131 lines
7.0 KiB
Groff
131 lines
7.0 KiB
Groff
LAMMPS (17 Feb 2022)
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# compute stress/spherical for a spherical droplet
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units lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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region box block -10 10 -10 10 -10 10
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region liquid sphere 0 0 0 5
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create_box 1 box
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Created orthogonal box = (-16.795962 -16.795962 -16.795962) to (16.795962 16.795962 16.795962)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region liquid
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Created 2123 atoms
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using lattice units in orthogonal box = (-16.795962 -16.795962 -16.795962) to (16.795962 16.795962 16.795962)
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create_atoms CPU = 0.001 seconds
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mass 1 1.0
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velocity all create 0.65 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nvt temp 0.65 0.65 0.2
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#dump id all atom 50 dump.sphere
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#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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fix 2 all recenter 0 0 0 units lattice
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compute p all stress/spherical 0 0 0 0.25 15
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Adjusting bin width for compute stress/spherical from 0.250000 to 0.245902
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fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
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thermo 50
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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]
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run 1000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- compute stress/spherical:
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@article{galteland2022defining,
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title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},
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author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and Kjelstrup, Signe},
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journal={arXiv preprint arXiv:2201.13060},
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year={2022}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 20 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 24 24 24
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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(2) compute stress/spherical, occasional, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 3.11 | 3.11 | 3.11 Mbytes
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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]
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0 0.65 -5.982005 0 -5.0074642 -0.32476388 0.35627939 0.62462251 0.46815062 -6.0757313 -6.2674721 -6.2664951
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50 0.42414771 -5.5700167 0 -4.9340948 -0.074492286 0.28886433 0.24978381 0.44948344 -3.0743795 -3.1577945 -3.3227869
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100 0.64021145 -5.7405134 0 -4.7806486 -0.0054535408 0.66078235 0.50006981 0.71100403 -1.4906387 -2.2744728 -2.4525275
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150 0.72663247 -5.8366691 0 -4.7472338 0.089984367 0.67171939 0.88397719 0.68237586 1.7071253 0.70667671 0.24254734
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200 0.63460122 -5.8577473 0 -4.9062939 0.14140872 0.42462947 0.59385606 0.7268978 3.72768 5.4212679 5.6873694
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250 0.62199115 -5.9027866 0 -4.9702393 0.13328919 0.59870532 0.36146182 0.42120197 4.6777028 2.6837762 2.5065016
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300 0.62406364 -5.8889104 0 -4.9532559 0.063550326 0.52789691 0.2680398 0.54676177 0.46537388 -0.050263067 0.083348197
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350 0.6028994 -5.7552274 0 -4.8513043 -0.027499706 0.50997812 0.70982549 0.6490879 -1.0217051 -2.1273075 -1.9062299
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400 0.56811588 -5.5416058 0 -4.6898334 -0.061577561 0.47083533 0.77746521 0.675965 -1.3048699 -2.2462223 -2.1474791
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450 0.54946762 -5.3409786 0 -4.5171654 -0.060007836 0.79992593 0.45761929 0.41283856 -1.6618299 -2.8617998 -2.6660581
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500 0.57962648 -5.2096808 0 -4.3406506 -0.052541306 0.58252285 0.62111149 0.53587504 -2.0015685 -3.0227113 -2.7113064
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550 0.61149882 -5.0920642 0 -4.175248 -0.03806361 0.69036525 0.44434221 0.43153208 -1.919538 -2.3974949 -2.3053297
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600 0.63683327 -4.9975996 0 -4.0427996 -0.016868781 0.61515828 0.47182625 0.4742184 -1.2064203 -1.1407252 -0.58758361
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650 0.67007543 -4.9684574 0 -3.9638177 -0.00087204466 0.78120956 1.0550498 0.80318482 0.51859121 -0.46675133 -0.49805387
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700 0.65648313 -4.9612522 0 -3.9769913 0.012954904 0.94001121 0.61816695 0.54104923 -0.95635736 -1.4524645 -1.0781047
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750 0.62636818 -4.9944273 0 -4.0553176 0.01206773 0.75957119 0.70733827 0.60927279 -0.034744141 -1.0763778 -1.160248
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800 0.64474901 -5.0498682 0 -4.0832003 -0.0022579262 0.63509307 0.56543999 0.51633686 -0.84957679 -0.13098346 -0.76445249
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850 0.64765539 -5.0405969 0 -4.0695714 0.0061653637 0.56204713 0.59190191 0.44560131 -0.45171595 -0.58981086 0.10218425
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900 0.65308258 -5.0187376 0 -4.0395752 0.016798783 0.50392257 0.49473611 0.46727165 -0.096394732 -1.3622008 -1.0134429
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950 0.65225966 -4.9974305 0 -4.0195019 0.0195366 0.47764992 0.56974826 0.58927977 0.93251392 -0.29722045 0.17614353
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1000 0.6407875 -4.9770134 0 -4.0162849 0.0064419231 0.87635667 0.51303644 0.45437033 0.14319333 0.10005421 0.29188404
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Loop time of 1.69288 on 1 procs for 1000 steps with 2123 atoms
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Performance: 255186.474 tau/day, 590.709 timesteps/s
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99.3% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.71479 | 0.71479 | 0.71479 | 0.0 | 42.22
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Neigh | 0.10962 | 0.10962 | 0.10962 | 0.0 | 6.48
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Comm | 0.0014258 | 0.0014258 | 0.0014258 | 0.0 | 0.08
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Output | 0.53333 | 0.53333 | 0.53333 | 0.0 | 31.50
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Modify | 0.3319 | 0.3319 | 0.3319 | 0.0 | 19.61
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Other | | 0.001817 | | | 0.11
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Nlocal: 2123 ave 2123 max 2123 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 63677 ave 63677 max 63677 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 63677
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Ave neighs/atom = 29.993877
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Neighbor list builds = 50
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Dangerous builds not checked
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Total wall time: 0:00:01
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