235 lines
12 KiB
Groff
235 lines
12 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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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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fix p all property/atom d_WEIGHT
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compute p all property/atom d_WEIGHT
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fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT
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variable maximb equal f_0[1]
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variable iter equal f_0[2]
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variable prev equal f_0[3]
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variable final equal f_0
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#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump id all custom 50 dump.lammpstrj id type x y z c_p
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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 500
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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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Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.75 | 4.941 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
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50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
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100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
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150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
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200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
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250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
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300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
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350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
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400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
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450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
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500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
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Loop time of 1.71386 on 2 procs for 500 steps with 4000 atoms
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Performance: 126031.028 tau/day, 291.738 timesteps/s, 1.167 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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---------------------------------------------------------------
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Pair | 1.1357 | 1.1768 | 1.2179 | 3.8 | 68.66
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Neigh | 0.40728 | 0.42812 | 0.44897 | 3.2 | 24.98
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Comm | 0.075827 | 0.095749 | 0.11567 | 6.4 | 5.59
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Output | 0.0002928 | 0.0003251 | 0.00035739 | 0.0 | 0.02
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Modify | 0.0076492 | 0.0080146 | 0.00838 | 0.4 | 0.47
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Other | | 0.004868 | | | 0.28
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Nlocal: 2000 ave 2149 max 1851 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10459.5 ave 10836 max 10083 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 298070 ave 307801 max 288338 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 596139
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Ave neighs/atom = 149.03475
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Neighbor list builds = 51
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Dangerous builds = 0
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run 500
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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) = 4.945 | 4.949 | 4.953 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
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550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
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600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
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650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
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700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
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750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
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800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
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850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
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900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
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950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
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1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
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Loop time of 1.67419 on 2 procs for 500 steps with 4000 atoms
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Performance: 129017.323 tau/day, 298.651 timesteps/s, 1.195 Matom-step/s
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99.7% 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 | 1.1354 | 1.1632 | 1.191 | 2.6 | 69.48
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Neigh | 0.39683 | 0.42125 | 0.44567 | 3.8 | 25.16
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Comm | 0.073552 | 0.076486 | 0.07942 | 1.1 | 4.57
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Output | 0.00028662 | 0.00031609 | 0.00034556 | 0.0 | 0.02
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Modify | 0.0075098 | 0.0079796 | 0.0084494 | 0.5 | 0.48
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Other | | 0.004917 | | | 0.29
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Nlocal: 2000 ave 2127 max 1873 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10413.5 ave 10886 max 9941 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 300836 ave 314685 max 286986 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 601671
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Ave neighs/atom = 150.41775
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Neighbor list builds = 51
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Dangerous builds = 0
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fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
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run 500
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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) = 4.953 | 5.144 | 5.336 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
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1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
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1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
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1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
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1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
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1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
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1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
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1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
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1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
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1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
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1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
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Loop time of 2.16148 on 2 procs for 500 steps with 4000 atoms
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Performance: 99931.753 tau/day, 231.324 timesteps/s, 925.294 katom-step/s
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98.8% 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 | 0.79846 | 1.1842 | 1.5699 | 35.4 | 54.79
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Neigh | 0.37845 | 0.43466 | 0.49086 | 8.5 | 20.11
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Comm | 0.08708 | 0.52938 | 0.97168 | 60.8 | 24.49
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Output | 0.0002959 | 0.0003233 | 0.00035071 | 0.0 | 0.01
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Modify | 0.0072841 | 0.0078691 | 0.0084541 | 0.7 | 0.36
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Other | | 0.005076 | | | 0.23
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Nlocal: 2000 ave 2298 max 1702 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10344.5 ave 11222 max 9467 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 302958 ave 343175 max 262742 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 605917
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Ave neighs/atom = 151.47925
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Neighbor list builds = 51
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Dangerous builds = 0
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run 500
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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) = 4.957 | 5.337 | 5.718 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
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1550 0.53713589 -6.2504069 0 -5.4449045 -1.764709 4738.2137
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1600 0.54679555 -6.2646482 0 -5.44466 -1.8115779 4738.2137
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1650 0.53806567 -6.2519005 0 -5.4450038 -1.7409139 4738.2137
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1700 0.53479485 -6.2468959 0 -5.4449041 -1.7162328 4738.2137
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1750 0.53714536 -6.2506572 0 -5.4451406 -1.7340479 4738.2137
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1800 0.52749909 -6.2358678 0 -5.444817 -1.6875013 4738.2137
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1850 0.54585987 -6.2629365 0 -5.4443514 -1.7758757 4738.2137
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1900 0.53010207 -6.2387514 0 -5.4437971 -1.6381553 4738.2137
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1950 0.54287913 -6.2582893 0 -5.4441742 -1.7367856 4738.2137
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2000 0.52766186 -6.2348576 0 -5.4435627 -1.5589066 4738.2137
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Loop time of 2.18418 on 2 procs for 500 steps with 4000 atoms
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Performance: 98892.757 tau/day, 228.918 timesteps/s, 915.674 katom-step/s
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98.6% 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 | 0.87818 | 1.1728 | 1.4674 | 27.2 | 53.69
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Neigh | 0.38155 | 0.42626 | 0.47096 | 6.8 | 19.52
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Comm | 0.23213 | 0.57157 | 0.91101 | 44.9 | 26.17
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Output | 0.00030069 | 0.00032376 | 0.00034684 | 0.0 | 0.01
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Modify | 0.0076232 | 0.0079287 | 0.0082342 | 0.3 | 0.36
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Other | | 0.005329 | | | 0.24
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Nlocal: 2000 ave 2300 max 1700 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 10324 ave 11204 max 9444 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 303986 ave 345018 max 262954 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 607972
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Ave neighs/atom = 151.993
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Neighbor list builds = 51
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Dangerous builds = 0
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Total wall time: 0:00:07
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