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 -53.568 0) to (43.7351 53.568 8.86603) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.392 5.13631 5.91069 Created 1757 atoms create_atoms CPU = 0.000784874 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.392 5.13631 5.91069 Created 1757 atoms create_atoms CPU = 0.000640869 secs 1757 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXYgkio/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXYgkio/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 = 13 32 3 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 42 atoms, new total = 3472 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 = 13 32 3 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) = 21.06 | 21.06 | 21.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11958.261 0 -11958.261 -7745.0011 48 0 -12010.641 0 -12010.641 -14026.916 Loop time of 21.8008 on 1 procs for 48 steps with 3472 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 = -11958.2608796 -12010.6312221 -12010.641349 Force two-norm initial, final = 24.529 0.30172 Force max component initial, final = 3.29669 0.0311189 Final line search alpha, max atom move = 1 0.0311189 Iterations, force evaluations = 48 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.71 | 21.71 | 21.71 | 0.0 | 99.58 Neigh | 0.071546 | 0.071546 | 0.071546 | 0.0 | 0.33 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00697 | | | 0.03 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19607 ave 19607 max 19607 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: 456096 ave 456096 max 456096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456096 Ave neighs/atom = 131.364 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.08 | 21.08 | 21.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -12010.641 0 -12010.641 -14026.916 41542.704 54 0 -12012.128 0 -12012.128 -2311.7237 41193.678 Loop time of 1.84682 on 1 procs for 6 steps with 3472 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12010.641349 -12012.1209198 -12012.1278082 Force two-norm initial, final = 485.828 2.82582 Force max component initial, final = 368.224 2.20403 Final line search alpha, max atom move = 5.72897e-05 0.000126268 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.843 | 1.843 | 1.843 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00291 | | | 0.16 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19579 ave 19579 max 19579 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: 456360 ave 456360 max 456360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456360 Ave neighs/atom = 131.44 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 = 13 32 3 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) = 19.72 | 19.72 | 19.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12012.128 0 -12012.128 -2311.7237 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19635 ave 19635 max 19635 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: 457030 ave 457030 max 457030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457030 Ave neighs/atom = 131.633 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) = 19.72 | 19.72 | 19.72 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 -12012.128 -12012.128 43.499106 107.13594 8.8392429 -2311.7237 -2311.7237 -85.260242 -6783.2294 -66.681471 2.2005542 1514.9398 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19635 ave 19635 max 19635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228515 ave 228515 max 228515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 457030 ave 457030 max 457030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457030 Ave neighs/atom = 131.633 Neighbor list builds = 0 Dangerous builds = 0 3472 -12012.1278081823 eV 2.20055421765772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25