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 -51.701 0) to (36.5556 51.701 5.11881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73421 4.56154 5.11881 Created 822 atoms create_atoms CPU = 0.000509977 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73421 4.56154 5.11881 Created 822 atoms create_atoms CPU = 0.000351906 secs 822 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPRjlE8/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPRjlE8/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 = 11 30 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 = 1624 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 = 11 30 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) = 18.21 | 18.21 | 18.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5574.7867 0 -5574.7867 -1794.5332 47 0 -5621.5954 0 -5621.5954 -8817.3798 Loop time of 12.2764 on 1 procs for 47 steps with 1624 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 = -5574.78672449 -5621.59013037 -5621.59535344 Force two-norm initial, final = 29.9869 0.230172 Force max component initial, final = 4.70163 0.0186718 Final line search alpha, max atom move = 1 0.0186718 Iterations, force evaluations = 47 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.197 | 12.197 | 12.197 | 0.0 | 99.35 Neigh | 0.066744 | 0.066744 | 0.066744 | 0.0 | 0.54 Comm | 0.0095432 | 0.0095432 | 0.0095432 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003569 | | | 0.03 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16174 ave 16174 max 16174 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: 213046 ave 213046 max 213046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213046 Ave neighs/atom = 131.186 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.21 | 18.21 | 18.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -5621.5954 0 -5621.5954 -8817.3798 19348.704 51 0 -5621.8781 0 -5621.8781 -1069.9183 19241.733 Loop time of 0.793679 on 1 procs for 4 steps with 1624 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5621.59535344 -5621.87552486 -5621.87812783 Force two-norm initial, final = 142.123 3.26055 Force max component initial, final = 113.645 3.19764 Final line search alpha, max atom move = 7.98387e-05 0.000255295 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79183 | 0.79183 | 0.79183 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001303 | | | 0.16 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16141 ave 16141 max 16141 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: 213248 ave 213248 max 213248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213248 Ave neighs/atom = 131.31 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 = 11 30 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) = 16.46 | 16.46 | 16.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5621.8781 0 -5621.8781 -1069.9183 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16152 ave 16152 max 16152 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: 213468 ave 213468 max 213468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213468 Ave neighs/atom = 131.446 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) = 16.46 | 16.46 | 16.46 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 -5621.8781 -5621.8781 36.477592 103.40208 5.101393 -1069.9183 -1069.9183 265.68567 -3427.1028 -48.337864 2.330354 822.10822 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16152 ave 16152 max 16152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106734 ave 106734 max 106734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213468 ave 213468 max 213468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213468 Ave neighs/atom = 131.446 Neighbor list builds = 0 Dangerous builds = 0 1624 -5621.87812782937 eV 2.33035401873939 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14