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 5.25591 5.10161 Created 916 atoms create_atoms CPU = 0.000456095 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08152 5.25591 5.10161 Created 916 atoms create_atoms CPU = 0.000317097 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjHV3WB/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjHV3WB/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) = 15.27 | 15.27 | 15.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14497.128 0 -14497.128 53820.125 11 0 -32268.626 0 -32268.626 -182534.73 Loop time of 13.6944 on 1 procs for 11 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 = -14497.1281771 -32268.6175101 -32268.6262245 Force two-norm initial, final = 467.988 4625.3 Force max component initial, final = 78.3893 1216.13 Final line search alpha, max atom move = 1.30408e-09 1.58593e-06 Iterations, force evaluations = 11 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.679 | 13.679 | 13.679 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003431 | | | 0.03 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17358 ave 17358 max 17358 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: 138472 ave 138472 max 138472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138472 Ave neighs/atom = 76.7583 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 : 11 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 11 0 -32268.626 0 -32268.626 -182534.73 21407.725 12 0 -32268.626 0 -32268.626 -72621.741 21407.725 Loop time of 1.79057 on 1 procs for 1 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 = -32268.6262245 -32268.6262245 -32268.6262864 Force two-norm initial, final = 6950.93 4973.52 Force max component initial, final = 5042.9 2281.16 Final line search alpha, max atom move = 3.87302e-10 8.83498e-07 Iterations, force evaluations = 1 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7858 | 1.7858 | 1.7858 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003478 | | | 0.19 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17336 ave 17336 max 17336 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: 136960 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 75.9202 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 -32268.626 0 -32268.626 -72621.741 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: 17336 ave 17336 max 17336 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: 136960 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 75.9202 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 -32268.626 -32268.626 38.516315 108.9478 5.1016105 -72621.741 -72621.741 -170724.6 -8411.0677 -38729.554 2.3503109 1027.6518 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: 17336 ave 17336 max 17336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68480 ave 68480 max 68480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136960 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 75.9202 Neighbor list builds = 0 Dangerous builds = 0 1804 -32268.6262863567 eV 2.35031090558604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16