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 -66.5205 0) to (33.2584 66.5205 3.60738) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08658 5.08658 3.60738 Created 682 atoms create_atoms CPU = 0.000364065 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08658 5.08658 3.60738 Created 682 atoms create_atoms CPU = 0.000251055 secs 682 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX47Bhf7/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX47Bhf7/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 = 12 47 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 18 atoms, new total = 1346 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 = 12 47 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) = 15.55 | 15.55 | 15.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11542.492 0 -11542.492 -2.613933e+09 7 0 -17499.471 0 -17499.471 -719547.27 Loop time of 12.6679 on 1 procs for 7 steps with 1346 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11542.492299 -17499.4581316 -17499.4711405 Force two-norm initial, final = 1.94367e+07 4427.47 Force max component initial, final = 5.83714e+06 1355.61 Final line search alpha, max atom move = 1.20902e-09 1.63895e-06 Iterations, force evaluations = 7 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.651 | 12.651 | 12.651 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013424 | 0.013424 | 0.013424 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003197 | | | 0.03 Nlocal: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18553 ave 18553 max 18553 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: 103364 ave 103364 max 103364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103364 Ave neighs/atom = 76.7935 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 : 7 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.55 | 15.55 | 15.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7 0 -17499.471 0 -17499.471 -719547.27 15961.709 8 0 -17499.472 0 -17499.472 -289973.36 15961.707 Loop time of 1.30707 on 1 procs for 1 steps with 1346 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 = -17499.4711405 -17499.4711405 -17499.4717093 Force two-norm initial, final = 6717.57 3045.3 Force max component initial, final = 4788.65 858.936 Final line search alpha, max atom move = 8.15731e-10 7.0066e-07 Iterations, force evaluations = 1 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.303 | 1.303 | 1.303 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002946 | | | 0.23 Nlocal: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18553 ave 18553 max 18553 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: 103364 ave 103364 max 103364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103364 Ave neighs/atom = 76.7935 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 = 12 47 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) = 14.18 | 14.18 | 14.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17499.472 0 -17499.472 -289973.36 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1346 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: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18553 ave 18553 max 18553 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: 103364 ave 103364 max 103364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103364 Ave neighs/atom = 76.7935 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) = 14.18 | 14.18 | 14.18 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 -17499.472 -17499.472 33.258429 133.04094 3.6073833 -289973.36 -289973.36 -48042.062 -763169.21 -58708.809 1.8058411 687.89228 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1346 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: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18553 ave 18553 max 18553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103364 ave 103364 max 103364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103364 Ave neighs/atom = 76.7935 Neighbor list builds = 0 Dangerous builds = 0 1346 -17499.4717093129 eV 1.80584111910153 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14