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 -42.0726 0) to (14.8736 42.0726 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.12443 6.18661 5.10161 Created 274 atoms create_atoms CPU = 0.000409126 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.12443 6.18661 5.10161 Created 274 atoms create_atoms CPU = 0.00020504 secs 274 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXEoJPp0/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXEoJPp0/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 30 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 7 atoms, new total = 541 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 30 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) = 8.703 | 8.703 | 8.703 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10958.199 0 -10958.199 2.6789424e+09 3 0 -13040.921 0 -13040.921 -2210643.1 Loop time of 2.07881 on 1 procs for 3 steps with 541 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10958.199265 -13040.9096586 -13040.9210739 Force two-norm initial, final = 6.50526e+06 5658.3 Force max component initial, final = 2.19475e+06 1940.3 Final line search alpha, max atom move = 8.81258e-10 1.70991e-06 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0753 | 2.0753 | 2.0753 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028336 | 0.0028336 | 0.0028336 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007002 | | | 0.03 Nlocal: 541 ave 541 max 541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9516 ave 9516 max 9516 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: 41534 ave 41534 max 41534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41534 Ave neighs/atom = 76.7726 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 : 3 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.703 | 8.703 | 8.703 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3 0 -13040.921 0 -13040.921 -2210643.1 6384.8847 4 0 -13040.922 0 -13040.922 -605927.97 6384.8838 Loop time of 0.438098 on 1 procs for 1 steps with 541 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13040.9210739 -13040.9210739 -13040.9219399 Force two-norm initial, final = 7127.36 2040.84 Force max component initial, final = 4027.62 963.628 Final line search alpha, max atom move = 9.69865e-10 9.34589e-07 Iterations, force evaluations = 1 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4363 | 0.4363 | 0.4363 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001277 | | | 0.29 Nlocal: 541 ave 541 max 541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9516 ave 9516 max 9516 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: 41534 ave 41534 max 41534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41534 Ave neighs/atom = 76.7726 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 30 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) = 8.209 | 8.209 | 8.209 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13040.922 0 -13040.922 -605927.97 Loop time of 9.53674e-07 on 1 procs for 0 steps with 541 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: 541 ave 541 max 541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9516 ave 9516 max 9516 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: 41534 ave 41534 max 41534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41534 Ave neighs/atom = 76.7726 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) = 8.209 | 8.209 | 8.209 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 -13040.922 -13040.922 14.873622 84.145131 5.10161 -605927.97 -605927.97 -39663.049 -1536315.1 -241805.81 1.8036917 342.71408 Loop time of 1.90735e-06 on 1 procs for 0 steps with 541 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: 541 ave 541 max 541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9516 ave 9516 max 9516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20767 ave 20767 max 20767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41534 ave 41534 max 41534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41534 Ave neighs/atom = 76.7726 Neighbor list builds = 0 Dangerous builds = 0 541 -13040.9219399164 eV 1.80369171273233 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02