LAMMPS (27 May 2021) # Demonstrate MLIAP 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 = 3.3160000 3.3160000 3.3160000 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 (13.264000 13.264000 13.264000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms create_atoms CPU = 0.000 seconds mass 1 180.88 # choose potential include Ta06A.nn.mliap # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A # Assumes 1 LAMMPS atom type variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 73 # Specify hybrid with SNAP, ZBL pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor Reading potential file Ta06A.nn.mliap.model with DATE: 2021-03-03 Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 SNAP keyword rcutfac 4.67637 SNAP keyword twojmax 6 SNAP keyword nelems 1 SNAP keyword elems Ta SNAP keyword radelems 0.5 SNAP keyword welems 1 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword bzeroflag 0 pair_coeff 1 1 zbl ${zblz} ${zblz} pair_coeff 1 1 zbl 73 ${zblz} pair_coeff 1 1 zbl 73 73 pair_coeff * * mliap 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) 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) = 18.15 | 18.15 | 18.15 Mbytes Step Temp E_pair c_energy TotEng Press v_press 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796 20 284.53666 -11.849587 -11.849587 -11.813095 2289.1527 -2289.1527 30 266.51577 -11.847275 -11.847275 -11.813095 1851.7131 -1851.7131 40 243.05007 -11.844266 -11.844266 -11.813095 1570.684 -1570.684 50 215.51032 -11.840734 -11.840734 -11.813094 1468.1899 -1468.1899 60 185.48331 -11.836883 -11.836883 -11.813094 1524.8757 -1524.8757 70 154.6736 -11.832931 -11.832931 -11.813094 1698.3351 -1698.3351 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 Loop time of 1.46158 on 1 procs for 100 steps with 128 atoms Performance: 2.956 ns/day, 8.120 hours/ns, 68.419 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.02 Modify | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Other | | 0.0001502 | | | 0.01 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727.000 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3712.00 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7424.00 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7424 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01