108 lines
3.8 KiB
Groff
108 lines
3.8 KiB
Groff
LAMMPS (15 Sep 2022)
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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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# create pickle of unified model
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python create_pickle here """
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import lammps
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import lammps.mliap
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from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ
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def create_pickle():
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unified = MLIAPUnifiedLJ(["Ar"])
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unified.pickle('mliap_unified_lj_Ar.pkl')
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"""
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python create_pickle invoke
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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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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 1 box
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Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
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1 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 1.0
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velocity all create 3.0 87287 loop geom
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pair_style mliap unified mliap_unified_lj_Ar.pkl 0
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pair_coeff * * Ar
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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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 1 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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#dump 4 all custom 1 forces.xyz fx fy fz
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thermo 50
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run 250
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Neighbor list info ...
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update: every = 20 steps, delay = 0 steps, check = no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 12 12 12
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair mliap, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 3 -6.7733681 0 -2.2744931 -3.7033504
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50 1.6842865 -4.8082494 0 -2.2824513 5.5666131
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100 1.6712577 -4.7875609 0 -2.281301 5.6613913
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150 1.6444751 -4.7471034 0 -2.2810074 5.8614211
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200 1.6471542 -4.7509053 0 -2.2807916 5.8805431
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250 1.6645597 -4.7774327 0 -2.2812174 5.7526089
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Loop time of 3.48563 on 1 procs for 250 steps with 4000 atoms
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Performance: 30984.374 tau/day, 71.723 timesteps/s
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79.5% CPU use with 1 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 | 3.3348 | 3.3348 | 3.3348 | 0.0 | 95.67
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Neigh | 0.13055 | 0.13055 | 0.13055 | 0.0 | 3.75
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Comm | 0.0089845 | 0.0089845 | 0.0089845 | 0.0 | 0.26
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Output | 0.00018194 | 0.00018194 | 0.00018194 | 0.0 | 0.01
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Modify | 0.0090026 | 0.0090026 | 0.0090026 | 0.0 | 0.26
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Other | | 0.002151 | | | 0.06
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5506 ave 5506 max 5506 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 303576 ave 303576 max 303576 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 303576
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Ave neighs/atom = 75.894
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Neighbor list builds = 12
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Dangerous builds not checked
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# clean up
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shell rm -f mliap_unified_lj_Ar.pkl
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Total wall time: 0:00:03
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