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 -47.4735 0) to (33.5663 47.4735 5.11881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24489 6.07173 5.11881 Created 692 atoms create_atoms CPU = 0.000589848 secs 692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24489 6.07173 5.11881 Created 692 atoms create_atoms CPU = 0.000461817 secs 692 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUNWFwE/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUNWFwE/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 28 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 12 atoms, new total = 1372 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 28 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) = 13.2 | 13.2 | 13.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4710.1172 0 -4710.1172 -428.47265 59 0 -4749.5321 0 -4749.5321 -6761.5636 Loop time of 11.6768 on 1 procs for 59 steps with 1372 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 = -4710.11722862 -4749.52774736 -4749.53211253 Force two-norm initial, final = 30.9495 0.171238 Force max component initial, final = 5.29344 0.0263439 Final line search alpha, max atom move = 0.881731 0.0232282 Iterations, force evaluations = 59 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 98.87 Neigh | 0.11804 | 0.11804 | 0.11804 | 0.0 | 1.01 Comm | 0.0097051 | 0.0097051 | 0.0097051 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003851 | | | 0.03 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14336 ave 14336 max 14336 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: 180708 ave 180708 max 180708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180708 Ave neighs/atom = 131.711 Neighbor list builds = 2 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -4749.5321 0 -4749.5321 -6761.5636 16313.715 62 0 -4749.6451 0 -4749.6451 -1621.1867 16253.959 Loop time of 0.610161 on 1 procs for 3 steps with 1372 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 = -4749.53211253 -4749.64063814 -4749.64507797 Force two-norm initial, final = 83.7498 5.79373 Force max component initial, final = 71.0195 5.76317 Final line search alpha, max atom move = 7.22613e-05 0.000416454 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60858 | 0.60858 | 0.60858 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001174 | | | 0.19 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 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: 180632 ave 180632 max 180632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180632 Ave neighs/atom = 131.656 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 28 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) = 12.71 | 12.71 | 12.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4749.6451 0 -4749.6451 -1621.1867 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1372 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: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 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: 180784 ave 180784 max 180784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180784 Ave neighs/atom = 131.767 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) = 12.71 | 12.71 | 12.71 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 -4749.6451 -4749.6451 33.53163 94.946968 5.1053251 -1621.1867 -1621.1867 567.49755 -5486.4644 55.406682 2.3390764 1020.5527 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1372 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 | | 2.146e-06 | | |100.00 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90392 ave 90392 max 90392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180784 ave 180784 max 180784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180784 Ave neighs/atom = 131.767 Neighbor list builds = 0 Dangerous builds = 0 1372 -4749.64507796891 eV 2.3390764430437 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13