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 -37.8382 0) to (46.3377 37.8382 8.83625) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89752 5.50321 5.89083 Created 1321 atoms create_atoms CPU = 0.000426054 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89752 5.50321 5.89083 Created 1321 atoms create_atoms CPU = 0.000307083 secs 1321 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXRiJui0/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXRiJui0/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 = 17 27 4 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 56 atoms, new total = 2586 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 = 17 27 4 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) = 15.43 | 15.43 | 15.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20724.896 0 -20724.896 27398.95 14 0 -34122.834 0 -34122.834 -10163576 Loop time of 23.8708 on 1 procs for 14 steps with 2586 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 = -20724.8962565 -34122.8218809 -34122.8338688 Force two-norm initial, final = 424.824 64218.1 Force max component initial, final = 87.4739 13539.8 Final line search alpha, max atom move = 1.7631e-09 2.38721e-05 Iterations, force evaluations = 14 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.852 | 23.852 | 23.852 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005767 | | | 0.02 Nlocal: 2586 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15430 ave 15430 max 15430 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: 196066 ave 196066 max 196066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196066 Ave neighs/atom = 75.8183 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -34122.834 0 -34122.834 -10163576 30985.767 17 0 -34123.109 0 -34123.109 -1125774.4 30985.714 Loop time of 5.00351 on 1 procs for 3 steps with 2586 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 = -34122.8338688 -34123.1059093 -34123.1086129 Force two-norm initial, final = 364006 42499.5 Force max component initial, final = 334938 38627 Final line search alpha, max atom move = 1.57147e-10 6.07012e-06 Iterations, force evaluations = 3 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9926 | 4.9926 | 4.9926 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029316 | 0.0029316 | 0.0029316 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007944 | | | 0.16 Nlocal: 2586 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15422 ave 15422 max 15422 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: 193444 ave 193444 max 193444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193444 Ave neighs/atom = 74.8043 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 = 17 27 4 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) = 13.68 | 13.68 | 13.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -34123.109 0 -34123.109 -1125774.4 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2586 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: 2586 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15422 ave 15422 max 15422 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: 193444 ave 193444 max 193444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193444 Ave neighs/atom = 74.8043 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) = 13.68 | 13.68 | 13.68 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 -34123.109 -34123.109 46.33762 75.676328 8.8362448 -1125774.4 -1125774.4 -1997282.3 -1435270.4 55229.346 2.2850016 2403.1045 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2586 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: 2586 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96722 ave 96722 max 96722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193444 ave 193444 max 193444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193444 Ave neighs/atom = 74.8043 Neighbor list builds = 0 Dangerous builds = 0 2586 -34123.1086128743 eV 2.28500160709225 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29