LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Demonstrate MLIAP/PyTorch interface to linear ACE potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 variable a equal 3.316 units metal # generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable nx equal 4 variable ny equal ${nrep} variable ny equal 4 variable nz equal ${nrep} variable nz equal 4 boundary p p p lattice bcc $a lattice bcc 3.316 Lattice spacing in x,y,z = 3.316 3.316 3.316 region box block 0 ${nx} 0 ${ny} 0 ${nz} region box block 0 4 0 ${ny} 0 ${nz} region box block 0 4 0 4 0 ${nz} region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264) create_atoms CPU = 0.000 seconds mass 1 180.88 # choose potential pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace Loading python model complete. pair_coeff * * Ta # Setup output compute eatom all pe/atom compute energy all reduce sum c_eatom compute satom all stress/atom NULL compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) thermo_style custom step temp epair c_energy etotal press v_press thermo 10 thermo_modify norm yes # Set up NVE run timestep 0.5e-3 neighbor 1.0 bin neigh_modify once no every 1 delay 0 check yes # Run MD velocity all create 300.0 4928459 loop geom fix 1 all nve # Uncomment dumps commands for visualization #dump 0 all cfg 10 min.*.cfg mass type xs ys zs #dump_modify 0 element Ta run ${nsteps} run 100 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.684 ghost atom cutoff = 10.684 binsize = 5.3419999, bins = 3 3 3 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) = 3029 | 3029 | 3029 Mbytes Step Temp E_pair c_energy TotEng Press v_press 0 300 -10.799771 -10.799771 -10.761296 -124096.28 124096.28 10 297.05593 -10.799394 -10.799394 -10.761296 -124021.81 124021.81 20 293.90126 -10.798989 -10.798989 -10.761296 -123931.98 123931.98 30 290.75573 -10.798586 -10.798586 -10.761296 -123830.65 123830.65 40 287.87299 -10.798216 -10.798216 -10.761296 -123723.2 123723.2 50 285.52822 -10.797915 -10.797915 -10.761296 -123616.33 123616.33 60 283.89424 -10.806252 -10.806252 -10.769843 -123186.35 123186.35 70 283.0133 -10.814468 -10.814468 -10.778171 -122622.74 122622.74 80 283.82159 -10.850734 -10.850734 -10.814333 -121100.05 121100.05 90 285.70388 -10.87694 -10.87694 -10.840299 -119481.05 119481.05 100 289.39 -10.889368 -10.889368 -10.852253 -118417.49 118417.49 Loop time of 1.42477 on 4 procs for 100 steps with 128 atoms Performance: 3.032 ns/day, 7.915 hours/ns, 70.187 timesteps/s, 8.984 katom-step/s 97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3575 | 1.3845 | 1.4057 | 1.7 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016517 | 0.03758 | 0.064384 | 10.0 | 2.64 Output | 0.0016464 | 0.0016915 | 0.0017802 | 0.1 | 0.12 Modify | 0.00010363 | 0.00011648 | 0.00012936 | 0.0 | 0.01 Other | | 0.0008911 | | | 0.06 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1499 ave 1499 max 1499 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 9024 ave 9024 max 9024 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36096 Ave neighs/atom = 282 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03