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_CuH__SM_404135993060_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 Created orthogonal box = (0 -41.589 0) to (29.4053 41.589 5.11881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23749 5.67073 5.11881 Created 532 atoms create_atoms CPU = 0.000444174 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23749 5.67073 5.11881 Created 532 atoms create_atoms CPU = 0.000295877 secs 532 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdCsfBP/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdCsfBP/CuH.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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 9 25 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 16 atoms, new total = 1048 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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 9 25 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) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3602.7445 0 -3602.7445 -6620.5477 67 0 -3628.6723 0 -3628.6723 -12871.752 Loop time of 11.2979 on 1 procs for 67 steps with 1048 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 = -3602.74445783 -3628.66907341 -3628.67234106 Force two-norm initial, final = 20.0612 0.178333 Force max component initial, final = 3.37492 0.0149305 Final line search alpha, max atom move = 1 0.0149305 Iterations, force evaluations = 67 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.24 | 11.24 | 11.24 | 0.0 | 99.49 Neigh | 0.044502 | 0.044502 | 0.044502 | 0.0 | 0.39 Comm | 0.0098577 | 0.0098577 | 0.0098577 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003644 | | | 0.03 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11465 ave 11465 max 11465 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: 136528 ave 136528 max 136528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136528 Ave neighs/atom = 130.275 Neighbor list builds = 1 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -3628.6723 0 -3628.6723 -12871.752 12519.963 74 0 -3629.082 0 -3629.082 -3077.5161 12432.38 Loop time of 0.695594 on 1 procs for 7 steps with 1048 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3628.67234106 -3629.07938951 -3629.08203292 Force two-norm initial, final = 132.505 1.7187 Force max component initial, final = 121.388 1.40827 Final line search alpha, max atom move = 0.000144724 0.000203811 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69364 | 0.69364 | 0.69364 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001413 | | | 0.20 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11494 ave 11494 max 11494 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: 136536 ave 136536 max 136536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136536 Ave neighs/atom = 130.282 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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 9 25 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) = 11.84 | 11.84 | 11.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3629.082 0 -3629.082 -3077.5161 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12678 ave 12678 max 12678 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: 136736 ave 136736 max 136736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136736 Ave neighs/atom = 130.473 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) = 11.84 | 11.84 | 11.84 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 -3629.082 -3629.082 29.386328 83.178011 5.0862817 -3077.5161 -3077.5161 -122.24808 -8929.968 -180.33232 2.3560941 724.08278 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12678 ave 12678 max 12678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68368 ave 68368 max 68368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136736 ave 136736 max 136736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136736 Ave neighs/atom = 130.473 Neighbor list builds = 0 Dangerous builds = 0 1048 -3629.08203292401 eV 2.35609410544892 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12