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 -36.0774 0) to (18.0369 36.0774 3.60738) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05034 5.05034 3.60738 Created 202 atoms create_atoms CPU = 0.000411034 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05034 5.05034 3.60738 Created 202 atoms create_atoms CPU = 9.20296e-05 secs 202 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXfxdmTz/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXfxdmTz/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 = 7 26 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 8 atoms, new total = 396 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 = 7 26 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) = 8.189 | 8.189 | 8.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 18789.424 0 18789.424 8.2003748e+08 15 0 -7620.2686 0 -7620.2686 -1466408.8 Loop time of 3.73561 on 1 procs for 15 steps with 396 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 18789.4243429 -7620.26331728 -7620.26855698 Force two-norm initial, final = 2.54472e+06 3311.3 Force max component initial, final = 929604 1489.96 Final line search alpha, max atom move = 1.09117e-09 1.6258e-06 Iterations, force evaluations = 15 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7295 | 3.7295 | 3.7295 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048528 | 0.0048528 | 0.0048528 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001285 | | | 0.03 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7899 ave 7899 max 7899 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: 30220 ave 30220 max 30220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30220 Ave neighs/atom = 76.3131 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.208 | 8.208 | 8.208 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -7620.2686 0 -7620.2686 -1466408.8 4694.8351 16 0 -7620.2689 0 -7620.2689 -645599.84 4694.8347 Loop time of 0.362358 on 1 procs for 1 steps with 396 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7620.26855698 -7620.26855698 -7620.2688834 Force two-norm initial, final = 5552.96 2443.46 Force max component initial, final = 4110.76 1805.98 Final line search alpha, max atom move = 9.50249e-10 1.71614e-06 Iterations, force evaluations = 1 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3609 | 0.3609 | 0.3609 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001032 | | | 0.28 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7899 ave 7899 max 7899 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: 29692 ave 29692 max 29692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29692 Ave neighs/atom = 74.9798 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 = 7 26 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) = 7.714 | 7.714 | 7.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7620.2689 0 -7620.2689 -645599.84 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7899 ave 7899 max 7899 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: 29692 ave 29692 max 29692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29692 Ave neighs/atom = 74.9798 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) = 7.714 | 7.714 | 7.714 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 -7620.2689 -7620.2689 18.036917 72.154883 3.6073832 -645599.84 -645599.84 -268192.68 -1052289.9 -616316.94 2.3531038 196.23091 Loop time of 1.19209e-06 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7899 ave 7899 max 7899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14846 ave 14846 max 14846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29692 ave 29692 max 29692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29692 Ave neighs/atom = 74.9798 Neighbor list builds = 0 Dangerous builds = 0 396 -7620.26888340109 eV 2.35310383353763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04