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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Created orthogonal box = (-30 -15 -15) to (30 15 15)
1 by 1 by 1 MPI processor grid
Read molecule template h2omol:
# LAMMPS Input File (License CC BY 4.0)
1 molecules
0 fragments
3 atoms with max type 8
2 bonds with max type 7
1 angles with max type 8
0 dihedrals with max type 0
0 impropers with max type 0
Created 2100 atoms
using lattice units in orthogonal box = (-30 -15 -15) to (30 15 15)
create_atoms CPU = 0.089 seconds
2100 atoms in group H2O
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Ewald initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.28881149
estimated absolute RMS force accuracy = 0.0034563405
estimated relative force accuracy = 1.0408667e-05
KSpace vectors: actual max1d max3d = 3022 16 17968
kxmax kymax kzmax = 16 9 9
Generated 28 of 28 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is kspace_style ewald/omp
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 10 5 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/coul/long/omp, perpetual
attributes: half, newton on, omp
pair build: half/bin/newton/omp
stencil: half/bin/3d
bin: standard
Setting up cg style minimization ...
Unit style : real
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 46.98 | 46.98 | 46.98 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 520342.85 0.13488644 520342.99 2656685.8
100 0 -6332.4642 411.42816 -5921.036 -1883.181
Loop time of 3.26787 on 8 procs for 100 steps with 2100 atoms
828.4% CPU use with 1 MPI tasks x 8 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
520342.987209895 -5911.52715167419 -5921.03599425549
Force two-norm initial, final = 3220164.1 123.08691
Force max component initial, final = 1654816.4 17.707104
Final line search alpha, max atom move = 0.0047101361 0.083402869
Iterations, force evaluations = 100 158
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.45426 | 0.45426 | 0.45426 | 0.0 | 13.90
Bond | 0.011341 | 0.011341 | 0.011341 | 0.0 | 0.35
Kspace | 2.7182 | 2.7182 | 2.7182 | 0.0 | 83.18
Neigh | 0.022819 | 0.022819 | 0.022819 | 0.0 | 0.70
Comm | 0.02269 | 0.02269 | 0.02269 | 0.0 | 0.69
Output | 7.1712e-05 | 7.1712e-05 | 7.1712e-05 | 0.0 | 0.00
Modify | 0.017261 | 0.017261 | 0.017261 | 0.0 | 0.53
Other | | 0.02121 | | | 0.65
Nlocal: 2100 ave 2100 max 2100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7475 ave 7475 max 7475 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 294918 ave 294918 max 294918 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 294918
Ave neighs/atom = 140.43714
Ave special neighs/atom = 2
Neighbor list builds = 5
Dangerous builds = 0
Ewald initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.28881149
estimated absolute RMS force accuracy = 0.0034563405
estimated relative force accuracy = 1.0408667e-05
KSpace vectors: actual max1d max3d = 3022 16 17968
kxmax kymax kzmax = 16 9 9
Generated 28 of 28 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is kspace_style ewald/omp
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 45.85 | 45.85 | 45.85 Mbytes
Step Temp TotEng Volume Density
0 0 -5921.036 54000 0.38779057
500 215.76434 -4747.1351 48135.544 0.43503593
1000 299.82607 -3501.1905 45284.898 0.46242107
1500 302.25121 -3698.8564 42381.486 0.49409997
2000 308.41484 -3686.3517 39946.687 0.52421597
2500 308.21826 -3893.5237 37780.604 0.55427095
3000 284.54314 -4118.6971 35880.276 0.58362681
3500 293.97162 -4162.3696 34188.346 0.61250962
4000 305.82622 -4250.5373 32071.046 0.65294693
4500 301.26491 -4294.6901 30604.796 0.68422907
5000 290.03163 -4390.3173 29117.557 0.71917746
5500 304.7594 -4322.6665 28071.594 0.74597443
6000 293.43589 -4477.4564 26818.778 0.78082198
6500 289.35982 -4528.2426 25570.763 0.81893101
7000 303.67178 -4542.0275 24705.847 0.84760063
7500 309.36508 -4591.2384 23991.65 0.87283248
8000 305.53771 -4619.0281 23102.03 0.90644377
8500 300.94684 -4753.4068 22729.038 0.92131883
9000 302.11244 -4738.684 22214.516 0.94265797
9500 294.78909 -4756.1734 22317.945 0.9382894
10000 294.27115 -4832.4117 22159.841 0.94498383
10500 304.08762 -4780.2907 22025.742 0.95073713
11000 300.1822 -4790.4161 22255.658 0.94091537
11500 310.53244 -4680.8386 21946.222 0.95418206
12000 312.39604 -4659.6508 22026.272 0.95071425
12500 286.06997 -4822.18 22004.751 0.95164409
13000 289.4427 -4887.0455 22090.345 0.94795671
13500 300.73963 -4824.2241 21724.385 0.9639256
14000 302.69578 -4713.3484 21991.936 0.95219862
14500 292.71073 -4842.1519 21816.403 0.95985993
15000 302.21849 -4764.9476 22048.535 0.94975429
Loop time of 234.705 on 8 procs for 15000 steps with 2100 atoms
Performance: 5.522 ns/day, 4.346 hours/ns, 63.910 timesteps/s, 134.211 katom-step/s
802.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 59.142 | 59.142 | 59.142 | 0.0 | 25.20
Bond | 1.3105 | 1.3105 | 1.3105 | 0.0 | 0.56
Kspace | 146.93 | 146.93 | 146.93 | 0.0 | 62.60
Neigh | 7.8516 | 7.8516 | 7.8516 | 0.0 | 3.35
Comm | 2.7199 | 2.7199 | 2.7199 | 0.0 | 1.16
Output | 10.498 | 10.498 | 10.498 | 0.0 | 4.47
Modify | 5.9224 | 5.9224 | 5.9224 | 0.0 | 2.52
Other | | 0.3325 | | | 0.14
Nlocal: 2100 ave 2100 max 2100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11975 ave 11975 max 11975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 723058 ave 723058 max 723058 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 723058
Ave neighs/atom = 344.31333
Ave special neighs/atom = 2
Neighbor list builds = 829
Dangerous builds = 0
System init for write_restart ...
Ewald initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.29646377
estimated absolute RMS force accuracy = 0.0038079275
estimated relative force accuracy = 1.1467461e-05
KSpace vectors: actual max1d max3d = 1398 12 7812
kxmax kymax kzmax = 12 7 7
Generated 28 of 28 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is kspace_style ewald/omp