LAMMPS (27 May 2021) # Demonstrate MLIAP interface to SNAP nn Cu potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 variable a equal 3.621262 units metal # generate the box and atom positions using a FCC 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 fcc $a lattice fcc 3.621262 Lattice spacing in x,y,z = 3.6212620 3.6212620 3.6212620 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 = (0.0000000 0.0000000 0.0000000) to (14.485048 14.485048 14.485048) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 256 atoms create_atoms CPU = 0.000 seconds mass 1 63.546 # choose potential pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor Reading potential file Cu.nn.mliap.model with DATE: 2021-03-03 Reading potential file Cu.snap.mliap.descriptor with DATE: 2021-03-03 SNAP keyword rcutfac 5.0 SNAP keyword twojmax 6 SNAP keyword nelems 1 SNAP keyword elems Cu SNAP keyword radelems 0.5 SNAP keyword welems 1.0 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword bzeroflag 0 SNAP keyword switchflag 1 pair_coeff * * Cu # 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 5 5 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) = 31.17 | 31.17 | 31.17 Mbytes Step Temp E_pair c_energy TotEng Press v_press 0 300 -4.0935581 -4.0935581 -4.0549315 -2916.7505 2916.7505 10 294.11049 -4.0927998 -4.0927998 -4.0549315 -2654.7826 2654.7826 20 276.89115 -4.0905826 -4.0905826 -4.0549314 -1879.2872 1879.2872 30 249.71134 -4.0870829 -4.0870829 -4.0549312 -627.47006 627.47006 40 214.92415 -4.0826036 -4.0826036 -4.054931 995.44801 -995.44801 50 175.86879 -4.0775747 -4.0775747 -4.0549307 2811.6019 -2811.6019 60 136.62706 -4.0725218 -4.0725218 -4.0549303 4640.4144 -4640.4144 70 101.48566 -4.0679968 -4.0679968 -4.05493 6313.5871 -6313.5871 80 74.248664 -4.0644897 -4.0644897 -4.0549298 7644.1364 -7644.1364 90 57.500423 -4.0623332 -4.0623332 -4.0549297 8514.2222 -8514.2222 100 52.104609 -4.0616385 -4.0616385 -4.0549298 8870.8923 -8870.8923 Loop time of 4.77867 on 1 procs for 100 steps with 256 atoms Performance: 0.904 ns/day, 26.548 hours/ns, 20.926 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7771 | 4.7771 | 4.7771 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.01 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Other | | 0.0002317 | | | 0.00 Nlocal: 256.000 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431.00 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19968.0 ave 19968 max 19968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19968 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04