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 -38.3506 0) to (38.347 38.3506 3.60738) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09031 5.09031 3.60738 Created 453 atoms create_atoms CPU = 0.000298023 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09031 5.09031 3.60738 Created 453 atoms create_atoms CPU = 0.000146866 secs 453 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdsX4Yk/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdsX4Yk/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 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 5 atoms, new total = 901 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 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) = 9.631 | 9.631 | 9.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 87437.061 0 87437.061 -1.1659779e+10 9 0 -15761.425 0 -15761.425 -157940.09 Loop time of 8.89434 on 1 procs for 9 steps with 901 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 = 87437.0614356 -15761.4228008 -15761.4246634 Force two-norm initial, final = 3.79384e+07 1977.71 Force max component initial, final = 1.28611e+07 1193.16 Final line search alpha, max atom move = 1.35932e-09 1.62189e-06 Iterations, force evaluations = 9 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8837 | 8.8837 | 8.8837 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083675 | 0.0083675 | 0.0083675 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002282 | | | 0.03 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12217 ave 12217 max 12217 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: 69246 ave 69246 max 69246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69246 Ave neighs/atom = 76.8546 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.631 | 9.631 | 9.631 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -15761.425 0 -15761.425 -157940.09 10610.264 10 0 -15761.425 0 -15761.425 32568.195 10610.264 Loop time of 0.994506 on 1 procs for 1 steps with 901 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15761.4246634 -15761.4246634 -15761.4247212 Force two-norm initial, final = 4589.46 2785.92 Force max component initial, final = 4128.71 1735.02 Final line search alpha, max atom move = 4.7306e-10 8.2077e-07 Iterations, force evaluations = 1 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99151 | 0.99151 | 0.99151 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002158 | | | 0.22 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12217 ave 12217 max 12217 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: 69218 ave 69218 max 69218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69218 Ave neighs/atom = 76.8235 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 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) = 9.138 | 9.138 | 9.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15761.425 0 -15761.425 32568.195 Loop time of 9.53674e-07 on 1 procs for 0 steps with 901 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: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12217 ave 12217 max 12217 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: 69218 ave 69218 max 69218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69218 Ave neighs/atom = 76.8235 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) = 9.138 | 9.138 | 9.138 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 -15761.425 -15761.425 38.347011 76.701238 3.6073834 32568.195 32568.195 -261993 128076.47 231621.11 1.8166466 789.52349 Loop time of 2.14577e-06 on 1 procs for 0 steps with 901 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: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12217 ave 12217 max 12217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34609 ave 34609 max 34609 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69218 ave 69218 max 69218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69218 Ave neighs/atom = 76.8235 Neighbor list builds = 0 Dangerous builds = 0 901 -15761.4247212469 eV 1.81664658948405 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10