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 -54.4739 0) to (38.5163 54.4739 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08152 6.21152 5.10161 Created 916 atoms create_atoms CPU = 0.000516176 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08152 6.21152 5.10161 Created 916 atoms create_atoms CPU = 0.000417948 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiIbvjH/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiIbvjH/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 = 14 38 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 28 atoms, new total = 1804 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 = 14 38 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) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14605.438 0 -14605.438 27955.177 13 0 -27921.136 0 -27921.136 -1578498.1 Loop time of 13.3395 on 1 procs for 13 steps with 1804 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 = -14605.4381747 -27921.1229533 -27921.1355137 Force two-norm initial, final = 348.449 132283 Force max component initial, final = 95.0204 32345.4 Final line search alpha, max atom move = 1.49141e-09 4.82402e-05 Iterations, force evaluations = 13 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.325 | 13.325 | 13.325 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011443 | 0.011443 | 0.011443 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003505 | | | 0.03 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17391 ave 17391 max 17391 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: 138296 ave 138296 max 138296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138296 Ave neighs/atom = 76.6608 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.27 | 15.27 | 15.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -27921.136 0 -27921.136 -1578498.1 21407.725 20 0 -27921.819 0 -27921.819 -125267.06 21407.684 Loop time of 9.28368 on 1 procs for 7 steps with 1804 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 = -27921.1355137 -27921.8115272 -27921.8192949 Force two-norm initial, final = 352979 18987.3 Force max component initial, final = 318377 17210.8 Final line search alpha, max atom move = 6.19493e-11 1.0662e-06 Iterations, force evaluations = 7 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2562 | 9.2562 | 9.2562 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007709 | 0.007709 | 0.007709 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01981 | | | 0.21 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17391 ave 17391 max 17391 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: 136712 ave 136712 max 136712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136712 Ave neighs/atom = 75.7827 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 = 14 38 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) = 13.9 | 13.9 | 13.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -27921.819 0 -27921.819 -125267.06 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17391 ave 17391 max 17391 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: 136712 ave 136712 max 136712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136712 Ave neighs/atom = 75.7827 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) = 13.9 | 13.9 | 13.9 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 -27921.819 -27921.819 38.516282 108.9478 5.1016051 -125267.06 -125267.06 -1288073.9 1223751 -311478.34 2.3447074 1057.7178 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17391 ave 17391 max 17391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68356 ave 68356 max 68356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136712 ave 136712 max 136712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136712 Ave neighs/atom = 75.7827 Neighbor list builds = 0 Dangerous builds = 0 1804 -27921.8192948905 eV 2.34470740306382 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23