The gromacs run. It is strange because the spce ibi did not take as long.
I have attached my md.log file. After 2.5 hours, only 11999 steps were
completed for a 3000 molecule simulation...
On Friday, April 2, 2021 at 8:47:18 AM UTC-4 Christoph Junghans wrote:
> On Thu, Apr 1, 2021 at 21:57 Satyen Dhamankar <[email protected]> wrote:
>
>> Hello,
>>
>> I have been running the propane IBI tutorial for propane. The IBI for
>> propane takes quite some time to run. Step_001 has taken more than an hour
>> to complete.
>>
>> This is the slurm script I have used to run this job:
>>
>> #!/bin/bash
>> #
>> #SBATCH --job-name=R1.5-CG # create a short name for your job
>> #SBATCH --qos=vshort # _quality of service_
>> #SBATCH --nodes=1 # node count
>> #SBATCH --ntasks-per-node=12 # number of tasks per node
>> #SBATCH --cpus-per-task=1 # cpu-cores per task (>1 if multi-threaded
>> tasks)
>> #SBATCH --mem=10GB # total memory requested
>> ##SBATCH --mem-per-cpu=4G # memory per cpu-core (4G per cpu-core is
>> default)
>> #SBATCH --gres=gpu:1 # number of gpurs per node
>> #SBATCH --time=2:30:00 # total run time limit (HH:MM:SS)
>> #SBATCH --mail-type=all # send email on job start, end, and fail
>> module purge
>> module load intel/19.0/64/19.0.5.281 # for running gromacs
>> module load rh/devtoolset/7
>> module load intel-mkl/2019.5/5/64
>> module load cmake/3.x
>> # run the job
>> set -e
>> # keep track of the last executed command
>> trap 'last_command=$current_command; current_command=$BASH_COMMAND' DEBUG
>> # echo an error message before exiting
>> #trap 'echo "\"${last_command\" command filed with exit code $?." ' EXIT
>> bash run.sh
>>
>> Is taking such a long time for a sample IBI run normal?
>>
> Where does it get stuck? In the gromacs run or after that?
>
> Christoph
>
>> --
>> Join us on Slack: https://join.slack.com/t/votca/signup
>> ---
>> You received this message because you are subscribed to the Google Groups
>> "votca" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to [email protected].
>> To view this discussion on the web visit
>> https://groups.google.com/d/msgid/votca/dadf2e09-20dd-4e63-8eaf-f748a3d390a3n%40googlegroups.com
>>
>> <https://groups.google.com/d/msgid/votca/dadf2e09-20dd-4e63-8eaf-f748a3d390a3n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
--
Join us on Slack: https://join.slack.com/t/votca/signup
---
You received this message because you are subscribed to the Google Groups
"votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email
to [email protected].
To view this discussion on the web visit
https://groups.google.com/d/msgid/votca/0847a33c-636b-4a09-82c0-4fdd5a63c1e5n%40googlegroups.com.
:-) GROMACS - gmx mdrun, 2019.6 (-:
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
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) 2001-2018, 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 2019.6
Executable:
/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/gromacs-2019.6-wvxzlhzyintqh2zawnprtsmoeaazrxi7/bin/gmx
Data prefix:
/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/gromacs-2019.6-wvxzlhzyintqh2zawnprtsmoeaazrxi7
Working dir: /home/satyend/software/votca/csg-tutorials/propane/ibi/step_001
Process ID: 25328
Command line:
gmx mdrun -s topol.tpr -c confout.gro -o traj.trr -x traj.xtc -tableb
table_a1.xvg table_b1.xvg
GROMACS version: 2019.6
Precision: single
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-3.3.9-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: hwloc-2.4.1
Tracing support: disabled
C compiler: /home/satyend/software/spack/lib/spack/env/gcc/gcc GNU 9.3.1
C compiler flags: -mavx2 -mfma -O2 -g -DNDEBUG -funroll-all-loops
-fexcess-precision=fast
C++ compiler: /home/satyend/software/spack/lib/spack/env/gcc/g++ GNU 9.3.1
C++ compiler flags: -mavx2 -mfma -std=c++11 -O2 -g -DNDEBUG
-funroll-all-loops -fexcess-precision=fast
Running on 1 node with total 28 cores, 28 logical cores
Hardware detected:
CPU info:
Vendor: Intel
Brand: Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz
Family: 6 Model: 79 Stepping: 1
Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf
mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2
sse3 sse4.1 sse4.2 ssse3 tdt x2apic
Hardware topology: Only logical processor count
++++ 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.3685922
-------- -------- --- Thank You --- -------- --------
Non-default thread affinity set, disabling internal thread affinity
Multiple energy groups is not implemented for GPUs, falling back to the CPU.
For better performance, run on the GPU without energy groups and then do gmx
mdrun -rerun option on the trajectory with an energy group .tpr file.
Input Parameters:
integrator = sd
tinit = 0
dt = 0.002
nsteps = 1000000
init-step = 0
simulation-part = 1
comm-mode = Linear
nstcomm = 100
bd-fric = 0
ld-seed = 1993
emtol = 10
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 100
nstcalcenergy = 100
nstenergy = 100
nstxout-compressed = 100
compressed-x-precision = 1000
cutoff-scheme = Group
nstlist = 1
ns-type = Grid
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = 0.005
rlist = 1.5
coulombtype = Cut-off
coulomb-modifier = None
rcoulomb-switch = 0
rcoulomb = 1.5
epsilon-r = 1
epsilon-rf = 1
vdw-type = User
vdw-modifier = None
rvdw-switch = 0
rvdw = 1.5
DispCorr = EnerPres
table-extension = 0
fourierspacing = 0.12
fourier-nx = 0
fourier-ny = 0
fourier-nz = 0
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 = 0.5
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 = 2
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
grpopts:
nrdf: 8997
ref-t: 200
tau-t: 1
annealing: No
annealing-npoints: 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 2 2
energygrp-flags[ 1]: 2 2
Initializing Domain Decomposition on 28 ranks
Dynamic load balancing: locked
Minimum cell size due to atom displacement: 0.004 nm
Initial maximum distances in bonded interactions:
two-body bonded interactions: 0.177 nm, Tab. Bonds, atoms 2834 2835
multi-body bonded interactions: 0.287 nm, Tab. Angles, atoms 2575 2577
Minimum cell size due to bonded interactions: 0.316 nm
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 28 cells with a minimum initial size of 0.394 nm
The maximum allowed number of cells is: X 12 Y 13 Z 11
Domain decomposition grid 4 x 7 x 1, separate PME ranks 0
Domain decomposition rank 0, coordinates 0 0 0
The initial number of communication pulses is: X 2 Y 3
The initial domain decomposition cell size is: X 1.24 nm Y 0.73 nm
The maximum allowed distance for atoms involved in interactions is:
non-bonded interactions 1.500 nm
two-body bonded interactions (-rdd) 1.500 nm
multi-body bonded interactions (-rdd) 0.734 nm
When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 3 Y 3
The minimum size for domain decomposition cells is 0.511 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.41 Y 0.70
The maximum allowed distance for atoms involved in interactions is:
non-bonded interactions 1.500 nm
two-body bonded interactions (-rdd) 1.500 nm
multi-body bonded interactions (-rdd) 0.511 nm
Using 28 MPI threads
NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be
removed in a future release when 'verlet' supports all interaction forms.
System total charge: 0.000
Potential shift: LJ r^-12: 0.000e+00 r^-6: 0.000e+00, Coulomb -0e+00
Table routines are used for coulomb: false
Table routines are used for vdw: true
Cut-off's: NS: 1.5 Coulomb: 1.5 LJ: 1.5
Long Range LJ corr.: <C6> 1.0000e+00
Read user tables from table_A_A.xvg with 1251 data points.
Tabscale = 500 points/nm
Generated table with 750 data points for COUL.
Tabscale = 500 points/nm
Read user tables from table_A_B.xvg with 1251 data points.
Tabscale = 500 points/nm
Generated table with 750 data points for COUL.
Tabscale = 500 points/nm
Read user tables from table_B_B.xvg with 1251 data points.
Tabscale = 500 points/nm
Generated table with 750 data points for COUL.
Tabscale = 500 points/nm
Read user tables from table.xvg with 1501 data points.
Tabscale = 500 points/nm
NOTE: All elements in table table.xvg are zero
Generated table with 750 data points for COUL.
Tabscale = 500 points/nm
Read user tables from table_b1.xvg with 301 data points.
Tabscale = 1000 points/nm
Generating forces for table 1, boundary conditions: V''' at 0, V''' at 0.3
Read user tables from table_a1.xvg with 3601 data points.
Generating forces for table 1, boundary conditions: V''' at 0, V''' at 180
WARNING: using dispersion correction with user tables
Removing pbc first time
Linking all bonded interactions to atoms
Intra-simulation communication will occur every 1 steps.
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 ++++
N. Goga and A. J. Rzepiela and A. H. de Vries and S. J. Marrink and H. J. C.
Berendsen
Efficient Algorithms for Langevin and DPD Dynamics
J. Chem. Theory Comput. 8 (2012) pp. 3637--3649
-------- -------- --- Thank You --- -------- --------
There are: 3000 Atoms
Atom distribution over 28 domains: av 107 stddev 7 min 95 max 117
Grid: 5 x 7 x 6 cells
Initial temperature: 199.98 K
Started mdrun on rank 0 Thu Apr 1 23:11:17 2021
Step Time
0 0.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.70761e+03 7.88965e+02 1.10263e+04 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.48774e+04 7.57853e+03 -2.72989e+04 2.02620e+02 -1.39299e+04
Pressure (bar)
-9.40326e+03
DD step 1 load imb.: force 980.0%
step 2 Turning on dynamic load balancing, because the performance loss due to
load imbalance is 2.7 %.
step 21 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 28 domains: av 107 stddev 7 min 97 max 117
DD step 99 load imb.: force 8.0%
Step Time
100 0.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.91625e+03 7.87249e+02 9.90779e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.57891e+04 8.30000e+03 -2.74891e+04 2.21910e+02 -1.39299e+04
Pressure (bar)
-8.77650e+03
DD step 199 load imb.: force 5.5%
Step Time
200 0.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65776e+03 8.14195e+02 9.24975e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.66787e+04 8.76629e+03 -2.79124e+04 2.34376e+02 -1.39299e+04
Pressure (bar)
-8.76833e+03
DD step 299 load imb.: force 6.8%
Step Time
300 0.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.66256e+03 7.86330e+02 8.84042e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.71111e+04 8.60395e+03 -2.85071e+04 2.30036e+02 -1.39299e+04
Pressure (bar)
-8.82731e+03
DD step 399 load imb.: force 6.0%
Step Time
400 0.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.85896e+03 7.98552e+02 8.78962e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.69532e+04 8.07412e+03 -2.88791e+04 2.15870e+02 -1.39299e+04
Pressure (bar)
-8.99298e+03
DD step 499 load imb.: force 8.0%
Step Time
500 1.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67032e+03 7.93772e+02 8.62544e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.73108e+04 8.12903e+03 -2.91818e+04 2.17339e+02 -1.39299e+04
Pressure (bar)
-9.16905e+03
DD step 599 load imb.: force 3.9%
Step Time
600 1.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69409e+03 8.55319e+02 8.41843e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.74325e+04 8.08065e+03 -2.93519e+04 2.16045e+02 -1.39299e+04
Pressure (bar)
-9.54611e+03
DD step 699 load imb.: force 4.4%
Step Time
700 1.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.73476e+03 8.54204e+02 8.21611e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.75953e+04 8.00612e+03 -2.95892e+04 2.14052e+02 -1.39299e+04
Pressure (bar)
-9.00295e+03
DD step 799 load imb.: force 4.8%
Step Time
800 1.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.68203e+03 8.65149e+02 8.12479e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.77284e+04 8.08682e+03 -2.96416e+04 2.16210e+02 -1.39299e+04
Pressure (bar)
-8.90615e+03
DD step 899 load imb.: force 6.7%
Step Time
900 1.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.72364e+03 8.63618e+02 8.05172e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.77614e+04 8.06679e+03 -2.96946e+04 2.15674e+02 -1.39299e+04
Pressure (bar)
-9.59519e+03
DD step 999 load imb.: force 5.5%
Step Time
1000 2.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69492e+03 8.36701e+02 8.00240e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.78663e+04 7.88435e+03 -2.99820e+04 2.10797e+02 -1.39299e+04
Pressure (bar)
-9.57725e+03
DD step 1099 load imb.: force 8.2%
Step Time
1100 2.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.72471e+03 8.69411e+02 7.88625e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.79200e+04 7.82369e+03 -3.00963e+04 2.09175e+02 -1.39299e+04
Pressure (bar)
-9.40069e+03
DD step 1199 load imb.: force 6.0%
Step Time
1200 2.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.72153e+03 7.88802e+02 7.77310e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.81169e+04 7.93725e+03 -3.01797e+04 2.12211e+02 -1.39299e+04
Pressure (bar)
-9.64971e+03
Writing checkpoint, step 1201 at Thu Apr 1 23:26:18 2021
DD step 1299 load imb.: force 7.0%
Step Time
1300 2.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69659e+03 8.29766e+02 7.78274e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.80913e+04 7.73656e+03 -3.03547e+04 2.06845e+02 -1.39299e+04
Pressure (bar)
-9.26961e+03
DD step 1399 load imb.: force 4.6%
Step Time
1400 2.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.62213e+03 8.19790e+02 7.80786e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.81506e+04 7.72145e+03 -3.04291e+04 2.06442e+02 -1.39299e+04
Pressure (bar)
-9.36210e+03
DD step 1499 load imb.: force 6.4%
Step Time
1500 3.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.71417e+03 8.24694e+02 7.70830e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.81532e+04 7.64592e+03 -3.05073e+04 2.04422e+02 -1.39299e+04
Pressure (bar)
-9.53948e+03
DD step 1599 load imb.: force 6.0%
Step Time
1600 3.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67521e+03 8.67725e+02 7.56711e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.82903e+04 7.53367e+03 -3.07567e+04 2.01421e+02 -1.39299e+04
Pressure (bar)
-9.44082e+03
DD step 1699 load imb.: force 6.7%
Step Time
1700 3.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.70646e+03 7.62173e+02 7.54383e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.83879e+04 7.68180e+03 -3.07061e+04 2.05381e+02 -1.39299e+04
Pressure (bar)
-9.58879e+03
DD step 1799 load imb.: force 4.1%
Step Time
1800 3.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.62034e+03 8.75618e+02 7.48642e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.84180e+04 7.66030e+03 -3.07577e+04 2.04807e+02 -1.39299e+04
Pressure (bar)
-9.55047e+03
DD step 1899 load imb.: force 5.5%
Step Time
1900 3.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.72098e+03 8.06668e+02 7.44764e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.84251e+04 7.49039e+03 -3.09347e+04 2.00264e+02 -1.39299e+04
Pressure (bar)
-9.43172e+03
DD step 1999 load imb.: force 5.6%
Step Time
2000 4.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.61640e+03 8.51180e+02 7.35004e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.85827e+04 7.51088e+03 -3.10719e+04 2.00812e+02 -1.39299e+04
Pressure (bar)
-9.94386e+03
DD step 2099 load imb.: force 4.1%
Step Time
2100 4.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.68168e+03 8.05366e+02 7.34642e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.85669e+04 7.55622e+03 -3.10107e+04 2.02024e+02 -1.39299e+04
Pressure (bar)
-9.70158e+03
DD step 2199 load imb.: force 6.0%
Step Time
2200 4.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69354e+03 9.00478e+02 7.28345e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.85229e+04 7.49143e+03 -3.10315e+04 2.00292e+02 -1.39299e+04
Pressure (bar)
-9.37283e+03
DD step 2299 load imb.: force 4.8%
Step Time
2300 4.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.60985e+03 7.94966e+02 7.20603e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87895e+04 7.57451e+03 -3.12150e+04 2.02513e+02 -1.39299e+04
Pressure (bar)
-9.03806e+03
Writing checkpoint, step 2393 at Thu Apr 1 23:41:18 2021
DD step 2399 load imb.: force 7.8%
Step Time
2400 4.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67845e+03 8.64264e+02 7.26420e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.85935e+04 7.45440e+03 -3.11391e+04 1.99302e+02 -1.39299e+04
Pressure (bar)
-9.62430e+03
DD step 2499 load imb.: force 6.1%
Step Time
2500 5.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.62807e+03 8.18494e+02 7.31172e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.86421e+04 7.49812e+03 -3.11440e+04 2.00470e+02 -1.39299e+04
Pressure (bar)
-9.99059e+03
DD step 2599 load imb.: force 8.3%
Step Time
2600 5.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.56244e+03 8.58544e+02 7.42591e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.85535e+04 7.54360e+03 -3.10099e+04 2.01687e+02 -1.39299e+04
Pressure (bar)
-9.49998e+03
DD step 2699 load imb.: force 5.9%
Step Time
2700 5.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65926e+03 8.09147e+02 7.31461e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.86173e+04 7.64770e+03 -3.09696e+04 2.04470e+02 -1.39299e+04
Pressure (bar)
-9.20496e+03
DD step 2799 load imb.: force 3.8%
Step Time
2800 5.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64166e+03 8.32058e+02 7.15967e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87670e+04 7.58198e+03 -3.11850e+04 2.02713e+02 -1.39299e+04
Pressure (bar)
-9.77655e+03
DD step 2899 load imb.: force 6.1%
Step Time
2900 5.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.55934e+03 8.27245e+02 7.27901e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87348e+04 7.60078e+03 -3.11340e+04 2.03215e+02 -1.39299e+04
Pressure (bar)
-1.00443e+04
DD step 2999 load imb.: force 4.1%
Step Time
3000 6.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.57964e+03 8.79288e+02 7.31217e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.86293e+04 7.49866e+03 -3.11306e+04 2.00485e+02 -1.39299e+04
Pressure (bar)
-9.88901e+03
DD step 3099 load imb.: force 6.6%
Step Time
3100 6.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64342e+03 7.63312e+02 7.25194e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87417e+04 7.41784e+03 -3.13238e+04 1.98324e+02 -1.39299e+04
Pressure (bar)
-9.23644e+03
DD step 3199 load imb.: force 4.1%
Step Time
3200 6.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.62410e+03 8.33075e+02 7.19120e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87520e+04 7.43670e+03 -3.13153e+04 1.98828e+02 -1.39299e+04
Pressure (bar)
-9.27339e+03
DD step 3299 load imb.: force 4.3%
Step Time
3300 6.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.59852e+03 7.52211e+02 7.21164e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88380e+04 7.48616e+03 -3.13518e+04 2.00151e+02 -1.39299e+04
Pressure (bar)
-9.78895e+03
DD step 3399 load imb.: force 6.2%
Step Time
3400 6.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65578e+03 8.45798e+02 7.16952e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87293e+04 7.42769e+03 -3.13016e+04 1.98587e+02 -1.39299e+04
Pressure (bar)
-9.89580e+03
DD step 3499 load imb.: force 6.0%
Step Time
3500 7.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69409e+03 7.53924e+02 7.07385e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88785e+04 7.70012e+03 -3.11784e+04 2.05871e+02 -1.39299e+04
Pressure (bar)
-9.69698e+03
Writing checkpoint, step 3585 at Thu Apr 1 23:56:18 2021
DD step 3599 load imb.: force 5.6%
Step Time
3600 7.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64537e+03 7.73241e+02 7.18747e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87943e+04 7.45678e+03 -3.13375e+04 1.99365e+02 -1.39299e+04
Pressure (bar)
-9.52541e+03
DD step 3699 load imb.: force 8.8%
Step Time
3700 7.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67766e+03 7.36865e+02 7.15929e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88265e+04 7.53646e+03 -3.12901e+04 2.01495e+02 -1.39299e+04
Pressure (bar)
-9.48568e+03
DD step 3799 load imb.: force 6.3%
Step Time
3800 7.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.70998e+03 8.01003e+02 7.16934e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87200e+04 7.43386e+03 -3.12862e+04 1.98752e+02 -1.39299e+04
Pressure (bar)
-9.67452e+03
DD step 3899 load imb.: force 5.7%
Step Time
3900 7.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.77176e+03 7.85981e+02 7.19319e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.86494e+04 7.37851e+03 -3.12709e+04 1.97273e+02 -1.39299e+04
Pressure (bar)
-9.69125e+03
DD step 3999 load imb.: force 6.0%
Step Time
4000 8.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.53165e+03 7.40962e+02 7.23579e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88920e+04 7.65448e+03 -3.12375e+04 2.04651e+02 -1.39299e+04
Pressure (bar)
-9.63117e+03
DD step 4099 load imb.: force 6.3%
Step Time
4100 8.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.70051e+03 8.19024e+02 7.12575e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87551e+04 7.50889e+03 -3.12462e+04 2.00759e+02 -1.39299e+04
Pressure (bar)
-9.56844e+03
DD step 4199 load imb.: force 7.8%
Step Time
4200 8.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67030e+03 7.58505e+02 7.15680e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88148e+04 7.41321e+03 -3.14016e+04 1.98200e+02 -1.39299e+04
Pressure (bar)
-9.74000e+03
DD step 4299 load imb.: force 5.0%
Step Time
4300 8.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.60264e+03 8.29571e+02 7.29104e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.86771e+04 7.32947e+03 -3.13476e+04 1.95961e+02 -1.39299e+04
Pressure (bar)
-9.32174e+03
DD step 4399 load imb.: force 5.7%
Step Time
4400 8.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.71724e+03 7.70157e+02 7.16530e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87477e+04 7.35753e+03 -3.13901e+04 1.96712e+02 -1.39299e+04
Pressure (bar)
-9.59195e+03
DD step 4499 load imb.: force 5.6%
Step Time
4500 9.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65134e+03 8.16837e+02 7.15712e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87751e+04 7.36250e+03 -3.14126e+04 1.96845e+02 -1.39299e+04
Pressure (bar)
-9.73445e+03
DD step 4599 load imb.: force 7.5%
Step Time
4600 9.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65639e+03 7.23138e+02 7.14233e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88785e+04 7.42202e+03 -3.14565e+04 1.98436e+02 -1.39299e+04
Pressure (bar)
-9.61119e+03
DD step 4699 load imb.: force 7.7%
Step Time
4700 9.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.66352e+03 8.09554e+02 7.17687e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87504e+04 7.34433e+03 -3.14061e+04 1.96359e+02 -1.39299e+04
Pressure (bar)
-9.66764e+03
Writing checkpoint, step 4792 at Fri Apr 2 00:11:18 2021
DD step 4799 load imb.: force 6.8%
Step Time
4800 9.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64369e+03 7.57958e+02 7.35604e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.86427e+04 7.33212e+03 -3.13106e+04 1.96032e+02 -1.39299e+04
Pressure (bar)
-9.55520e+03
DD step 4899 load imb.: force 9.2%
Step Time
4900 9.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.61596e+03 7.87851e+02 7.11128e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88853e+04 7.44851e+03 -3.14368e+04 1.99144e+02 -1.39299e+04
Pressure (bar)
-9.42921e+03
DD step 4999 load imb.: force 7.9%
Step Time
5000 10.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67563e+03 8.22326e+02 7.06217e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88402e+04 7.31945e+03 -3.15208e+04 1.95694e+02 -1.39299e+04
Pressure (bar)
-9.59571e+03
DD step 5099 load imb.: force 5.7%
Step Time
5100 10.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.56548e+03 8.58641e+02 7.06037e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89159e+04 7.28447e+03 -3.16314e+04 1.94758e+02 -1.39299e+04
Pressure (bar)
-9.98638e+03
DD step 5199 load imb.: force 6.3%
Step Time
5200 10.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.60769e+03 8.54822e+02 7.23291e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87049e+04 7.16929e+03 -3.15356e+04 1.91679e+02 -1.39299e+04
Pressure (bar)
-1.00296e+04
DD step 5299 load imb.: force 6.4%
Step Time
5300 10.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65512e+03 8.30194e+02 7.11538e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87997e+04 7.29422e+03 -3.15054e+04 1.95019e+02 -1.39299e+04
Pressure (bar)
-9.73023e+03
DD step 5399 load imb.: force 6.0%
Step Time
5400 10.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.57315e+03 8.75715e+02 7.03260e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89189e+04 7.53589e+03 -3.13830e+04 2.01480e+02 -1.39299e+04
Pressure (bar)
-9.31611e+03
DD step 5499 load imb.: force 4.6%
Step Time
5500 11.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.66370e+03 8.26883e+02 7.14998e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87598e+04 7.32149e+03 -3.14383e+04 1.95748e+02 -1.39299e+04
Pressure (bar)
-9.51748e+03
DD step 5599 load imb.: force 5.5%
Step Time
5600 11.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.62416e+03 8.04113e+02 7.09518e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88769e+04 7.51329e+03 -3.13636e+04 2.00876e+02 -1.39299e+04
Pressure (bar)
-9.84440e+03
DD step 5699 load imb.: force 4.1%
Step Time
5700 11.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.63409e+03 8.24943e+02 7.01553e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89258e+04 7.45904e+03 -3.14668e+04 1.99426e+02 -1.39299e+04
Pressure (bar)
-9.74963e+03
DD step 5799 load imb.: force 5.5%
Step Time
5800 11.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.61466e+03 7.92934e+02 7.11754e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88752e+04 7.43307e+03 -3.14422e+04 1.98731e+02 -1.39299e+04
Pressure (bar)
-9.57650e+03
DD step 5899 load imb.: force 6.9%
Step Time
5900 11.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.75412e+03 7.83461e+02 7.11492e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87479e+04 7.30195e+03 -3.14459e+04 1.95226e+02 -1.39299e+04
Pressure (bar)
-9.54778e+03
DD step 5999 load imb.: force 8.3%
Step Time
6000 12.00000
Writing checkpoint, step 6000 at Fri Apr 2 00:26:19 2021
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67938e+03 8.23633e+02 7.07237e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88250e+04 7.54068e+03 -3.12843e+04 2.01608e+02 -1.39299e+04
Pressure (bar)
-9.62784e+03
DD step 6099 load imb.: force 4.6%
Step Time
6100 12.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69631e+03 8.46450e+02 7.09841e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87592e+04 7.46570e+03 -3.12935e+04 1.99604e+02 -1.39299e+04
Pressure (bar)
-9.74560e+03
DD step 6199 load imb.: force 5.7%
Step Time
6200 12.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67153e+03 8.63515e+02 7.08881e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87765e+04 7.51580e+03 -3.12607e+04 2.00943e+02 -1.39299e+04
Pressure (bar)
-9.90261e+03
DD step 6299 load imb.: force 5.7%
Step Time
6300 12.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.62259e+03 8.50540e+02 7.14621e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87810e+04 7.50146e+03 -3.12796e+04 2.00560e+02 -1.39299e+04
Pressure (bar)
-9.86766e+03
DD step 6399 load imb.: force 5.6%
Step Time
6400 12.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.68933e+03 8.61295e+02 6.99238e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88574e+04 7.44392e+03 -3.14134e+04 1.99021e+02 -1.39299e+04
Pressure (bar)
-9.48544e+03
DD step 6499 load imb.: force 7.1%
Step Time
6500 13.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64231e+03 8.19273e+02 7.09132e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88475e+04 7.52162e+03 -3.13258e+04 2.01099e+02 -1.39299e+04
Pressure (bar)
-9.33288e+03
DD step 6599 load imb.: force 7.1%
Step Time
6600 13.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.76816e+03 8.25978e+02 7.07605e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87302e+04 7.50256e+03 -3.12276e+04 2.00589e+02 -1.39299e+04
Pressure (bar)
-9.79581e+03
DD step 6699 load imb.: force 9.1%
Step Time
6700 13.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.58719e+03 8.25327e+02 7.01277e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89751e+04 7.74726e+03 -3.12278e+04 2.07132e+02 -1.39299e+04
Pressure (bar)
-9.86148e+03
DD step 6799 load imb.: force 6.7%
Step Time
6800 13.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.71639e+03 8.17320e+02 7.14864e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87180e+04 7.40946e+03 -3.13086e+04 1.98100e+02 -1.39299e+04
Pressure (bar)
-9.87171e+03
DD step 6899 load imb.: force 8.1%
Step Time
6900 13.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.62450e+03 8.31228e+02 7.19482e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87498e+04 7.57643e+03 -3.11734e+04 2.02564e+02 -1.39299e+04
Pressure (bar)
-9.39528e+03
DD step 6999 load imb.: force 5.1%
Step Time
7000 14.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.59135e+03 8.55135e+02 7.14712e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88068e+04 7.52404e+03 -3.12827e+04 2.01164e+02 -1.39299e+04
Pressure (bar)
-9.42911e+03
DD step 7099 load imb.: force 4.7%
Step Time
7100 14.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64220e+03 8.29225e+02 7.09360e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88353e+04 7.40164e+03 -3.14337e+04 1.97891e+02 -1.39299e+04
Pressure (bar)
-9.75411e+03
DD step 7199 load imb.: force 6.4%
Step Time
7200 14.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.50663e+03 8.61621e+02 7.06895e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89632e+04 7.60521e+03 -3.13579e+04 2.03334e+02 -1.39299e+04
Pressure (bar)
-1.00727e+04
Writing checkpoint, step 7210 at Fri Apr 2 00:41:18 2021
DD step 7299 load imb.: force 8.8%
Step Time
7300 14.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67649e+03 8.13394e+02 7.22707e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.86834e+04 7.39637e+03 -3.12870e+04 1.97750e+02 -1.39299e+04
Pressure (bar)
-9.83094e+03
DD step 7399 load imb.: force 7.4%
Step Time
7400 14.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.56714e+03 9.15117e+02 7.15642e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87617e+04 7.50174e+03 -3.12599e+04 2.00567e+02 -1.39299e+04
Pressure (bar)
-9.56928e+03
DD step 7499 load imb.: force 7.0%
Step Time
7500 15.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.70846e+03 7.81747e+02 7.07904e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88311e+04 7.54689e+03 -3.12842e+04 2.01774e+02 -1.39299e+04
Pressure (bar)
-9.47850e+03
DD step 7599 load imb.: force 3.6%
Step Time
7600 15.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.66358e+03 8.68979e+02 7.11188e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87559e+04 7.50370e+03 -3.12522e+04 2.00620e+02 -1.39299e+04
Pressure (bar)
-9.75126e+03
DD step 7699 load imb.: force 6.0%
Step Time
7700 15.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.63997e+03 7.87035e+02 7.08907e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88843e+04 7.58818e+03 -3.12961e+04 2.02878e+02 -1.39299e+04
Pressure (bar)
-9.90600e+03
DD step 7799 load imb.: force 5.3%
Step Time
7800 15.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69621e+03 8.32141e+02 7.13264e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87394e+04 7.43134e+03 -3.13080e+04 1.98685e+02 -1.39299e+04
Pressure (bar)
-9.63325e+03
DD step 7899 load imb.: force 5.7%
Step Time
7900 15.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.70031e+03 8.17214e+02 7.03817e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88447e+04 7.60168e+03 -3.12430e+04 2.03239e+02 -1.39299e+04
Pressure (bar)
-9.40068e+03
DD step 7999 load imb.: force 6.9%
Step Time
8000 16.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.63196e+03 8.37420e+02 7.01435e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89166e+04 7.57738e+03 -3.13393e+04 2.02590e+02 -1.39299e+04
Pressure (bar)
-9.68214e+03
DD step 8099 load imb.: force 6.3%
Step Time
8100 16.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64705e+03 7.81833e+02 7.19393e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87775e+04 7.51616e+03 -3.12614e+04 2.00953e+02 -1.39299e+04
Pressure (bar)
-9.77740e+03
DD step 8199 load imb.: force 4.5%
Step Time
8200 16.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.63199e+03 8.43501e+02 7.11435e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88105e+04 7.51984e+03 -3.12907e+04 2.01051e+02 -1.39299e+04
Pressure (bar)
-9.64051e+03
DD step 8299 load imb.: force 6.6%
Step Time
8300 16.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.66108e+03 7.96761e+02 7.12119e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88213e+04 7.58138e+03 -3.12399e+04 2.02697e+02 -1.39299e+04
Pressure (bar)
-9.62556e+03
Writing checkpoint, step 8380 at Fri Apr 2 00:56:19 2021
DD step 8399 load imb.: force 4.7%
Step Time
8400 16.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.66642e+03 8.41987e+02 7.17302e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87189e+04 7.40133e+03 -3.13176e+04 1.97883e+02 -1.39299e+04
Pressure (bar)
-9.61782e+03
DD step 8499 load imb.: force 8.8%
Step Time
8500 17.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64966e+03 7.35957e+02 7.07534e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89394e+04 7.57846e+03 -3.13609e+04 2.02618e+02 -1.39299e+04
Pressure (bar)
-9.69725e+03
DD step 8599 load imb.: force 6.2%
Step Time
8600 17.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65780e+03 8.46759e+02 7.16213e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.87337e+04 7.35851e+03 -3.13752e+04 1.96738e+02 -1.39299e+04
Pressure (bar)
-9.66144e+03
DD step 8699 load imb.: force 4.8%
Step Time
8700 17.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65851e+03 7.31512e+02 7.14669e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88636e+04 7.56636e+03 -3.12973e+04 2.02295e+02 -1.39299e+04
Pressure (bar)
-9.42137e+03
DD step 8799 load imb.: force 4.9%
Step Time
8800 17.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.64556e+03 8.70418e+02 7.03579e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88486e+04 7.43258e+03 -3.14160e+04 1.98718e+02 -1.39299e+04
Pressure (bar)
-9.79930e+03
DD step 8899 load imb.: force 7.3%
Step Time
8900 17.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.73928e+03 8.01802e+02 7.00551e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88538e+04 7.59573e+03 -3.12580e+04 2.03080e+02 -1.39299e+04
Pressure (bar)
-1.00926e+04
DD step 8999 load imb.: force 5.6%
Step Time
9000 18.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.63140e+03 8.81251e+02 6.92046e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89672e+04 7.68554e+03 -3.12817e+04 2.05481e+02 -1.39299e+04
Pressure (bar)
-9.57283e+03
DD step 9099 load imb.: force 6.1%
Step Time
9100 18.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69423e+03 8.03333e+02 6.98030e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89225e+04 7.58422e+03 -3.13383e+04 2.02772e+02 -1.39299e+04
Pressure (bar)
-9.46350e+03
DD step 9199 load imb.: force 5.3%
Step Time
9200 18.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.66816e+03 8.66742e+02 6.90290e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89626e+04 7.45333e+03 -3.15092e+04 1.99273e+02 -1.39299e+04
Pressure (bar)
-9.74379e+03
DD step 9299 load imb.: force 4.8%
Step Time
9300 18.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69363e+03 8.27940e+02 6.94938e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89294e+04 7.48048e+03 -3.14489e+04 1.99999e+02 -1.39299e+04
Pressure (bar)
-9.77735e+03
DD step 9399 load imb.: force 5.5%
Step Time
9400 18.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.71691e+03 8.07043e+02 6.99080e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88856e+04 7.49950e+03 -3.13861e+04 2.00507e+02 -1.39299e+04
Pressure (bar)
-9.69817e+03
DD step 9499 load imb.: force 4.8%
Step Time
9500 19.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.62559e+03 8.75912e+02 6.96779e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89311e+04 7.47782e+03 -3.14532e+04 1.99928e+02 -1.39299e+04
Pressure (bar)
-9.98221e+03
Writing checkpoint, step 9563 at Fri Apr 2 01:11:19 2021
DD step 9599 load imb.: force 6.1%
Step Time
9600 19.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.71984e+03 7.96395e+02 6.88767e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89965e+04 7.39493e+03 -3.16015e+04 1.97712e+02 -1.39299e+04
Pressure (bar)
-9.97116e+03
DD step 9699 load imb.: force 7.4%
Step Time
9700 19.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.57705e+03 8.86808e+02 6.87606e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.90604e+04 7.41923e+03 -3.16412e+04 1.98361e+02 -1.39299e+04
Pressure (bar)
-9.67881e+03
DD step 9799 load imb.: force 7.2%
Step Time
9800 19.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69413e+03 7.99697e+02 6.87982e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.90267e+04 7.35904e+03 -3.16677e+04 1.96752e+02 -1.39299e+04
Pressure (bar)
-9.76117e+03
DD step 9899 load imb.: force 8.0%
Step Time
9900 19.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.81520e+03 8.32718e+02 6.90952e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88429e+04 7.38969e+03 -3.14532e+04 1.97572e+02 -1.39299e+04
Pressure (bar)
-9.76900e+03
DD step 9999 load imb.: force 6.1%
Step Time
10000 20.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67318e+03 7.99690e+02 7.01626e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89112e+04 7.50025e+03 -3.14110e+04 2.00527e+02 -1.39299e+04
Pressure (bar)
-9.68611e+03
DD step 10099 load imb.: force 6.7%
Step Time
10100 20.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.74891e+03 8.50849e+02 6.90657e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88940e+04 7.44894e+03 -3.14451e+04 1.99156e+02 -1.39299e+04
Pressure (bar)
-9.89810e+03
DD step 10199 load imb.: force 4.0%
Step Time
10200 20.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67643e+03 8.43841e+02 7.03071e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88494e+04 7.43048e+03 -3.14189e+04 1.98662e+02 -1.39299e+04
Pressure (bar)
-9.79548e+03
DD step 10299 load imb.: force 8.5%
Step Time
10300 20.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.70311e+03 8.07651e+02 6.99546e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88941e+04 7.53949e+03 -3.13546e+04 2.01577e+02 -1.39299e+04
Pressure (bar)
-9.46354e+03
DD step 10399 load imb.: force 5.6%
Step Time
10400 20.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.71955e+03 8.01718e+02 6.99925e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88798e+04 7.46420e+03 -3.14156e+04 1.99564e+02 -1.39299e+04
Pressure (bar)
-9.63576e+03
DD step 10499 load imb.: force 6.5%
Step Time
10500 21.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.72085e+03 7.21089e+02 7.04305e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89154e+04 7.46481e+03 -3.14506e+04 1.99580e+02 -1.39299e+04
Pressure (bar)
-9.97996e+03
DD step 10599 load imb.: force 6.2%
Step Time
10600 21.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67057e+03 7.98717e+02 6.99705e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89340e+04 7.52011e+03 -3.14139e+04 2.01058e+02 -1.39299e+04
Pressure (bar)
-9.74438e+03
DD step 10699 load imb.: force 6.9%
Step Time
10700 21.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.72237e+03 7.59772e+02 6.95958e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89586e+04 7.49690e+03 -3.14617e+04 2.00438e+02 -1.39299e+04
Pressure (bar)
-9.41096e+03
Writing checkpoint, step 10763 at Fri Apr 2 01:26:18 2021
DD step 10799 load imb.: force 6.2%
Step Time
10800 21.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.61878e+03 7.89550e+02 6.90996e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.90821e+04 7.53036e+03 -3.15517e+04 2.01332e+02 -1.39299e+04
Pressure (bar)
-9.62154e+03
DD step 10899 load imb.: force 5.4%
Step Time
10900 21.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69884e+03 8.24379e+02 6.83277e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.90444e+04 7.52577e+03 -3.15186e+04 2.01210e+02 -1.39299e+04
Pressure (bar)
-9.86086e+03
DD step 10999 load imb.: force 5.2%
Step Time
11000 22.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.67194e+03 7.95199e+02 6.92173e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.90115e+04 7.55055e+03 -3.14609e+04 2.01872e+02 -1.39299e+04
Pressure (bar)
-9.88385e+03
DD step 11099 load imb.: force 6.9%
Step Time
11100 22.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69822e+03 8.05680e+02 6.91744e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89790e+04 7.37008e+03 -3.16089e+04 1.97047e+02 -1.39299e+04
Pressure (bar)
-9.59798e+03
DD step 11199 load imb.: force 7.0%
Step Time
11200 22.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.66047e+03 8.21033e+02 6.75607e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.91628e+04 7.66334e+03 -3.14994e+04 2.04888e+02 -1.39299e+04
Pressure (bar)
-9.85810e+03
DD step 11299 load imb.: force 5.9%
Step Time
11300 22.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.70336e+03 8.29636e+02 6.93566e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89317e+04 7.44728e+03 -3.14844e+04 1.99111e+02 -1.39299e+04
Pressure (bar)
-1.00361e+04
DD step 11399 load imb.: force 4.9%
Step Time
11400 22.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69416e+03 8.66057e+02 6.94341e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88967e+04 7.55477e+03 -3.13420e+04 2.01985e+02 -1.39299e+04
Pressure (bar)
-9.87094e+03
DD step 11499 load imb.: force 6.4%
Step Time
11500 23.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.56676e+03 8.21478e+02 6.96160e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.90505e+04 7.51679e+03 -3.15337e+04 2.00970e+02 -1.39299e+04
Pressure (bar)
-9.43441e+03
DD step 11599 load imb.: force 6.4%
Step Time
11600 23.20000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.69599e+03 9.34484e+02 6.88880e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.88811e+04 7.40471e+03 -3.14764e+04 1.97973e+02 -1.39299e+04
Pressure (bar)
-9.60334e+03
DD step 11699 load imb.: force 5.8%
Step Time
11700 23.40000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.60416e+03 8.47435e+02 6.94086e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.90079e+04 7.42874e+03 -3.15792e+04 1.98615e+02 -1.39299e+04
Pressure (bar)
-1.01910e+04
DD step 11799 load imb.: force 5.3%
Step Time
11800 23.60000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.56636e+03 8.75945e+02 6.97870e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89794e+04 7.51800e+03 -3.14613e+04 2.01002e+02 -1.39299e+04
Pressure (bar)
-1.01260e+04
DD step 11899 load imb.: force 4.9%
Step Time
11900 23.80000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.65260e+03 8.68221e+02 6.87906e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.90005e+04 7.60906e+03 -3.13914e+04 2.03437e+02 -1.39299e+04
Pressure (bar)
-9.48074e+03
Writing checkpoint, step 11976 at Fri Apr 2 01:41:18 2021
DD step 11999 load imb.: force 5.6%
Step Time
12000 24.00000
Energies (kJ/mol)
Tab. Bonds Tab. Angles LJ (SR) Disper. corr. Coulomb (SR)
1.57818e+03 8.72329e+02 7.04602e+03 -4.84004e+04 0.00000e+00
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-3.89038e+04 7.53578e+03 -3.13681e+04 2.01477e+02 -1.39299e+04
Pressure (bar)
-9.48861e+03
