208 lines
8.5 KiB
Groff
208 lines
8.5 KiB
Groff
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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variable factor index 1.0
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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 0 10 0 10 0 10
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create_box 3 box
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Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
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2 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
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create_atoms CPU = 0.001 seconds
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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Setting atom values ...
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1400 settings made for type
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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group fast type 1
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2600 atoms in group fast
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group slow type 2
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1400 atoms in group slow
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balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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Balancing ...
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 2 steps, delay = 4 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.3
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ghost atom cutoff = 5.3
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binsize = 2.65, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 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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rebalancing time: 0.001 seconds
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iteration count = 1
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time weight factor: 1
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initial/final maximal load/proc = 2000 2000
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initial/final imbalance factor = 1 1
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x cuts: 0 0.5 1
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y cuts: 0 1
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z cuts: 0 1
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fix 1 all nve
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#dump id all atom 50 dump.melt
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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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thermo 50
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run 250
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -6.9453205 0 -5.4456955 -5.6812358
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50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
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100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
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150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
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200 0.536665 -6.2530113 0 -5.448215 -1.933468
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250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
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Loop time of 0.952998 on 2 procs for 250 steps with 4000 atoms
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Performance: 113326.532 tau/day, 262.330 timesteps/s, 1.049 Matom-step/s
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99.4% CPU use with 2 MPI tasks x 1 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 | 0.4745 | 0.59305 | 0.7116 | 15.4 | 62.23
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Neigh | 0.19129 | 0.20528 | 0.21927 | 3.1 | 21.54
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Comm | 0.016122 | 0.14873 | 0.28134 | 34.4 | 15.61
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Output | 0.00015798 | 0.00017139 | 0.0001848 | 0.0 | 0.02
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Modify | 0.0032698 | 0.0033573 | 0.0034449 | 0.2 | 0.35
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Other | | 0.00241 | | | 0.25
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Nlocal: 2000 ave 2051 max 1949 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10443 ave 10506 max 10380 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 298332 ave 363449 max 233215 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 596664
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Ave neighs/atom = 149.166
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Neighbor list builds = 24
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Dangerous builds = 0
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balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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Balancing ...
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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rebalancing time: 0.000 seconds
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iteration count = 3
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time weight factor: 1
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initial/final maximal load/proc = 1.0308705 0.92612715
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initial/final imbalance factor = 1.1475395 1.0309418
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x cuts: 0 0.4375 1
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y cuts: 0 1
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z cuts: 0 1
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run 250
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
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Step Temp E_pair E_mol TotEng Press
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250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
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300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
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350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
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400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
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450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
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500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
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Loop time of 0.88104 on 2 procs for 250 steps with 4000 atoms
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Performance: 122582.335 tau/day, 283.755 timesteps/s, 1.135 Matom-step/s
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99.6% CPU use with 2 MPI tasks x 1 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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Pair | 0.54838 | 0.58404 | 0.6197 | 4.7 | 66.29
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Neigh | 0.18083 | 0.20191 | 0.22299 | 4.7 | 22.92
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Comm | 0.032279 | 0.089285 | 0.14629 | 19.1 | 10.13
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Output | 0.00014548 | 0.00016198 | 0.00017849 | 0.0 | 0.02
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Modify | 0.0029024 | 0.0032448 | 0.0035871 | 0.6 | 0.37
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Other | | 0.002397 | | | 0.27
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Nlocal: 2000 ave 2284 max 1716 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10450 ave 10742 max 10158 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 298063 ave 326003 max 270123 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 596126
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Ave neighs/atom = 149.0315
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Neighbor list builds = 25
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Dangerous builds = 0
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balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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Balancing ...
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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rebalancing time: 0.000 seconds
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iteration count = 4
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time weight factor: 1
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initial/final maximal load/proc = 0.94269243 0.91089769
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initial/final imbalance factor = 1.0640447 1.028157
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x cuts: 0 0.47265625 1
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y cuts: 0 1
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z cuts: 0 1
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run 250
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
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Step Temp E_pair E_mol TotEng Press
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500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
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550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
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600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
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650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
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700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
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750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
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Loop time of 0.879484 on 2 procs for 250 steps with 4000 atoms
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Performance: 122799.292 tau/day, 284.258 timesteps/s, 1.137 Matom-step/s
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99.5% CPU use with 2 MPI tasks x 1 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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Pair | 0.52834 | 0.59047 | 0.6526 | 8.1 | 67.14
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Neigh | 0.20544 | 0.20695 | 0.20845 | 0.3 | 23.53
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Comm | 0.015738 | 0.076296 | 0.13685 | 21.9 | 8.68
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Output | 0.00016028 | 0.00017427 | 0.00018825 | 0.0 | 0.02
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Modify | 0.0032547 | 0.0033096 | 0.0033644 | 0.1 | 0.38
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Other | | 0.002288 | | | 0.26
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Nlocal: 2000 ave 2089 max 1911 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10347.5 ave 10639 max 10056 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 299628 ave 327997 max 271259 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 599256
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Ave neighs/atom = 149.814
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Neighbor list builds = 25
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Dangerous builds = 0
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Total wall time: 0:00:02
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