117 lines
4.5 KiB
Groff
117 lines
4.5 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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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 group 2 fast 1.0 slow ${factor} # out weighted.txt
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balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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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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group weights: fast=1 slow=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 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
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fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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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) = 3.567 | 3.949 | 4.33 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 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
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100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
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150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
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200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
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250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
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Loop time of 0.805708 on 4 procs for 250 steps with 4000 atoms
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Performance: 134043.547 tau/day, 310.286 timesteps/s, 1.241 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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---------------------------------------------------------------
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Pair | 0.14028 | 0.36957 | 0.61955 | 31.5 | 45.87
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Neigh | 0.11839 | 0.13333 | 0.14552 | 3.2 | 16.55
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Comm | 0.034173 | 0.29629 | 0.5404 | 37.3 | 36.77
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Output | 0.00016223 | 0.00017113 | 0.00019287 | 0.0 | 0.02
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Modify | 0.0041243 | 0.0042239 | 0.0043322 | 0.1 | 0.52
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Other | | 0.002124 | | | 0.26
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Nlocal: 1000 ave 1001 max 999 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 8727 ave 8761 max 8674 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Neighs: 149349 ave 260848 max 51191 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Total # of neighbors = 597396
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Ave neighs/atom = 149.349
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Neighbor list builds = 25
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Dangerous builds = 0
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Total wall time: 0:00:00
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