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 -69.2496 0) to (39.9792 69.2496 6.26923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89856 5.2975 6.26923 Created 1466 atoms create_atoms CPU = 0.000898838 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89856 5.2975 6.26923 Created 1466 atoms create_atoms CPU = 0.000735044 secs 1466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXn7tAB/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXn7tAB/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 = 12 41 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 28 atoms, new total = 2904 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 = 12 41 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) = 21.75 | 21.75 | 21.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10020.911 0 -10020.911 -7395.0489 130 0 -10054.623 0 -10054.623 -14157.162 Loop time of 56.4265 on 1 procs for 130 steps with 2904 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 = -10020.9107179 -10054.6140438 -10054.623459 Force two-norm initial, final = 18.7752 0.278986 Force max component initial, final = 2.84432 0.0362749 Final line search alpha, max atom move = 1 0.0362749 Iterations, force evaluations = 130 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.981 | 55.981 | 55.981 | 0.0 | 99.21 Neigh | 0.3951 | 0.3951 | 0.3951 | 0.0 | 0.70 Comm | 0.033614 | 0.033614 | 0.033614 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01656 | | | 0.03 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22006 ave 22006 max 22006 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: 382448 ave 382448 max 382448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382448 Ave neighs/atom = 131.697 Neighbor list builds = 5 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.75 | 21.75 | 21.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -10054.623 0 -10054.623 -14157.162 34713.235 136 0 -10055.557 0 -10055.557 -4191.3104 34464.292 Loop time of 2.19928 on 1 procs for 6 steps with 2904 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 = -10054.623459 -10055.5546282 -10055.5566494 Force two-norm initial, final = 353.082 0.324977 Force max component initial, final = 280.997 0.0352924 Final line search alpha, max atom move = 7.65956e-05 2.70324e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.191 | 2.191 | 2.191 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007144 | | | 0.32 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21986 ave 21986 max 21986 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: 382268 ave 382268 max 382268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382268 Ave neighs/atom = 131.635 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 = 12 41 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) = 20.38 | 20.38 | 20.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10055.557 0 -10055.557 -4191.3104 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22060 ave 22060 max 22060 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: 382736 ave 382736 max 382736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382736 Ave neighs/atom = 131.796 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) = 20.38 | 20.38 | 20.38 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 -10055.557 -10055.557 39.785806 138.49912 6.2545231 -4191.3104 -4191.3104 -0.48313489 -12572.73 -0.71834057 2.2424201 1112.9533 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22060 ave 22060 max 22060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191368 ave 191368 max 191368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382736 ave 382736 max 382736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382736 Ave neighs/atom = 131.796 Neighbor list builds = 0 Dangerous builds = 0 2904 -10055.5566494422 eV 2.24242008911394 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00