131 lines
7.0 KiB
Groff
131 lines
7.0 KiB
Groff
LAMMPS (17 Feb 2022)
|
|
# compute stress/spherical for a spherical droplet
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
|
region box block -10 10 -10 10 -10 10
|
|
region liquid sphere 0 0 0 5
|
|
create_box 1 box
|
|
Created orthogonal box = (-16.795962 -16.795962 -16.795962) to (16.795962 16.795962 16.795962)
|
|
1 by 2 by 2 MPI processor grid
|
|
create_atoms 1 region liquid
|
|
Created 2123 atoms
|
|
using lattice units in orthogonal box = (-16.795962 -16.795962 -16.795962) to (16.795962 16.795962 16.795962)
|
|
create_atoms CPU = 0.000 seconds
|
|
mass 1 1.0
|
|
|
|
velocity all create 0.65 87287 loop geom
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify every 20 delay 0 check no
|
|
|
|
fix 1 all nvt temp 0.65 0.65 0.2
|
|
|
|
#dump id all atom 50 dump.sphere
|
|
|
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 2 pad 3
|
|
|
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 3 pad 3
|
|
|
|
fix 2 all recenter 0 0 0 units lattice
|
|
compute p all stress/spherical 0 0 0 0.25 15
|
|
Adjusting bin width for compute stress/spherical from 0.250000 to 0.245902
|
|
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
|
|
|
|
thermo 50
|
|
thermo_style custom step temp epair emol etotal press c_p[15][3] c_p[15][4] c_p[15][5] c_p[15][6] c_p[15][7] c_p[15][8]
|
|
|
|
run 1000
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Your simulation uses code contributions which should be cited:
|
|
|
|
- compute stress/spherical:
|
|
|
|
@article{galteland2022defining,
|
|
title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},
|
|
author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and Kjelstrup, Signe},
|
|
journal={arXiv preprint arXiv:2201.13060},
|
|
year={2022}
|
|
}
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update every 20 steps, delay 0 steps, check no
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 2.8
|
|
ghost atom cutoff = 2.8
|
|
binsize = 1.4, bins = 24 24 24
|
|
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
|
(1) pair lj/cut, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d
|
|
bin: standard
|
|
(2) compute stress/spherical, occasional, copy from (1)
|
|
attributes: half, newton on
|
|
pair build: copy
|
|
stencil: none
|
|
bin: none
|
|
Per MPI rank memory allocation (min/avg/max) = 3.068 | 3.078 | 3.082 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] c_p[15][6] c_p[15][7] c_p[15][8]
|
|
0 0.65 -5.982005 0 -5.0074642 -0.32476388 0.35627939 0.62462251 0.46815062 -6.0757313 -6.2674721 -6.2664951
|
|
50 0.42414771 -5.5700167 0 -4.9340948 -0.074492286 0.28886433 0.24978381 0.44948344 -3.0740097 -3.1912376 -3.3440998
|
|
100 0.64021145 -5.7405134 0 -4.7806486 -0.0054535408 0.66078235 0.50006981 0.71100403 -1.475414 -2.2837434 -2.4415617
|
|
150 0.72663247 -5.8366691 0 -4.7472338 0.089984367 0.67171939 0.88397719 0.68237586 1.6770061 0.61270415 0.21817975
|
|
200 0.63460122 -5.8577473 0 -4.9062939 0.14140872 0.42462947 0.59385606 0.7268978 3.724825 5.4164976 5.6793442
|
|
250 0.62199115 -5.9027866 0 -4.9702393 0.13328919 0.59870532 0.36146182 0.42120197 4.6915309 2.7849546 2.5902987
|
|
300 0.62406364 -5.8889104 0 -4.9532559 0.063550326 0.52789691 0.2680398 0.54676177 0.46527871 -0.070774015 0.067168511
|
|
350 0.6028994 -5.7552274 0 -4.8513043 -0.027499706 0.50997812 0.70982549 0.6490879 -1.0149299 -2.1276797 -1.9078706
|
|
400 0.56811588 -5.5416058 0 -4.6898334 -0.061577561 0.47083533 0.77746521 0.675965 -1.2938321 -2.202316 -2.1025453
|
|
450 0.54946762 -5.3409786 0 -4.5171654 -0.060007836 0.79992593 0.45761929 0.41283856 -1.652204 -2.8165097 -2.6321599
|
|
500 0.57962648 -5.2096808 0 -4.3406506 -0.052541306 0.58252285 0.62111149 0.53587504 -1.9875759 -2.9154918 -2.5749065
|
|
550 0.61149882 -5.0920642 0 -4.175248 -0.03806361 0.69036525 0.44434221 0.43153208 -1.9183958 -2.3974591 -2.3022723
|
|
600 0.63683327 -4.9975996 0 -4.0427996 -0.016868781 0.61515828 0.47182625 0.4742184 -1.1994753 -1.1131664 -0.56565765
|
|
650 0.67007543 -4.9684574 0 -3.9638177 -0.00087204466 0.78120956 1.0550498 0.80318482 0.5193751 -0.45357228 -0.48936452
|
|
700 0.65648313 -4.9612522 0 -3.9769913 0.012954904 0.94001121 0.61816695 0.54104923 -0.9625773 -1.4649033 -1.0873728
|
|
750 0.62636818 -4.9944273 0 -4.0553176 0.01206773 0.75957119 0.70733827 0.60927279 -0.054590821 -1.1571206 -1.2288301
|
|
800 0.64474901 -5.0498682 0 -4.0832003 -0.0022579262 0.63509307 0.56543999 0.51633686 -0.85275527 -0.12649302 -0.79080252
|
|
850 0.64765539 -5.0405969 0 -4.0695714 0.0061653637 0.56204713 0.59190191 0.44560131 -0.51984418 -0.92559078 -0.14336782
|
|
900 0.65308258 -5.0187376 0 -4.0395752 0.016798783 0.50392257 0.49473611 0.46727165 -0.093317056 -1.3498298 -0.99991957
|
|
950 0.65225966 -4.9974305 0 -4.0195019 0.0195366 0.47764992 0.56974826 0.58927977 0.93251392 -0.29722045 0.17614353
|
|
1000 0.6407875 -4.9770134 0 -4.0162849 0.006441923 0.87635667 0.51303643 0.45437033 0.19199806 0.09464003 0.42241535
|
|
Loop time of 0.482332 on 4 procs for 1000 steps with 2123 atoms
|
|
|
|
Performance: 895649.023 tau/day, 2073.262 timesteps/s
|
|
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.16099 | 0.1807 | 0.19799 | 3.5 | 37.46
|
|
Neigh | 0.024387 | 0.027158 | 0.030308 | 1.6 | 5.63
|
|
Comm | 0.022206 | 0.043381 | 0.066483 | 8.5 | 8.99
|
|
Output | 0.14055 | 0.14125 | 0.14149 | 0.1 | 29.29
|
|
Modify | 0.087967 | 0.088908 | 0.090377 | 0.3 | 18.43
|
|
Other | | 0.0009305 | | | 0.19
|
|
|
|
Nlocal: 530.75 ave 542 max 513 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
Nghost: 627.75 ave 650 max 612 min
|
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
Neighs: 15919.2 ave 17564 max 14498 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
|
|
Total # of neighbors = 63677
|
|
Ave neighs/atom = 29.993877
|
|
Neighbor list builds = 50
|
|
Dangerous builds not checked
|
|
Total wall time: 0:00:00
|