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 SNAP 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 Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.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 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 = 10.62 ghost atom cutoff = 10.62 binsize = 5.3099999, 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) = 58.24 | 58.24 | 58.24 Mbytes Step Temp E_pair c_energy TotEng Press v_press 0 300 -10.649822 -10.649822 -10.611347 -149369.7 149369.7 10 301.54363 -10.65002 -10.65002 -10.611347 -149189.04 149189.04 20 310.2497 -10.651137 -10.651137 -10.611347 -148663.85 148663.85 30 325.56462 -10.653101 -10.653101 -10.611347 -147792.6 147792.6 40 346.54011 -10.655791 -10.655791 -10.611347 -146568.54 146568.54 50 371.896 -10.659043 -10.659043 -10.611348 -144972.13 144972.13 60 400.11547 -10.662663 -10.662663 -10.611348 -143011.4 143011.4 70 429.4367 -10.666423 -10.666423 -10.611348 -140773.79 140773.79 80 457.62121 -10.685721 -10.685721 -10.627031 -137496.07 137496.07 90 481.87191 -10.697719 -10.697719 -10.635919 -133888.57 133888.57 100 500.38073 -10.708101 -10.708101 -10.643927 -130768.99 130768.99 Loop time of 24.6242 on 4 procs for 100 steps with 128 atoms Performance: 0.175 ns/day, 136.801 hours/ns, 4.061 timesteps/s, 519.813 atom-step/s 98.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.421 | 24.105 | 24.588 | 8.7 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032393 | 0.51582 | 1.1996 | 59.7 | 2.09 Output | 0.0020103 | 0.0020589 | 0.0021633 | 0.1 | 0.01 Modify | 0.00021557 | 0.00023585 | 0.00025912 | 0.0 | 0.00 Other | | 0.001166 | | | 0.00 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: 0:00:26