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 -36.0774 0) to (5.10161 36.0774 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10161 3.60738 5.10161 Created 84 atoms create_atoms CPU = 0.000193119 secs 84 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10161 3.60738 5.10161 Created 84 atoms create_atoms CPU = 4.00543e-05 secs 84 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdu0aKy/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdu0aKy/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 = 2 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 4 atoms, new total = 164 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 = 2 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) = 7.855 | 7.855 | 7.855 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -820.67095 0 -820.67095 1452844 15 0 -10092.992 0 -10092.992 -1970414.5 Loop time of 1.86924 on 1 procs for 15 steps with 164 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 = -820.670954476 -10092.9911574 -10092.992198 Force two-norm initial, final = 493.796 1228 Force max component initial, final = 101.86 308.538 Final line search alpha, max atom move = 2.57238e-09 7.93677e-07 Iterations, force evaluations = 15 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8641 | 1.8641 | 1.8641 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042655 | 0.0042655 | 0.0042655 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008776 | | | 0.05 Nlocal: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6491 ave 6491 max 6491 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: 13032 ave 13032 max 13032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13032 Ave neighs/atom = 79.4634 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.855 | 7.855 | 7.855 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -10092.992 0 -10092.992 -1970414.5 1877.934 16 0 -10092.992 0 -10092.992 -560194.22 1877.9341 Loop time of 0.257019 on 1 procs for 1 steps with 164 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10092.992198 -10092.992198 -10092.9922733 Force two-norm initial, final = 1294.13 608.551 Force max component initial, final = 308.538 288.773 Final line search alpha, max atom move = 6.76353e-09 1.95312e-06 Iterations, force evaluations = 1 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2554 | 0.2554 | 0.2554 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00116 | | | 0.45 Nlocal: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6491 ave 6491 max 6491 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: 12592 ave 12592 max 12592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12592 Ave neighs/atom = 76.7805 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 = 2 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) = 7.362 | 7.362 | 7.362 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10092.992 0 -10092.992 -560194.22 Loop time of 1.90735e-06 on 1 procs for 0 steps with 164 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 | | 1.907e-06 | | |100.00 Nlocal: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6491 ave 6491 max 6491 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: 12592 ave 12592 max 12592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12592 Ave neighs/atom = 76.7805 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) = 7.362 | 7.362 | 7.362 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 -10092.992 -10092.992 5.1016106 72.154883 5.1016106 -560194.22 -560194.22 246368.9 -2173320.5 246368.9 2.3678908 98.088753 Loop time of 1.90735e-06 on 1 procs for 0 steps with 164 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 | | 1.907e-06 | | |100.00 Nlocal: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6491 ave 6491 max 6491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6296 ave 6296 max 6296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12592 ave 12592 max 12592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12592 Ave neighs/atom = 76.7805 Neighbor list builds = 0 Dangerous builds = 0 164 -10092.9922733004 eV 2.36789076332106 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02