208 lines
8.6 KiB
Groff
208 lines
8.6 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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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: 0.000 seconds
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iteration count = 2
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time weight factor: 1
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initial/final maximal load/proc = 1200 1200
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initial/final imbalance factor = 1.2 1.2
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x cuts: 0 0.25 0.5 0.6875 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) = 3.427 | 3.713 | 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 0.73733 on 4 procs for 250 steps with 4000 atoms
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Performance: 146474.412 tau/day, 339.061 timesteps/s, 1.356 Matom-step/s
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98.5% 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 | 0.17561 | 0.32661 | 0.58554 | 29.3 | 44.30
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Neigh | 0.082409 | 0.10388 | 0.12511 | 5.7 | 14.09
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Comm | 0.022216 | 0.30253 | 0.46162 | 31.8 | 41.03
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Output | 0.00014228 | 0.00015708 | 0.00017991 | 0.0 | 0.02
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Modify | 0.0015077 | 0.001891 | 0.0022549 | 0.7 | 0.26
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Other | | 0.002266 | | | 0.31
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Nlocal: 1000 ave 1263 max 712 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Nghost: 8711.5 ave 9045 max 8325 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Neighs: 149325 ave 275165 max 77227 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 597299
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Ave neighs/atom = 149.32475
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Neighbor list builds = 23
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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 = 0.81065095 0.60308204
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initial/final imbalance factor = 1.5281141 1.1368372
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x cuts: 0 0.28125 0.46875 0.6171875 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) = 3.788 | 3.909 | 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 0.574974 on 4 procs for 250 steps with 4000 atoms
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Performance: 187834.605 tau/day, 434.802 timesteps/s, 1.739 Matom-step/s
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98.6% 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 | 0.22579 | 0.30378 | 0.43857 | 15.5 | 52.83
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Neigh | 0.065619 | 0.099114 | 0.13721 | 8.3 | 17.24
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Comm | 0.044004 | 0.16804 | 0.24011 | 18.1 | 29.23
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Output | 0.0001362 | 0.00015185 | 0.00017014 | 0.0 | 0.03
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Modify | 0.001083 | 0.0017628 | 0.0025897 | 1.4 | 0.31
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Other | | 0.002125 | | | 0.37
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Nlocal: 1000 ave 1467 max 599 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Nghost: 8613.75 ave 9708 max 7894 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 149356 ave 216864 max 107229 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Total # of neighbors = 597424
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Ave neighs/atom = 149.356
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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 = 0.62725559 0.55791509
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initial/final imbalance factor = 1.2472897 1.109407
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x cuts: 0 0.3046875 0.4453125 0.59863281 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) = 3.806 | 3.927 | 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 0.542284 on 4 procs for 250 steps with 4000 atoms
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Performance: 199157.784 tau/day, 461.013 timesteps/s, 1.844 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 | 0.27261 | 0.30921 | 0.36016 | 5.7 | 57.02
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Neigh | 0.067401 | 0.10933 | 0.15726 | 11.2 | 20.16
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Comm | 0.098733 | 0.11963 | 0.17136 | 8.7 | 22.06
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Output | 0.00013971 | 0.00015475 | 0.00017256 | 0.0 | 0.03
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Modify | 0.00098217 | 0.0017424 | 0.0025707 | 1.6 | 0.32
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Other | | 0.002205 | | | 0.41
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Nlocal: 1000 ave 1553 max 533 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Nghost: 8745 ave 9835 max 8005 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 149124 ave 181946 max 128563 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Total # of neighbors = 596497
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Ave neighs/atom = 149.12425
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Neighbor list builds = 25
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Dangerous builds = 0
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Total wall time: 0:00:01
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