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 -43.2922 0) to (15.3048 43.2922 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10161 6.01231 5.10161 Created 292 atoms create_atoms CPU = 0.000332832 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10161 6.01231 5.10161 Created 292 atoms create_atoms CPU = 0.000206947 secs 292 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXE8jLrX/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXE8jLrX/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 = 6 31 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 = 568 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 = 6 31 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) = 8.722 | 8.722 | 8.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4617.2557 0 -4617.2557 9058.9547 21 0 -12098.519 0 -12098.519 2.1490478e+09 Loop time of 3.46378 on 1 procs for 21 steps with 568 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4617.25567812 -12098.5167678 -12098.518763 Force two-norm initial, final = 54.0764 5.52564e+06 Force max component initial, final = 18.4393 1.54063e+06 Final line search alpha, max atom move = 4.05677e-09 0.00625 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4576 | 3.4576 | 3.4576 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049374 | 0.0049374 | 0.0049374 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001271 | | | 0.04 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9777 ave 9777 max 9777 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: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 76.2676 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.722 | 8.722 | 8.722 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -12098.519 0 -12098.519 2.1490478e+09 6760.4498 25 0 -13407.228 0 -13407.228 -1086473.4 6761.6328 Loop time of 1.64746 on 1 procs for 4 steps with 568 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12098.518763 -13407.2250406 -13407.2281805 Force two-norm initial, final = 1.58589e+07 7975.28 Force max component initial, final = 1.42159e+07 7152.08 Final line search alpha, max atom move = 1.42188e-10 1.01694e-06 Iterations, force evaluations = 4 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6405 | 1.6405 | 1.6405 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00508 | | | 0.31 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9777 ave 9777 max 9777 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: 42632 ave 42632 max 42632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42632 Ave neighs/atom = 75.0563 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 = 6 31 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) = 8.229 | 8.229 | 8.229 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13407.228 0 -13407.228 -1086473.4 Loop time of 9.53674e-07 on 1 procs for 0 steps with 568 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9777 ave 9777 max 9777 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: 42632 ave 42632 max 42632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42632 Ave neighs/atom = 75.0563 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) = 8.229 | 8.229 | 8.229 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 -13407.228 -13407.228 15.306883 86.584417 5.1018195 -1086473.4 -1086473.4 -1694920.2 -1040521.2 -523978.71 2.4200992 403.73984 Loop time of 9.53674e-07 on 1 procs for 0 steps with 568 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9777 ave 9777 max 9777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21316 ave 21316 max 21316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42632 ave 42632 max 42632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42632 Ave neighs/atom = 75.0563 Neighbor list builds = 0 Dangerous builds = 0 568 -13407.228180452 eV 2.4200992054744 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05