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#em.log.4#
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:-) GROMACS - gmx mdrun, 2020.1-Ubuntu-2020.1-1 (-:
GROMACS is written by:
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 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 2020.1-Ubuntu-2020.1-1
Executable: /usr/bin/gmx
Data prefix: /usr
Working dir: /home/dhnchandan/Notebooks/Bioinformatics/Gromacs/gromacs-experimet
Process ID: 39055
Command line:
gmx mdrun -ntmpi 2 -ntomp 1 -deffnm em -v -pin on
GROMACS version: 2020.1-Ubuntu-2020.1-1
Precision: single
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: SSE2
FFT library: fftw-3.3.8-sse2-avx
RDTSCP usage: disabled
TNG support: enabled
Hwloc support: hwloc-2.1.0
Tracing support: disabled
C compiler: /usr/bin/cc GNU 9.3.0
C compiler flags: -msse2 -fexcess-precision=fast -funroll-all-loops
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp
Running on 1 node with total 6 cores, 12 logical cores
Hardware detected:
CPU info:
Vendor: AMD
Brand: AMD Ryzen 5 2600X Six-Core Processor
Family: 23 Model: 8 Stepping: 2
Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3
Hardware topology: Full, with devices
Sockets, cores, and logical processors:
Socket 0: [ 0 1] [ 2 3] [ 4 5] [ 6 7] [ 8 9] [ 10 11]
Numa nodes:
Node 0 (16785735680 bytes mem): 0 1 2 3 4 5 6 7 8 9 10 11
Latency:
0
0 1.00
Caches:
L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
L3: 8388608 bytes, linesize 64 bytes, assoc. 16, shared 6 ways
PCI devices:
0000:01:00.0 Id: 1987:5013 Class: 0x0108 Numa: 0
0000:03:00.1 Id: 1022:43c8 Class: 0x0106 Numa: 0
0000:25:00.0 Id: 10ec:8168 Class: 0x0200 Numa: 0
0000:26:00.0 Id: 10de:1d01 Class: 0x0300 Numa: 0
0000:28:00.2 Id: 1022:7901 Class: 0x0106 Numa: 0
Highest SIMD level requested by all nodes in run: AVX2_128
SIMD instructions selected at compile time: SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.
The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
++++ 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 --- -------- --------
Input Parameters:
integrator = steep
tinit = 0
dt = 0.001
nsteps = 50000
init-step = 0
simulation-part = 1
comm-mode = Linear
nstcomm = 100
bd-fric = 0
ld-seed = 886987961
emtol = 1000
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 1000
nstcalcenergy = 100
nstenergy = 1000
nstxout-compressed = 0
compressed-x-precision = 1000
cutoff-scheme = Verlet
nstlist = 1
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = 0.005
rlist = 1
coulombtype = PME
coulomb-modifier = Potential-shift
rcoulomb-switch = 0
rcoulomb = 1
epsilon-r = 1
epsilon-rf = inf
vdw-type = Cut-off
vdw-modifier = Potential-shift
rvdw-switch = 0
rvdw = 1
DispCorr = No
table-extension = 1
fourierspacing = 0.12
fourier-nx = 60
fourier-ny = 60
fourier-nz = 60
pme-order = 4
ewald-rtol = 1e-05
ewald-rtol-lj = 0.001
lj-pme-comb-rule = Geometric
ewald-geometry = 0
epsilon-surface = 0
tcoupl = No
nsttcouple = -1
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
QMconstraints = 0
QMMMscheme = 0
MMChargeScaleFactor = 1
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
grpopts:
nrdf: 69717
ref-t: 0
tau-t: 0
annealing: No
annealing-npoints: 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 0
Initializing Domain Decomposition on 2 ranks
NOTE: disabling dynamic load balancing as it is only supported with dynamics, not with integrator 'steep'.
Dynamic load balancing: auto
Using update groups, nr 12604, average size 2.7 atoms, max. radius 0.084 nm
Minimum cell size due to atom displacement: 0.000 nm
Initial maximum distances in bonded interactions:
two-body bonded interactions: 0.443 nm, LJ-14, atoms 1156 1405
multi-body bonded interactions: 0.443 nm, Ryckaert-Bell., atoms 1156 1405
Minimum cell size due to bonded interactions: 0.487 nm
Using 0 separate PME ranks, as there are too few total
ranks for efficient splitting
Optimizing the DD grid for 2 cells with a minimum initial size of 0.487 nm
The maximum allowed number of cells is: X 14 Y 14 Z 14
Domain decomposition grid 2 x 1 x 1, separate PME ranks 0
PME domain decomposition: 2 x 1 x 1
Domain decomposition rank 0, coordinates 0 0 0
The initial number of communication pulses is: X 1
The initial domain decomposition cell size is: X 3.51 nm
The maximum allowed distance for atom groups involved in interactions is:
non-bonded interactions 1.168 nm
two-body bonded interactions (-rdd) 1.168 nm
multi-body bonded interactions (-rdd) 1.168 nm
Using 2 MPI threads
Using 1 OpenMP thread per tMPI thread
Pinning threads with an auto-selected logical core stride of 2
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 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Coulomb Ewald tables, spacing: 9.33e-04 size: 1073
Generated table with 1000 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1000 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1000 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Using SIMD 4x4 nonbonded short-range kernels
Using a 4x4 pair-list setup:
updated every 1 steps, buffer 0.000 nm, rlist 1.000 nm
Using geometric Lennard-Jones combination rule
Removing pbc first time
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------
Linking all bonded interactions to atoms
Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option.
Initiating Steepest Descents
Atom distribution over 2 domains: av 16938 stddev 156 min 16782 max 17094
Started Steepest Descents on rank 0 Fri Apr 16 23:51:38 2021
Steepest Descents:
Tolerance (Fmax) = 1.00000e+03
Number of steps = 50000
Step Time
0 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.58139e+03 1.73280e+03 2.64355e+02 2.05041e+03 3.71925e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.72917e+03 2.01653e+05 -5.70692e+05 1.38329e+04 -3.31128e+05
Pressure (bar)
4.00612e+04
DD step 0 load imb.: force 5.0%
Step Time
1 1.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29924e+03 1.71878e+03 2.57740e+02 2.04742e+03 3.72130e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.73024e+03 1.86216e+05 -5.71022e+05 1.38119e+04 -3.47219e+05
Pressure (bar)
3.68260e+04
Step Time
2 2.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.50248e+03 1.69419e+03 2.48530e+02 2.04774e+03 3.72617e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.72942e+03 1.65582e+05 -5.71886e+05 1.37428e+04 -3.69613e+05
Pressure (bar)
3.24863e+04
Step Time
3 3.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
5.56195e+03 1.71570e+03 2.23577e+02 2.05715e+03 3.73348e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.72494e+03 1.41174e+05 -5.73859e+05 1.35310e+04 -3.98137e+05
Pressure (bar)
2.72799e+04
Step Time
4 4.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.68636e+03 2.04214e+03 1.71567e+02 2.07586e+03 3.73178e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.72848e+03 1.19565e+05 -5.77770e+05 1.29760e+04 -4.26793e+05
Pressure (bar)
2.21617e+04
Step Time
5 5.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.18272e+03 2.00106e+03 1.43876e+02 1.97607e+03 3.69841e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.77096e+03 1.04434e+05 -5.84884e+05 1.17847e+04 -4.51892e+05
Pressure (bar)
1.75857e+04
Step Time
6 6.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
4.09247e+03 2.22890e+03 1.24725e+02 1.94073e+03 3.56324e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.72820e+03 9.98110e+04 -5.88761e+05 1.10354e+04 -4.58236e+05
Pressure (bar)
1.61546e+04
Step Time
7 7.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.43849e+03 1.83571e+03 1.20357e+02 1.92949e+03 3.57129e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.79804e+03 9.88671e+04 -5.90300e+05 1.08554e+04 -4.63885e+05
Pressure (bar)
1.57501e+04
Step Time
8 8.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.06832e+03 2.42117e+03 1.22324e+02 1.88105e+03 3.50602e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.72109e+03 9.64816e+04 -5.92827e+05 1.03259e+04 -4.64300e+05
Pressure (bar)
1.49626e+04
Step Time
9 9.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.24497e+03 2.12225e+03 1.18257e+02 1.90696e+03 3.51651e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.82024e+03 9.57529e+04 -5.94300e+05 1.02210e+04 -4.69596e+05
Pressure (bar)
1.45773e+04
Step Time
10 10.00000
Step Time
11 11.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.95958e+02 1.53758e+03 1.18257e+02 1.87698e+03 3.46691e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.76963e+03 9.49522e+04 -5.95105e+05 1.00072e+04 -4.74480e+05
Pressure (bar)
1.45507e+04
Step Time
12 12.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.41600e+03 1.96030e+03 1.15792e+02 1.87865e+03 3.46140e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.81597e+03 9.34371e+04 -5.97591e+05 9.69216e+03 -4.75814e+05
Pressure (bar)
1.38289e+04
Step Time
13 13.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.47332e+03 1.53197e+03 1.17218e+02 1.85494e+03 3.41184e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.77364e+03 9.27553e+04 -5.98381e+05 9.48833e+03 -4.79974e+05
Pressure (bar)
1.37894e+04
Step Time
14 14.00000
Step Time
15 15.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.29650e+02 1.49051e+03 1.15513e+02 1.85708e+03 3.41274e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.79391e+03 9.22640e+04 -5.99278e+05 9.39185e+03 -4.82323e+05
Pressure (bar)
1.36123e+04
Step Time
16 16.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.04227e+03 1.53164e+03 1.16319e+02 1.84170e+03 3.37130e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.77841e+03 9.12247e+04 -6.00912e+05 9.10786e+03 -4.83898e+05
Pressure (bar)
1.32531e+04
Step Time
17 17.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.09080e+03 1.51222e+03 1.14870e+02 1.84359e+03 3.38044e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.79862e+03 9.07810e+04 -6.01800e+05 9.02996e+03 -4.86248e+05
Pressure (bar)
1.30945e+04
Step Time
18 18.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.25082e+03 1.61750e+03 1.16856e+02 1.83180e+03 3.33764e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.78165e+03 9.00037e+04 -6.03079e+05 8.79713e+03 -4.86342e+05
Pressure (bar)
1.27996e+04
Step Time
19 19.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.24009e+03 1.63261e+03 1.15471e+02 1.83351e+03 3.35992e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80341e+03 8.95994e+04 -6.03962e+05 8.74147e+03 -4.88636e+05
Pressure (bar)
1.26558e+04
Step Time
20 20.00000
Step Time
21 21.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
5.26219e+02 1.36975e+03 1.15455e+02 1.82811e+03 3.32424e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.79305e+03 8.92612e+04 -6.04491e+05 8.62480e+03 -4.91648e+05
Pressure (bar)
1.26321e+04
Step Time
22 22.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.50296e+03 1.67537e+03 1.14642e+02 1.82112e+03 3.32685e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80409e+03 8.82276e+04 -6.06602e+05 8.38479e+03 -4.91745e+05
Pressure (bar)
1.21586e+04
Step Time
23 23.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.13513e+03 1.39052e+03 1.14405e+02 1.81681e+03 3.28277e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.79522e+03 8.78994e+04 -6.07144e+05 8.26256e+03 -4.95447e+05
Pressure (bar)
1.21417e+04
Step Time
24 24.00000
Step Time
25 25.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.83314e+02 1.37912e+03 1.13918e+02 1.81494e+03 3.29079e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80089e+03 8.75802e+04 -6.07839e+05 8.20009e+03 -4.96876e+05
Pressure (bar)
1.20475e+04
Step Time
26 26.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.88240e+03 1.43307e+03 1.13699e+02 1.81053e+03 3.25741e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.79546e+03 8.71015e+04 -6.08792e+05 8.04827e+03 -4.97350e+05
Pressure (bar)
1.18470e+04
Step Time
27 27.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.51750e+03 1.44632e+03 1.13699e+02 1.80899e+03 3.27575e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80419e+03 8.68069e+04 -6.09488e+05 8.00332e+03 -4.98711e+05
Pressure (bar)
1.17533e+04
Step Time
28 28.00000
Step Time
29 29.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.71915e+02 1.29299e+03 1.13014e+02 1.80681e+03 3.24953e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.79962e+03 8.65887e+04 -6.09897e+05 7.92491e+03 -5.00749e+05
Pressure (bar)
1.17272e+04
Step Time
30 30.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.18427e+03 1.46438e+03 1.12445e+02 1.80095e+03 3.24764e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80552e+03 8.57822e+04 -6.11749e+05 7.72835e+03 -5.01623e+05
Pressure (bar)
1.13792e+04
Step Time
31 31.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.85425e+02 1.29168e+03 1.11611e+02 1.79887e+03 3.21549e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80078e+03 8.55617e+04 -6.12174e+05 7.64448e+03 -5.04064e+05
Pressure (bar)
1.13555e+04
Step Time
32 32.00000
Step Time
33 33.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
5.51940e+02 1.29091e+03 1.11591e+02 1.79730e+03 3.22117e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80415e+03 8.53244e+04 -6.12750e+05 7.59541e+03 -5.05053e+05
Pressure (bar)
1.12809e+04
Step Time
34 34.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.04071e+03 1.30603e+03 1.10913e+02 1.79456e+03 3.19617e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80071e+03 8.50008e+04 -6.13476e+05 7.49141e+03 -5.05735e+05
Pressure (bar)
1.11497e+04
Step Time
35 35.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.22440e+02 1.31882e+03 1.11221e+02 1.79327e+03 3.20847e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80608e+03 8.47796e+04 -6.14052e+05 7.45310e+03 -5.06659e+05
Pressure (bar)
1.10750e+04
Step Time
36 36.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.73833e+03 1.35851e+03 1.10552e+02 1.79065e+03 3.17783e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80062e+03 8.44900e+04 -6.14701e+05 7.35169e+03 -5.06883e+05
Pressure (bar)
1.09468e+04
Step Time
37 37.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.71726e+03 1.39854e+03 1.11410e+02 1.78973e+03 3.20002e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80843e+03 8.42866e+04 -6.15276e+05 7.32691e+03 -5.07637e+05
Pressure (bar)
1.08717e+04
Step Time
38 38.00000
Step Time
39 39.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.03672e+02 1.22807e+03 1.10417e+02 1.78809e+03 3.17450e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80409e+03 8.41412e+04 -6.15569e+05 7.26855e+03 -5.09750e+05
Pressure (bar)
1.08767e+04
Step Time
40 40.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.44871e+03 1.41306e+03 1.10155e+02 1.78298e+03 3.17210e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80865e+03 8.34182e+04 -6.17490e+05 7.08402e+03 -5.10252e+05
Pressure (bar)
1.05391e+04
Step Time
41 41.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
5.85993e+02 1.22651e+03 1.08999e+02 1.78124e+03 3.14168e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80446e+03 8.32683e+04 -6.17801e+05 7.02084e+03 -5.12863e+05
Pressure (bar)
1.05448e+04
Step Time
42 42.00000
Step Time
43 43.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.30887e+02 1.23871e+03 1.09258e+02 1.78031e+03 3.14909e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80752e+03 8.30910e+04 -6.18308e+05 6.98491e+03 -5.13516e+05
Pressure (bar)
1.04836e+04
Step Time
44 44.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.32506e+02 1.24603e+03 1.08435e+02 1.77822e+03 3.12667e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80389e+03 8.28913e+04 -6.18812e+05 6.91430e+03 -5.14011e+05
Pressure (bar)
1.03982e+04
Step Time
45 45.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.06511e+03 1.27703e+03 1.09072e+02 1.77765e+03 3.14113e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80901e+03 8.27313e+04 -6.19310e+05 6.88876e+03 -5.14510e+05
Pressure (bar)
1.03346e+04
Step Time
46 46.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.63862e+03 1.30514e+03 1.08101e+02 1.77534e+03 3.11195e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80339e+03 8.25411e+04 -6.19782e+05 6.81466e+03 -5.14684e+05
Pressure (bar)
1.02454e+04
Step Time
47 47.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.98348e+03 1.37423e+03 1.09420e+02 1.77529e+03 3.13709e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.81107e+03 8.23979e+04 -6.20274e+05 6.80195e+03 -5.14884e+05
Pressure (bar)
1.01775e+04
Step Time
48 48.00000
Step Time
49 49.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.64374e+02 1.17834e+03 1.08195e+02 1.77358e+03 3.11137e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80662e+03 8.22939e+04 -6.20492e+05 6.75498e+03 -5.17200e+05
Pressure (bar)
1.02057e+04
Step Time
50 50.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.84454e+03 1.38168e+03 1.07811e+02 1.76864e+03 3.10675e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.81008e+03 8.16216e+04 -6.22579e+05 6.56896e+03 -5.17369e+05
Pressure (bar)
9.85913e+03
Step Time
51 51.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
5.50768e+02 1.17697e+03 1.06496e+02 1.76681e+03 3.07751e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80638e+03 8.15125e+04 -6.22819e+05 6.51827e+03 -5.20304e+05
Pressure (bar)
9.88686e+03
Step Time
52 52.00000
Step Time
53 53.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.23959e+02 1.19811e+03 1.06921e+02 1.76648e+03 3.08675e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80943e+03 8.13851e+04 -6.23259e+05 6.49311e+03 -5.20689e+05
Pressure (bar)
9.83764e+03
Step Time
54 54.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.16599e+02 1.20284e+03 1.05999e+02 1.76446e+03 3.06539e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80555e+03 8.12523e+04 -6.23634e+05 6.44055e+03 -5.21080e+05
Pressure (bar)
9.77823e+03
Step Time
55 55.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.23430e+03 1.24735e+03 1.06856e+02 1.76454e+03 3.08209e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.81078e+03 8.11418e+04 -6.24061e+05 6.42485e+03 -5.21248e+05
Pressure (bar)
9.72395e+03
Step Time
56 56.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.66286e+03 1.27168e+03 1.05696e+02 1.76210e+03 3.05329e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80492e+03 8.10109e+04 -6.24421e+05 6.36704e+03 -5.21382e+05
Pressure (bar)
9.65691e+03
Step Time
57 57.00000
Step Time
58 58.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.34499e+02 1.13960e+03 1.06077e+02 1.76217e+03 3.06250e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80862e+03 8.09537e+04 -6.24629e+05 6.36000e+03 -5.23202e+05
Pressure (bar)
9.68752e+03
Step Time
59 59.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.16084e+03 1.27012e+03 1.04250e+02 1.75588e+03 3.02649e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80296e+03 8.04163e+04 -6.26456e+05 6.17264e+03 -5.23747e+05
Pressure (bar)
9.40744e+03
Step Time
60 60.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
4.26369e+02 1.14048e+03 1.04910e+02 1.75665e+03 3.04018e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.81022e+03 8.03647e+04 -6.26705e+05 6.17238e+03 -5.25889e+05
Pressure (bar)
9.43146e+03
Step Time
61 61.00000
Step Time
62 62.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.02887e+02 1.14242e+03 1.04180e+02 1.75483e+03 3.02466e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.80680e+03 8.02588e+04 -6.27048e+05 6.13044e+03 -5.26224e+05
Pressure (bar)
9.38839e+03
Step Time
63 63.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.70989e+02 1.16102e+03 1.04643e+02 1.75491e+03 3.03504e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
7.81070e+03 8.01806e+04 -6.27394e+05 6.11554e+03 -5.26561e+05