LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 Created orthogonal box = (0 -36.4364 0) to (25.7619 36.4364 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54621 5.71495 5.10161 Created 410 atoms create_atoms CPU = 0.000241995 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54621 5.71495 5.10161 Created 410 atoms create_atoms CPU = 0.000129938 secs 410 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXGM6XZh/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXGM6XZh/CCu_v2.bop.table with DATE: 2015-07-06 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 9 26 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 18 atoms, new total = 802 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 9.161 | 9.161 | 9.161 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6462.0828 0 -6462.0828 1.9390478e+08 6 0 -15234.247 0 -15234.247 -553067.09 Loop time of 5.77312 on 1 procs for 6 steps with 802 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6462.08282713 -15234.2448246 -15234.2466044 Force two-norm initial, final = 706434 2105.15 Force max component initial, final = 198933 590.903 Final line search alpha, max atom move = 1.34754e-09 7.96264e-07 Iterations, force evaluations = 6 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7649 | 5.7649 | 5.7649 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064187 | 0.0064187 | 0.0064187 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001753 | | | 0.03 Nlocal: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10717 ave 10717 max 10717 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: 60968 ave 60968 max 60968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60968 Ave neighs/atom = 76.02 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.161 | 9.161 | 9.161 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6 0 -15234.247 0 -15234.247 -553067.09 9577.4541 7 0 -15234.247 0 -15234.247 -492058.03 9577.454 Loop time of 0.655724 on 1 procs for 1 steps with 802 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15234.2466044 -15234.2466044 -15234.2466313 Force two-norm initial, final = 4185.86 3747.33 Force max component initial, final = 3209.11 2872.99 Final line search alpha, max atom move = 1.21724e-09 3.49711e-06 Iterations, force evaluations = 1 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65351 | 0.65351 | 0.65351 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001583 | | | 0.24 Nlocal: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10717 ave 10717 max 10717 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: 60968 ave 60968 max 60968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60968 Ave neighs/atom = 76.02 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.667 | 8.667 | 8.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15234.247 0 -15234.247 -492058.03 Loop time of 9.53674e-07 on 1 procs for 0 steps with 802 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10717 ave 10717 max 10717 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: 60968 ave 60968 max 60968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60968 Ave neighs/atom = 76.02 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.667 | 8.667 | 8.667 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -15234.247 -15234.247 25.76187 72.872788 5.1016105 -492058.03 -492058.03 -480611.72 -745299.04 -250263.32 1.8108365 677.42964 Loop time of 9.53674e-07 on 1 procs for 0 steps with 802 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10717 ave 10717 max 10717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30484 ave 30484 max 30484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60968 ave 60968 max 60968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60968 Ave neighs/atom = 76.02 Neighbor list builds = 0 Dangerous builds = 0 802 -15234.2466313358 eV 1.81083650669587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06