LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-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 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 = 0.001 seconds mass 1 180.88 # POD potential pair_style pod pair_coeff * * Ta_param.pod Ta_coeff.pod Ta **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 bessel polynomial degree: 3 inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 four-body radial basis functions: 0 four-body angular degree: 0 five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 seven-body radial basis functions: 0 seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 number of local descriptors per element for four-body potential: 0 number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 number of local descriptors per element for all potentials: 32 number of global descriptors: 32 **************** End of POD Potentials **************** **************** Begin of Model Coefficients **************** total number of coefficients for POD potential: 32 total number of elements for PCA projection matrix: 0 total number of elements for PCA centroids: 0 **************** End of Model Coefficients **************** # 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) = 3.187 | 3.187 | 3.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -11.842971 0 -11.804496 -24843.054 10 296.87227 -11.84257 0 -11.804496 -24609.859 20 287.65971 -11.841388 0 -11.804496 -23926.722 30 272.87511 -11.839492 0 -11.804496 -22841.672 40 253.34724 -11.836988 0 -11.804496 -21429.268 50 230.17169 -11.834015 0 -11.804496 -19782.77 60 204.64408 -11.830741 0 -11.804496 -18004.755 70 178.17888 -11.827347 0 -11.804495 -16197.482 80 152.21769 -11.824017 0 -11.804495 -14454.425 90 128.13189 -11.820928 0 -11.804495 -12854.075 100 107.12666 -11.818234 0 -11.804495 -11456.437 Loop time of 0.153961 on 4 procs for 100 steps with 128 atoms Performance: 28.059 ns/day, 0.855 hours/ns, 649.516 timesteps/s, 83.138 katom-step/s 96.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1281 | 0.12977 | 0.1312 | 0.3 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01967 | 0.021169 | 0.022796 | 0.8 | 13.75 Output | 0.00045049 | 0.00053796 | 0.00078459 | 0.0 | 0.35 Modify | 0.00039544 | 0.0004393 | 0.00048043 | 0.0 | 0.29 Other | | 0.002049 | | | 1.33 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