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 -46.2007 0) to (32.6662 46.2007 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57716 6.19717 5.10161 Created 660 atoms create_atoms CPU = 0.000356913 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57716 6.19717 5.10161 Created 660 atoms create_atoms CPU = 0.000275135 secs 660 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX7hMyLd/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX7hMyLd/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 = 12 33 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 24 atoms, new total = 1296 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 = 12 33 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) = 10.53 | 10.53 | 10.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10389.96 0 -10389.96 59134.269 19 0 -23668.232 0 -23668.232 -3.0482196e+08 Loop time of 11.7857 on 1 procs for 19 steps with 1296 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10389.9599845 -23668.2324611 -23668.2324611 Force two-norm initial, final = 397.521 1.67289e+06 Force max component initial, final = 93.726 472806 Final line search alpha, max atom move = 1.18116e-19 5.5846e-14 Iterations, force evaluations = 19 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.771 | 11.771 | 11.771 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011319 | 0.011319 | 0.011319 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00331 | | | 0.03 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14498 ave 14498 max 14498 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: 99104 ave 99104 max 99104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99104 Ave neighs/atom = 76.4691 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -23668.232 0 -23668.232 -3.0482196e+08 15398.722 41 0 -28138.354 0 -28138.354 -25098787 15400.313 Loop time of 16.2749 on 1 procs for 22 steps with 1296 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23668.2324611 -28138.3528205 -28138.3543336 Force two-norm initial, final = 3.50835e+06 431511 Force max component initial, final = 2.86799e+06 412039 Final line search alpha, max atom move = 1.72119e-11 7.09198e-06 Iterations, force evaluations = 22 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.223 | 16.223 | 16.223 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03801 | | | 0.23 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14474 ave 14474 max 14474 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: 95904 ave 95904 max 95904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95904 Ave neighs/atom = 74 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 = 12 33 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) = 10.01 | 10.01 | 10.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -28138.354 0 -28138.354 -25098787 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14474 ave 14474 max 14474 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: 95888 ave 95888 max 95888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95888 Ave neighs/atom = 73.9877 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) = 10.01 | 10.01 | 10.01 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 -28138.354 -28138.354 32.672748 92.401311 5.1011225 -25098787 -25098787 -42875189 -32653350 232179.34 2.3344031 699.86836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14474 ave 14474 max 14474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47944 ave 47944 max 47944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95888 ave 95888 max 95888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95888 Ave neighs/atom = 73.9877 Neighbor list builds = 0 Dangerous builds = 0 1296 -28138.3543335511 eV 2.33440312098114 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28