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 -38.5199 0) to (27.2351 38.5199 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21152 6.08152 5.10161 Created 458 atoms create_atoms CPU = 0.000456095 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21152 6.08152 5.10161 Created 458 atoms create_atoms CPU = 0.000299931 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyt8Vox/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyt8Vox/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 = 10 27 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 20 atoms, new total = 896 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 = 10 27 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) = 9.581 | 9.581 | 9.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7238.8493 0 -7238.8493 14634.698 20 0 -16068.41 0 -16068.41 -98080.283 Loop time of 10.622 on 1 procs for 20 steps with 896 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 = -7238.84933331 -16068.4076777 -16068.4096228 Force two-norm initial, final = 152.549 2130.64 Force max component initial, final = 66.1746 797.696 Final line search alpha, max atom move = 1.94251e-09 1.54953e-06 Iterations, force evaluations = 20 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.608 | 10.608 | 10.608 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011392 | 0.011392 | 0.011392 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003095 | | | 0.03 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11394 ave 11394 max 11394 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: 68032 ave 68032 max 68032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68032 Ave neighs/atom = 75.9286 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.581 | 9.581 | 9.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -16068.41 0 -16068.41 -98080.283 10704.156 21 0 -16068.41 0 -16068.41 21084.918 10704.156 Loop time of 0.876665 on 1 procs for 1 steps with 896 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16068.4096228 -16068.4096228 -16068.4097434 Force two-norm initial, final = 2174.64 727.706 Force max component initial, final = 797.696 289.352 Final line search alpha, max atom move = 2.7547e-09 7.97078e-07 Iterations, force evaluations = 1 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87383 | 0.87383 | 0.87383 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002009 | | | 0.23 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11372 ave 11372 max 11372 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: 66068 ave 66068 max 66068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66068 Ave neighs/atom = 73.7366 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 = 10 27 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) = 8.705 | 8.705 | 8.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16068.41 0 -16068.41 21084.918 Loop time of 9.53674e-07 on 1 procs for 0 steps with 896 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: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11372 ave 11372 max 11372 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: 66068 ave 66068 max 66068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66068 Ave neighs/atom = 73.7366 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) = 8.705 | 8.705 | 8.705 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 -16068.41 -16068.41 27.235147 77.039845 5.1016105 21084.918 21084.918 4373.3196 54848.468 4032.9652 2.3784854 740.16008 Loop time of 2.14577e-06 on 1 procs for 0 steps with 896 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 | | 2.146e-06 | | |100.00 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11372 ave 11372 max 11372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33034 ave 33034 max 33034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66068 ave 66068 max 66068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66068 Ave neighs/atom = 73.7366 Neighbor list builds = 0 Dangerous builds = 0 896 -16068.4097433712 eV 2.37848535307461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11