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 -36.7918 0) to (18.3941 36.7918 3.60738) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2448 4.2448 3.60738 Created 210 atoms create_atoms CPU = 0.000211 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2448 4.2448 3.60738 Created 210 atoms create_atoms CPU = 6.69956e-05 secs 210 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX3uQ23l/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX3uQ23l/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 = 7 26 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 6 atoms, new total = 414 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 = 7 26 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) = 8.651 | 8.651 | 8.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3215.979 0 -3215.979 201369.39 26 0 -7760.4137 0 -7760.4137 -413132.02 Loop time of 5.0566 on 1 procs for 26 steps with 414 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3215.97896421 -7760.41315816 -7760.4137227 Force two-norm initial, final = 279.888 912.899 Force max component initial, final = 73.2531 315.257 Final line search alpha, max atom move = 2.53125e-09 7.97994e-07 Iterations, force evaluations = 26 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.048 | 5.048 | 5.048 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068941 | 0.0068941 | 0.0068941 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00174 | | | 0.03 Nlocal: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8841 ave 8841 max 8841 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: 31836 ave 31836 max 31836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31836 Ave neighs/atom = 76.8986 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.649 | 8.649 | 8.649 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -7760.4137 0 -7760.4137 -413132.02 4882.619 27 0 -7760.4138 0 -7760.4138 -182345.12 4882.619 Loop time of 0.592673 on 1 procs for 1 steps with 414 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 = -7760.4137227 -7760.4137227 -7760.41375489 Force two-norm initial, final = 932.15 469.777 Force max component initial, final = 315.257 153.925 Final line search alpha, max atom move = 6.579e-09 1.01267e-06 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59025 | 0.59025 | 0.59025 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001727 | | | 0.29 Nlocal: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8764 ave 8764 max 8764 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: 30976 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 74.8213 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 = 7 26 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) = 7.774 | 7.774 | 7.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7760.4138 0 -7760.4138 -182345.12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 414 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: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8764 ave 8764 max 8764 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: 30976 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 74.8213 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) = 7.774 | 7.774 | 7.774 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 -7760.4138 -7760.4138 18.394118 73.583688 3.6073834 -182345.12 -182345.12 -5396.7582 -590346.24 48707.65 2.2979452 214.70752 Loop time of 1.19209e-06 on 1 procs for 0 steps with 414 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 | | 1.192e-06 | | |100.00 Nlocal: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8764 ave 8764 max 8764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30976 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 74.8213 Neighbor list builds = 0 Dangerous builds = 0 414 -7760.41375488684 eV 2.29794517147493 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05