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 (31.8595 36.7918 6.24817) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71838 5.65973 6.24817 Created 630 atoms create_atoms CPU = 0.000450134 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71838 5.65973 6.24817 Created 629 atoms create_atoms CPU = 0.00028491 secs 629 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwAeL5p/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwAeL5p/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 26 3 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 32 atoms, new total = 1227 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 26 3 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) = 9.704 | 9.704 | 9.704 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9822.7754 0 -9822.7754 45306.193 20 0 -14358.035 0 -14358.035 -491330.61 Loop time of 13.7941 on 1 procs for 20 steps with 1227 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 = -9822.77535164 -14358.0284436 -14358.0351789 Force two-norm initial, final = 283.633 3073.04 Force max component initial, final = 64.1698 1211.44 Final line search alpha, max atom move = 1.28479e-09 1.55644e-06 Iterations, force evaluations = 20 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.779 | 13.779 | 13.779 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003759 | | | 0.03 Nlocal: 1227 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11715 ave 11715 max 11715 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: 93158 ave 93158 max 93158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93158 Ave neighs/atom = 75.9234 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.704 | 9.704 | 9.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -14358.035 0 -14358.035 -491330.61 14647.857 21 0 -14358.035 0 -14358.035 -332940.75 14647.857 Loop time of 1.03103 on 1 procs for 1 steps with 1227 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 = -14358.0351789 -14358.0351789 -14358.0354332 Force two-norm initial, final = 9548.3 6500.32 Force max component initial, final = 9030.5 6144.38 Final line search alpha, max atom move = 4.32562e-10 2.65783e-06 Iterations, force evaluations = 1 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0282 | 1.0282 | 1.0282 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002102 | | | 0.20 Nlocal: 1227 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11705 ave 11705 max 11705 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: 91290 ave 91290 max 91290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91290 Ave neighs/atom = 74.401 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 26 3 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) = 9.21 | 9.21 | 9.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14358.035 0 -14358.035 -332940.75 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1227 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: 1227 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11705 ave 11705 max 11705 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: 91290 ave 91290 max 91290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91290 Ave neighs/atom = 74.401 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) = 9.21 | 9.21 | 9.21 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 -14358.035 -14358.035 31.859547 73.583688 6.2481713 -332940.75 -332940.75 -672070.04 -290830.92 -35921.271 2.3161216 1045.3267 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1227 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: 1227 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11705 ave 11705 max 11705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45645 ave 45645 max 45645 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91290 ave 91290 max 91290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91290 Ave neighs/atom = 74.401 Neighbor list builds = 0 Dangerous builds = 0 1227 -14358.0354331881 eV 2.31612163692365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15