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 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 # POD potential pair_style pod pair_coeff * * Ta_param.pod Ta_coefficients.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: 1 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: 150 total number of descriptors for all potentials: 182 **************** 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) = 3.062 | 3.062 | 3.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -11.847697 0 -11.809222 13502.169 10 296.47494 -11.847245 0 -11.809222 13529.584 20 286.0918 -11.845913 0 -11.809222 13613.884 30 269.42275 -11.843776 0 -11.809222 13759.746 40 247.39423 -11.84095 0 -11.809222 13972.073 50 221.23976 -11.837596 0 -11.809222 14253.202 60 192.43252 -11.833901 0 -11.809222 14600.367 70 162.59874 -11.830075 0 -11.809221 15004.156 80 133.41531 -11.826332 0 -11.809221 15448.418 90 106.49785 -11.82288 0 -11.809221 15911.638 100 83.288219 -11.819903 0 -11.809221 16369.373 Loop time of 0.427448 on 4 procs for 100 steps with 128 atoms Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/s 97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98 Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05 Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01 Other | | 0.0007341 | | | 0.17 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 431 ave 431 max 431 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: 1856 ave 1856 max 1856 min Histogram: 4 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: 0:00:00