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_CuH__SM_404135993060_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 Created orthogonal box = (0 -46.3564 0) to (32.7764 46.3564 5.11881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59596 6.21805 5.11881 Created 660 atoms create_atoms CPU = 0.000396967 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59596 6.21805 5.11881 Created 660 atoms create_atoms CPU = 0.000239134 secs 660 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKQJiOF/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKQJiOF/CuH.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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 10 27 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 20 atoms, new total = 1300 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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 10 27 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) = 12.79 | 12.79 | 12.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4472.5328 0 -4472.5328 -5763.6218 57 0 -4499.6908 0 -4499.6908 -15975.621 Loop time of 11.1831 on 1 procs for 57 steps with 1300 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 = -4472.53283134 -4499.68759849 -4499.69080947 Force two-norm initial, final = 20.9237 0.194014 Force max component initial, final = 5.15965 0.0269998 Final line search alpha, max atom move = 1 0.0269998 Iterations, force evaluations = 57 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.13 | 11.13 | 11.13 | 0.0 | 99.52 Neigh | 0.040411 | 0.040411 | 0.040411 | 0.0 | 0.36 Comm | 0.0092227 | 0.0092227 | 0.0092227 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00364 | | | 0.03 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13194 ave 13194 max 13194 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: 169432 ave 169432 max 169432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169432 Ave neighs/atom = 130.332 Neighbor list builds = 1 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.78 | 12.78 | 12.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4499.6908 0 -4499.6908 -15975.621 15554.966 65 0 -4500.4364 0 -4500.4364 -3140.1905 15411.309 Loop time of 1.13598 on 1 procs for 8 steps with 1300 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4499.69080947 -4500.43593364 -4500.43642102 Force two-norm initial, final = 210.713 2.11261 Force max component initial, final = 170.177 2.08582 Final line search alpha, max atom move = 0.00020675 0.000431243 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002244 | | | 0.20 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13170 ave 13170 max 13170 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: 169008 ave 169008 max 169008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169008 Ave neighs/atom = 130.006 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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 10 27 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) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4500.4364 0 -4500.4364 -3140.1905 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14601 ave 14601 max 14601 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: 169720 ave 169720 max 169720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169720 Ave neighs/atom = 130.554 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) = 12.7 | 12.7 | 12.7 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 -4500.4364 -4500.4364 32.547529 92.712779 5.1071888 -3140.1905 -3140.1905 -215.33036 -9220.3138 15.072689 2.2958067 708.25494 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84860 ave 84860 max 84860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169720 ave 169720 max 169720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169720 Ave neighs/atom = 130.554 Neighbor list builds = 0 Dangerous builds = 0 1300 -4500.4364210162 eV 2.29580667955744 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13