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 -43.8893 0) to (21.9429 43.8893 3.60738) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.15135 4.15135 3.60738 Created 297 atoms create_atoms CPU = 0.000253916 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.15135 4.15135 3.60738 Created 297 atoms create_atoms CPU = 8.2016e-05 secs 297 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9h4N72/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9h4N72/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 = 8 31 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 11 atoms, new total = 583 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 = 8 31 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) = 9.108 | 9.108 | 9.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4708.6134 0 -4708.6134 18723.848 14 0 -11328.061 0 -11328.061 -10901560 Loop time of 4.48222 on 1 procs for 14 steps with 583 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4708.61343982 -11328.0611989 -11328.0612769 Force two-norm initial, final = 145.005 118974 Force max component initial, final = 48.9786 58326.9 Final line search alpha, max atom move = 1.89534e-10 1.10549e-05 Iterations, force evaluations = 14 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4751 | 4.4751 | 4.4751 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057063 | 0.0057063 | 0.0057063 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001424 | | | 0.03 Nlocal: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10720 ave 10720 max 10720 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: 44508 ave 44508 max 44508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44508 Ave neighs/atom = 76.3431 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) = 9.108 | 9.108 | 9.108 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -11328.061 0 -11328.061 -10901560 6948.2322 18 0 -11328.737 0 -11328.737 -2940998 6948.2272 Loop time of 2.02537 on 1 procs for 4 steps with 583 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 = -11328.0612769 -11328.7364311 -11328.7369235 Force two-norm initial, final = 308527 24992.3 Force max component initial, final = 277005 17487.8 Final line search alpha, max atom move = 2.90244e-10 5.07572e-06 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0175 | 2.0175 | 2.0175 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021992 | 0.0021992 | 0.0021992 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005713 | | | 0.28 Nlocal: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10720 ave 10720 max 10720 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: 43814 ave 43814 max 43814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43814 Ave neighs/atom = 75.1527 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 = 8 31 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) = 8.614 | 8.614 | 8.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11328.737 0 -11328.737 -2940998 Loop time of 9.53674e-07 on 1 procs for 0 steps with 583 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: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10720 ave 10720 max 10720 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: 43814 ave 43814 max 43814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43814 Ave neighs/atom = 75.1527 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) = 8.614 | 8.614 | 8.614 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 -11328.737 -11328.737 21.942777 87.778641 3.6073939 -2940998 -2940998 2298548.9 -7089059.7 -4032483.1 2.2952936 404.11372 Loop time of 9.53674e-07 on 1 procs for 0 steps with 583 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: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10720 ave 10720 max 10720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21907 ave 21907 max 21907 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43814 ave 43814 max 43814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43814 Ave neighs/atom = 75.1527 Neighbor list builds = 0 Dangerous builds = 0 583 -11328.736923524 eV 2.29529360303259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06