LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate POD Ta 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 1 by 1 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 # POD potential pair_style pod pair_coeff * * Ta_param.pod Ta_coeff.pod Ta Reading potential file Ta_param.pod with DATE: 2022-11-30 **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 inner cut-off radius: 1 outer cut-off radius: 5 bessel polynomial degree: 3 inverse polynomial degree: 6 one-body potential: 1 two-body potential: 3 6 6 three-body potential: 3 6 5 5 four-body SNAP potential: 0 0 quadratic POD potential: 0 number of basis functions for one-body potential: 1 number of basis functions for two-body potential: 6 number of basis functions for three-body potential: 25 number of basis functions for four-body potential: 0 number of descriptors for one-body potential: 1 number of descriptors for two-body potential: 6 number of descriptors for three-body potential: 25 number of descriptors for four-body potential: 0 number of descriptors for quadratic POD potential: 0 total number of descriptors for all potentials: 32 **************** End of POD Potentials **************** # Setup output 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 pod, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -11.841512 0 -11.803037 -15933.622 10 296.91721 -11.841117 0 -11.803037 -15691.904 20 287.83555 -11.839952 0 -11.803037 -14982.977 30 273.25574 -11.838082 0 -11.803037 -13853.44 40 253.98821 -11.835611 0 -11.803037 -12375.459 50 231.10664 -11.832676 0 -11.803037 -10639.774 60 205.8844 -11.829441 0 -11.803037 -8747.2222 70 179.71599 -11.826085 0 -11.803037 -6799.8371 80 154.02711 -11.822791 0 -11.803037 -4892.7805 90 130.17821 -11.819732 0 -11.803036 -3108.1226 100 109.36842 -11.817063 0 -11.803036 -1510.9592 Loop time of 1.51641 on 1 procs for 100 steps with 128 atoms Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02 Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01 Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01 Other | | 0.0001254 | | | 0.01 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 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: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7424 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01