147 lines
6.2 KiB
Groff
147 lines
6.2 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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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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comm_style tiled
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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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fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
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compute p all property/atom d_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 250
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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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Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.917 | 3.922 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 0.645151 on 4 procs for 250 steps with 4000 atoms
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Performance: 167402.554 tau/day, 387.506 timesteps/s, 1.550 Matom-step/s
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91.4% 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 | 0.3352 | 0.38659 | 0.42758 | 6.0 | 59.92
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Neigh | 0.13107 | 0.13776 | 0.14056 | 1.0 | 21.35
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Comm | 0.063456 | 0.11053 | 0.16553 | 12.0 | 17.13
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Output | 0.00016405 | 0.0001788 | 0.00020664 | 0.0 | 0.03
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Modify | 0.0040404 | 0.0040928 | 0.0041638 | 0.1 | 0.63
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Other | | 0.005999 | | | 0.93
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Nlocal: 1000 ave 1005 max 996 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 7674 ave 7679 max 7670 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Neighs: 149349 ave 149991 max 147960 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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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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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) = 3.924 | 4.007 | 4.081 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
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300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
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350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
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400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
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450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
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Loop time of 0.747007 on 4 procs for 250 steps with 4000 atoms
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Performance: 144577.053 tau/day, 334.669 timesteps/s, 1.339 Matom-step/s
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92.4% 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 | 0.42386 | 0.45917 | 0.50489 | 4.3 | 61.47
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Neigh | 0.1603 | 0.16404 | 0.17229 | 1.2 | 21.96
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Comm | 0.062076 | 0.11618 | 0.1553 | 10.0 | 15.55
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Output | 0.00016524 | 0.00018611 | 0.00022092 | 0.0 | 0.02
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Modify | 0.0041562 | 0.0042306 | 0.0043824 | 0.1 | 0.57
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Other | | 0.003202 | | | 0.43
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Nlocal: 1000 ave 1005 max 994 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Nghost: 7675.75 ave 7703 max 7648 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 149308 ave 173909 max 124842 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 597231
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Ave neighs/atom = 149.30775
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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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