230 lines
10 KiB
Groff
230 lines
10 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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4 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 = 0.000 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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balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.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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WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
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rebalancing time: 0.000 seconds
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iteration count = 3
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neighbor weight factor: 0.8
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initial/final maximal load/proc = 1200 1000
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initial/final imbalance factor = 1.2 1
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x cuts: 0 0.25 0.5 0.71875 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 post no
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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) = 3.427 | 3.803 | 4.19 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 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
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100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
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150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
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200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
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250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
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Loop time of 0.924459 on 4 procs for 250 steps with 4000 atoms
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balance 1.0 shift x 10 1.0 weight neigh 0.8
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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 = 10
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neighbor weight factor: 0.8
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initial/final maximal load/proc = 220132 125739.5
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initial/final imbalance factor = 1.7583309 1.0043594
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x cuts: 0 0.30444336 0.45092773 0.62667847 1
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y cuts: 0 1
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z cuts: 0 1
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run 250 post no
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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) = 3.816 | 4 | 4.194 Mbytes
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Step Temp E_pair E_mol TotEng Press
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250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
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300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
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350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
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400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
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450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
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Loop time of 0.82011 on 4 procs for 250 steps with 4000 atoms
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balance 1.0 shift x 10 1.0 weight neigh 0.8
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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 = 10
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neighbor weight factor: 0.8
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initial/final maximal load/proc = 147108.8 128929.14
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initial/final imbalance factor = 1.1448665 1.0033843
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x cuts: 0 0.30487251 0.44992638 0.59526989 1
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y cuts: 0 1
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z cuts: 0 1
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run 250 post no
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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) = 3.833 | 4.019 | 4.211 Mbytes
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Step Temp E_pair E_mol TotEng Press
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
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550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
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600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
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650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
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700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
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750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
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Loop time of 0.806894 on 4 procs for 250 steps with 4000 atoms
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balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
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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 = 10
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neighbor weight factor: 0.8
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time weight factor: 0.6
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initial/final maximal load/proc = 91.655582 81.113803
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initial/final imbalance factor = 1.1338813 1.0034678
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x cuts: 0 0.31096364 0.44921811 0.58717948 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) = 3.834 | 4.019 | 4.211 Mbytes
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Step Temp E_pair E_mol TotEng Press
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750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
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800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922
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850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329
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900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
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950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
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1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
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Loop time of 0.838671 on 4 procs for 250 steps with 4000 atoms
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Performance: 128775.136 tau/day, 298.091 timesteps/s, 1.192 Matom-step/s
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99.0% CPU use with 4 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 | 0.4301 | 0.47576 | 0.50889 | 4.2 | 56.73
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Neigh | 0.095175 | 0.16382 | 0.25893 | 17.5 | 19.53
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Comm | 0.06374 | 0.19306 | 0.30768 | 22.3 | 23.02
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Output | 0.00018141 | 0.0002071 | 0.00022587 | 0.0 | 0.02
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Modify | 0.0013564 | 0.0025114 | 0.0040356 | 2.3 | 0.30
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Other | | 0.00331 | | | 0.39
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Nlocal: 1000 ave 1657 max 525 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8683.75 ave 9705 max 8021 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 150170 ave 156480 max 144602 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 600681
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Ave neighs/atom = 150.17025
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Neighbor list builds = 25
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Dangerous builds = 0
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balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
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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 = 10
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neighbor weight factor: 0.8
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time weight factor: 0.6
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initial/final maximal load/proc = 87.14477 84.253431
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initial/final imbalance factor = 1.045158 1.0104811
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x cuts: 0 0.31514908 0.45070011 0.58569747 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) = 3.834 | 4.019 | 4.211 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
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1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821
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1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027
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1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
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1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
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1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
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Loop time of 0.836673 on 4 procs for 250 steps with 4000 atoms
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Performance: 129082.737 tau/day, 298.803 timesteps/s, 1.195 Matom-step/s
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98.8% CPU use with 4 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 | 0.41798 | 0.47099 | 0.51203 | 5.9 | 56.29
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Neigh | 0.092957 | 0.16434 | 0.26021 | 18.1 | 19.64
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Comm | 0.060396 | 0.19529 | 0.32014 | 25.6 | 23.34
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Output | 0.00018905 | 0.00020907 | 0.00022197 | 0.0 | 0.02
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Modify | 0.0013271 | 0.0025202 | 0.0041052 | 2.4 | 0.30
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Other | | 0.003317 | | | 0.40
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Nlocal: 1000 ave 1646 max 498 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 8671.25 ave 9741 max 7981 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 149995 ave 165511 max 135174 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Total # of neighbors = 599979
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Ave neighs/atom = 149.99475
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Neighbor list builds = 25
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Dangerous builds = 0
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Total wall time: 0:00:04
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