384e+03 6.40213e-07
Step Time
50000 50.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.99294e+01 2.85077e+02 6.98297e+01 4.64320e+01 -6.88183e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66144e+03 -4.11113e+01 -1.83219e+02 -2.44327e+03 1.27341e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74731e+03 1.21981e+03 -4.52750e+03 -5.73062e+03 3.06603e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.53976e+03 6.66062e-07
Step Time
51000 51.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.08865e+01 3.31524e+02 9.78587e+01 7.08778e+01 -6.96389e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67979e+03 1.18356e+01 -1.83219e+02 -2.42665e+03 1.41166e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59248e+03 1.20090e+03 -4.39158e+03 -5.72790e+03 3.01849e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 6.33426e+02 5.46621e-07
Step Time
52000 52.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.38252e+01 2.93115e+02 1.00928e+02 5.85048e+01 -6.91519e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67155e+03 -7.98925e+01 -1.83219e+02 -2.32396e+03 1.33057e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61611e+03 1.21786e+03 -4.39825e+03 -5.72981e+03 3.06113e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 8.76935e+02 5.61908e-07
Step Time
53000 53.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.07816e+01 3.02081e+02 8.58275e+01 6.73681e+01 -7.11070e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69617e+03 -4.59259e+01 -1.83219e+02 -2.35586e+03 1.35082e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62715e+03 1.20147e+03 -4.42567e+03 -5.73075e+03 3.01994e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.04347e+03 5.61494e-07
Step Time
54000 54.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.71718e+01 3.03526e+02 1.00505e+02 6.50804e+01 -6.85557e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67032e+03 -5.20516e+01 -1.83219e+02 -2.33656e+03 1.55006e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.56772e+03 1.20909e+03 -4.35863e+03 -5.72966e+03 3.03907e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -9.32899e+02 4.73842e-07
Step Time
55000 55.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.17315e+01 3.50177e+02 8.55767e+01 5.45193e+01 -6.85199e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66678e+03 -1.26343e+02 -1.83219e+02 -2.30692e+03 1.35191e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60292e+03 1.15523e+03 -4.44770e+03 -5.72947e+03 2.90370e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.18721e+02 5.58851e-07
Step Time
56000 56.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.03654e+01 3.45397e+02 8.82164e+01 5.56370e+01 -6.86376e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66476e+03 -1.02331e+02 -1.83219e+02 -2.32208e+03 1.36595e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59304e+03 1.15119e+03 -4.44185e+03 -5.72950e+03 2.89355e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.44956e+03 6.08708e-07
Step Time
57000 57.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.72951e+01 2.96048e+02 6.46805e+01 5.04769e+01 -6.84229e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68580e+03 2.28039e+01 -1.83219e+02 -2.36141e+03 1.52821e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60315e+03 1.14791e+03 -4.45523e+03 -5.72962e+03 2.88532e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.57213e+03 7.01132e-07
Step Time
58000 58.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.48586e+01 3.35840e+02 8.02876e+01 4.14599e+01 -6.94790e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67008e+03 -1.54114e+01 -1.83219e+02 -2.35556e+03 1.41105e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55766e+03 1.16158e+03 -4.39608e+03 -5.72909e+03 2.91967e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.37080e+03 6.12978e-07
Step Time
59000 59.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.51215e+01 3.16322e+02 8.03585e+01 6.11509e+01 -6.84166e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68443e+03 -9.75523e+01 -1.83219e+02 -2.30111e+03 1.51356e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60884e+03 1.13837e+03 -4.47047e+03 -5.73002e+03 2.86133e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.77053e+03 5.63774e-07
Step Time
60000 60.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.62528e+01 3.25060e+02 8.86019e+01 5.50606e+01 -6.89329e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65889e+03 7.83907e+00 -1.83219e+02 -2.49053e+03 1.39817e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66690e+03 1.14653e+03 -4.52037e+03 -5.72925e+03 2.88183e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.81675e+00 5.28232e-07
Step Time
61000 61.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.47542e+01 3.07918e+02 7.38850e+01 5.14166e+01 -6.95922e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67861e+03 -6.92883e+01 -1.83219e+02 -2.21174e+03 1.49449e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.51239e+03 1.20680e+03 -4.30559e+03 -5.72862e+03 3.03333e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.04179e+03 5.82287e-07
Step Time
62000 62.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.59902e+01 3.54304e+02 6.74314e+01 5.11197e+01 -6.69640e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67372e+03 -8.74139e+01 -1.83219e+02 -2.29125e+03 1.43557e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55990e+03 1.09394e+03 -4.46596e+03 -5.73001e+03 2.74964e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.00880e+03 5.20773e-07
Step Time
63000 63.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.26629e+01 2.97508e+02 1.10577e+02 6.82548e+01 -6.92334e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68683e+03 -1.22955e+02 -1.83219e+02 -2.31136e+03 1.39044e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64324e+03 1.12187e+03 -4.52137e+03 -5.73257e+03 2.81986e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -4.65293e+02 5.65970e-07
Step Time
64000 64.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.83245e+01 2.85365e+02 7.16792e+01 5.05022e+01 -6.80386e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65916e+03 -1.06617e+02 -1.83219e+02 -2.23251e+03 1.55581e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.56686e+03 1.12603e+03 -4.44083e+03 -5.73226e+03 2.83030e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -3.93112e+02 5.80906e-07
Step Time
65000 65.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.82517e+01 2.98904e+02 1.04920e+02 8.38709e+01 -7.00865e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69674e+03 -5.68313e+01 -1.83219e+02 -2.37262e+03 1.43098e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64738e+03 1.17801e+03 -4.46936e+03 -5.73173e+03 2.96097e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.42077e+03 5.87482e-07
Step Time
66000 66.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.79863e+01 3.48513e+02 1.03303e+02 5.68692e+01 -6.82769e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66926e+03 -7.63712e+01 -1.83219e+02 -2.34307e+03 1.41271e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59080e+03 1.17970e+03 -4.41110e+03 -5.73130e+03 2.96521e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.17959e+03 4.99070e-07
Step Time
67000 67.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.07881e+01 3.25528e+02 9.04650e+01 5.78521e+01 -6.83187e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67174e+03 -9.98875e+01 -1.83219e+02 -2.26455e+03 1.25694e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55590e+03 1.23870e+03 -4.31720e+03 -5.73115e+03 3.11350e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.74004e+03 6.08777e-07
Step Time
68000 68.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.16576e+01 2.86372e+02 8.32975e+01 5.27753e+01 -6.82262e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66378e+03 -3.84449e+01 -1.83219e+02 -2.44377e+03 1.37964e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72397e+03 1.24360e+03 -4.48037e+03 -5.73306e+03 3.12581e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.32090e+03 5.35521e-07
Step Time
69000 69.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.31242e+01 3.20024e+02 6.19114e+01 3.55069e+01 -6.77499e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65196e+03 -1.23075e+02 -1.83219e+02 -2.29507e+03 1.39188e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64035e+03 1.23958e+03 -4.40077e+03 -5.73154e+03 3.11572e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.46823e+02 5.90378e-07
Step Time
70000 70.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.55016e+01 2.97585e+02 6.86011e+01 4.93473e+01 -6.79072e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66695e+03 -9.13898e+01 -1.83219e+02 -2.25872e+03 1.47612e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59843e+03 1.22681e+03 -4.37162e+03 -5.73281e+03 3.08361e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -5.81731e+01 6.62177e-07
Step Time
71000 71.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.86064e+01 3.35522e+02 8.55448e+01 6.20921e+01 -6.84702e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66010e+03 -1.08041e+02 -1.83219e+02 -2.35448e+03 1.47030e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63390e+03 1.13550e+03 -4.49840e+03 -5.73085e+03 2.85412e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.60835e+02 5.66854e-07
Step Time
72000 72.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.43746e+01 3.13825e+02 8.84596e+01 5.59244e+01 -6.76736e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65164e+03 -9.68225e+01 -1.83219e+02 -2.33004e+03 1.55906e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.58999e+03 1.20330e+03 -4.38669e+03 -5.72971e+03 3.02453e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.23195e+03 5.81136e-07
Step Time
73000 73.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.02471e+01 3.48687e+02 8.19027e+01 5.71160e+01 -6.82978e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68266e+03 -1.74012e+02 -1.83219e+02 -2.20161e+03 1.40719e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55966e+03 1.17703e+03 -4.38262e+03 -5.72987e+03 2.95850e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.88533e+03 5.72385e-07
Step Time
74000 74.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.26430e+01 2.95211e+02 6.59860e+01 4.61622e+01 -6.82363e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64978e+03 -1.15371e+02 -1.83219e+02 -2.32005e+03 1.16475e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68877e+03 1.25255e+03 -4.43621e+03 -5.73084e+03 3.14833e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 6.23427e+02 5.40474e-07
Step Time
75000 75.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.35434e+01 3.45655e+02 8.39281e+01 5.74648e+01 -6.96724e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68310e+03 -6.33015e+01 -1.83219e+02 -2.36275e+03 1.46584e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59216e+03 1.15311e+03 -4.43905e+03 -5.72906e+03 2.89837e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -7.38260e+02 5.71745e-07
Step Time
76000 76.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.03821e+01 2.84909e+02 8.87182e+01 5.02606e+01 -6.68186e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65086e+03 -2.61190e+01 -1.83219e+02 -2.38528e+03 1.48490e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62940e+03 1.31333e+03 -4.31607e+03 -5.73121e+03 3.30109e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.59463e+02 6.80323e-07
Step Time
77000 77.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.94177e+01 3.59131e+02 8.88505e+01 6.25976e+01 -6.96030e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69107e+03 -5.25468e+01 -1.83219e+02 -2.33397e+03 1.34482e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55328e+03 1.17441e+03 -4.37887e+03 -5.72856e+03 2.95192e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.35114e+02 6.47331e-07
Step Time
78000 78.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.75227e+01 3.28571e+02 1.19929e+02 4.69645e+01 -6.77884e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65327e+03 -1.55741e+02 -1.83219e+02 -2.27997e+03 1.41579e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55441e+03 1.16039e+03 -4.39402e+03 -5.72853e+03 2.91667e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.42805e+03 6.11089e-07
Step Time
79000 79.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.33868e+01 3.09083e+02 8.14534e+01 6.00453e+01 -6.87454e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67284e+03 -4.25995e+01 -1.83219e+02 -2.44371e+03 1.41662e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68361e+03 1.16281e+03 -4.52081e+03 -5.72825e+03 2.92275e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -6.51912e+02 5.52738e-07
Step Time
80000 80.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.82727e+01 3.70780e+02 9.20485e+01 4.85587e+01 -6.86846e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66313e+03 -9.55513e+01 -1.83219e+02 -2.36484e+03 1.35908e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60805e+03 1.14130e+03 -4.46675e+03 -5.72815e+03 2.86869e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.40153e+03 5.19499e-07
Step Time
81000 81.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.95024e+01 3.73128e+02 9.25982e+01 4.89506e+01 -6.68806e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63555e+03 -2.34267e+01 -1.83219e+02 -2.50061e+03 1.38512e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62681e+03 1.18454e+03 -4.44227e+03 -5.72650e+03 2.97738e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.90915e+03 5.82082e-07
Step Time
82000 82.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.64647e+01 3.10272e+02 8.77900e+01 4.41362e+01 -6.87955e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66304e+03 -9.65186e+01 -1.83219e+02 -2.32980e+03 1.34889e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64591e+03 1.16378e+03 -4.48212e+03 -5.72628e+03 2.92520e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -3.21463e+03 5.90653e-07
Step Time
83000 83.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.78673e+01 3.43107e+02 9.10931e+01 5.11836e+01 -6.64301e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63156e+03 -1.49922e+02 -1.83219e+02 -2.28381e+03 1.44133e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55777e+03 1.09950e+03 -4.45828e+03 -5.72628e+03 2.76361e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.14528e+03 5.19838e-07
Step Time
84000 84.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.39356e+01 3.24020e+02 9.14791e+01 6.81253e+01 -7.00589e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68516e+03 -1.53099e+02 -1.83219e+02 -2.26582e+03 1.51422e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60533e+03 1.09290e+03 -4.51242e+03 -5.72671e+03 2.74704e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.21574e+03 5.92440e-07
Step Time
85000 85.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.90198e+01 3.64346e+02 1.11675e+02 5.58888e+01 -6.97560e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68188e+03 -1.46580e+02 -1.83219e+02 -2.31273e+03 1.38554e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59190e+03 1.10493e+03 -4.48697e+03 -5.72646e+03 2.77728e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 5.85116e+02 5.98737e-07
Step Time
86000 86.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.49974e+01 3.04876e+02 9.34845e+01 5.63288e+01 -6.81514e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65132e+03 -5.77372e+01 -1.83219e+02 -2.40247e+03 1.52527e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62935e+03 1.18740e+03 -4.44195e+03 -5.72833e+03 2.98456e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.33138e+03 5.44385e-07
Step Time
87000 87.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.04490e+01 2.89612e+02 9.74651e+01 5.80560e+01 -6.92446e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67956e+03 1.32112e+01 -1.83219e+02 -2.35360e+03 1.61968e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.53254e+03 1.19886e+03 -4.33368e+03 -5.72818e+03 3.01338e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.61141e+03 5.37085e-07
Step Time
88000 88.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.30705e+01 3.23902e+02 9.40895e+01 5.18830e+01 -6.87792e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65895e+03 -4.62107e+01 -1.83219e+02 -2.40072e+03 1.30490e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63254e+03 1.17812e+03 -4.45442e+03 -5.72907e+03 2.96125e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.48396e+02 5.61042e-07
Step Time
89000 89.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.67806e+01 2.96918e+02 7.97688e+01 5.23972e+01 -6.78359e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65449e+03 -9.47484e+01 -1.83219e+02 -2.26376e+03 1.53466e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.58367e+03 1.16930e+03 -4.41437e+03 -5.72872e+03 2.93907e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -8.76805e+02 6.29028e-07
Step Time
90000 90.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.00943e+01 3.08529e+02 9.11175e+01 5.53845e+01 -6.78044e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65238e+03 -6.67884e+01 -1.83219e+02 -2.37059e+03 1.49880e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62476e+03 1.20428e+03 -4.42048e+03 -5.72875e+03 3.02699e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.12675e+03 5.29951e-07
Step Time
91000 91.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.68265e+01 2.94101e+02 8.15825e+01 4.89067e+01 -6.92560e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67898e+03 -1.01466e+02 -1.83219e+02 -2.26455e+03 1.53548e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61018e+03 1.18856e+03 -4.42162e+03 -5.72874e+03 2.98747e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.19878e+02 5.27644e-07
Step Time
92000 92.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.78291e+01 2.58013e+02 8.84753e+01 6.84504e+01 -6.83866e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66188e+03 -6.90471e+01 -1.83219e+02 -2.29084e+03 1.58891e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.57016e+03 1.20902e+03 -4.36114e+03 -5.72867e+03 3.03891e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -9.84246e+02 5.42011e-07
Step Time
93000 93.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.93682e+01 3.09627e+02 6.01165e+01 4.16910e+01 -6.88666e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67236e+03 -1.08648e+02 -1.83219e+02 -2.27149e+03 1.41968e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61983e+03 1.14746e+03 -4.47238e+03 -5.72860e+03 2.88416e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 1.50923e+03 5.14317e-07
Step Time
94000 94.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.05587e+01 3.18602e+02 9.38362e+01 5.93779e+01 -6.92777e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68196e+03 -6.27813e+01 -1.83219e+02 -2.36506e+03 1.36832e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64074e+03 1.18233e+03 -4.45842e+03 -5.72910e+03 2.97182e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.50665e+02 6.06504e-07
Step Time
95000 95.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.04753e+01 3.03910e+02 6.68749e+01 3.57895e+01 -6.77094e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65360e+03 -4.51745e+01 -1.83219e+02 -2.38037e+03 1.41868e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66021e+03 1.29044e+03 -4.36978e+03 -5.73039e+03 3.24355e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 4.84995e+02 7.21995e-07
Step Time
96000 96.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.92716e+01 3.24897e+02 8.43711e+01 5.37488e+01 -6.85570e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66879e+03 -7.77866e+01 -1.83219e+02 -2.37141e+03 1.45783e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62999e+03 1.17450e+03 -4.45549e+03 -5.72923e+03 2.95214e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.16410e+03 5.77474e-07
Step Time
97000 97.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.81142e+01 3.06610e+02 1.08229e+02 6.48370e+01 -6.96587e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67590e+03 -8.57821e+00 -1.83219e+02 -2.44125e+03 1.47045e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62107e+03 1.20846e+03 -4.41261e+03 -5.72919e+03 3.03750e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 2.12021e+02 5.81439e-07
Step Time
98000 98.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.40910e+01 2.92033e+02 8.12601e+01 6.06382e+01 -6.75398e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64644e+03 -1.01820e+02 -1.83219e+02 -2.27719e+03 1.47690e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.58971e+03 1.22078e+03 -4.36894e+03 -5.72944e+03 3.06846e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.66892e+03 6.14494e-07
Step Time
99000 99.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.57857e+01 3.78211e+02 7.33651e+01 5.28588e+01 -6.89887e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67511e+03 -1.28300e+02 -1.83219e+02 -2.32600e+03 1.49293e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60001e+03 1.13364e+03 -4.46637e+03 -5.72797e+03 2.84943e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -5.19782e+02 5.90486e-07
Step Time
100000 100.00000
Writing checkpoint, step 100000 at Thu Apr 28 23:05:51 2022
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.28687e+01 3.52914e+02 5.89520e+01 4.17817e+01 -6.62741e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62775e+03 -7.23033e+01 -1.83219e+02 -2.35482e+03 1.44355e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59384e+03 1.25661e+03 -4.33723e+03 -5.72925e+03 3.15853e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -2.04759e+03 6.04665e-07
Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns
Conserved energy drift: 2.56e-05 kJ/mol/ps per atom
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Statistics over 100001 steps using 1001 frames
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.84795e+01 3.17863e+02 8.90100e+01 5.75344e+01 -6.86388e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66954e+03 -7.55552e+01 -1.83219e+02 -2.35689e+03 1.44210e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62497e+03 1.18198e+03 -4.44299e+03 -5.72765e+03 2.97094e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -4.47031e+02 0.00000e+00
Total Virial (kJ/mol)
4.52672e+02 -1.12818e+00 3.05406e+00
-1.12816e+00 4.48261e+02 -3.53177e+00
3.05404e+00 -3.53176e+00 4.53621e+02
Pressure (bar)
-4.53676e+02 6.97076e+00 -1.46189e+01
6.97063e+00 -4.27755e+02 2.69310e+01
-1.46187e+01 2.69310e+01 -4.59662e+02
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
-----------------------------------------------------------------------------
Pair Search distance check 137.425978 1236.834 0.2
NxN Ewald Elec. + LJ [F] 7243.446848 478067.492 59.2
NxN Ewald Elec. + LJ [V&F] 73.265248 7839.382 1.0
NxN Ewald Elec. [F] 4112.026720 250833.630 31.0
NxN Ewald Elec. [V&F] 41.557088 3490.795 0.4
1,4 nonbonded interactions 10.400104 936.009 0.1
Calc Weights 121.201212 4363.244 0.5
Spread Q Bspline 2585.625856 5171.252 0.6
Gather F Bspline 2585.625856 15513.755 1.9
3D-FFT 3716.837168 29734.697 3.7
Solve PME 14.400144 921.609 0.1
Shift-X 0.505404 3.032 0.0
Bonds 3.900039 230.102 0.0
Angles 21.700217 3645.636 0.5
Propers 10.400104 2381.624 0.3
Impropers 3.900039 811.208 0.1
Virial 0.449449 8.090 0.0
Stop-CM 0.404808 4.048 0.0
Calc-Ekin 8.080808 218.182 0.0
Lincs 25.200756 1512.045 0.2
Lincs-Mat 151.204536 604.818 0.1
Constraint-V 50.401008 453.609 0.1
Constraint-Vir 0.252252 6.054 0.0
-----------------------------------------------------------------------------
Total 807987.149 100.0
-----------------------------------------------------------------------------
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
On 1 MPI rank
Computing: Num Num Call Wall time Giga-Cycles
Ranks Threads Count (s) total sum %
-----------------------------------------------------------------------------
Neighbor search 1 1 1251 0.547 1.534 2.9
Force 1 1 100001 12.156 34.072 63.5
PME mesh 1 1 100001 5.163 14.473 27.0
NB X/F buffer ops. 1 1 198751 0.178 0.498 0.9
Write traj. 1 1 1001 0.055 0.154 0.3
Update 1 1 100001 0.119 0.333 0.6
Constraints 1 1 100003 0.796 2.233 4.2
Rest 0.128 0.358 0.7
-----------------------------------------------------------------------------
Total 19.142 53.655 100.0
-----------------------------------------------------------------------------
Breakdown of PME mesh computation
-----------------------------------------------------------------------------
PME spread 1 1 100001 2.139 5.996 11.2
PME gather 1 1 100001 1.417 3.972 7.4
PME 3D-FFT 1 1 200002 1.071 3.001 5.6
PME solve Elec 1 1 100001 0.509 1.426 2.7
-----------------------------------------------------------------------------
Core t (s) Wall t (s) (%)
Time: 19.142 19.142 100.0
(ns/day) (hour/ns)
Performance: 451.375 0.053
Finished mdrun on rank 0 Thu Apr 28 23:05:51 2022