LAMMPS (15 Sep 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # create pickle of unified model python create_pickle here """ import lammps import lammps.mliap from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ def create_pickle(): unified = MLIAPUnifiedLJ(["Ar"]) unified.pickle('mliap_unified_lj_Ar.pkl') """ python create_pickle invoke # 3d Lennard-Jones melt units lj atom_style atomic lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) create_atoms CPU = 0.001 seconds mass 1 1.0 velocity all create 3.0 87287 loop geom pair_style mliap unified mliap_unified_lj_Ar.pkl 0 pair_coeff * * Ar neighbor 0.3 bin neigh_modify every 20 delay 0 check no fix 1 all nve #dump id all atom 50 dump.melt #dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 #dump 3 all movie 1 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 #dump 4 all custom 1 forces.xyz fx fy fz thermo 50 run 250 Neighbor list info ... update: every = 20 steps, delay = 0 steps, check = no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair mliap, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6842865 -4.8082494 0 -2.2824513 5.5666131 100 1.6712577 -4.7875609 0 -2.281301 5.6613913 150 1.6444751 -4.7471034 0 -2.2810074 5.8614211 200 1.6471542 -4.7509053 0 -2.2807916 5.8805431 250 1.6645597 -4.7774327 0 -2.2812174 5.7526089 Loop time of 3.48563 on 1 procs for 250 steps with 4000 atoms Performance: 30984.374 tau/day, 71.723 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3348 | 3.3348 | 3.3348 | 0.0 | 95.67 Neigh | 0.13055 | 0.13055 | 0.13055 | 0.0 | 3.75 Comm | 0.0089845 | 0.0089845 | 0.0089845 | 0.0 | 0.26 Output | 0.00018194 | 0.00018194 | 0.00018194 | 0.0 | 0.01 Modify | 0.0090026 | 0.0090026 | 0.0090026 | 0.0 | 0.26 Other | | 0.002151 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303576 ave 303576 max 303576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303576 Ave neighs/atom = 75.894 Neighbor list builds = 12 Dangerous builds not checked # clean up shell rm -f mliap_unified_lj_Ar.pkl Total wall time: 0:00:03