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 -62.2766 0) to (31.1365 62.2766 3.61954) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04916 5.04916 3.61954 Created 594 atoms create_atoms CPU = 0.000354052 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04916 5.04916 3.61954 Created 594 atoms create_atoms CPU = 0.000201941 secs 594 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXy9xQ5a/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXy9xQ5a/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 37 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 8 atoms, new total = 1180 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 37 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) = 18.15 | 18.15 | 18.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4061.9074 0 -4061.9074 -542.66618 49 0 -4086.5541 0 -4086.5541 -6202.4763 Loop time of 8.74524 on 1 procs for 49 steps with 1180 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4061.90740762 -4086.55073236 -4086.55412547 Force two-norm initial, final = 18.6907 0.18292 Force max component initial, final = 5.04425 0.0189041 Final line search alpha, max atom move = 1 0.0189041 Iterations, force evaluations = 49 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6369 | 8.6369 | 8.6369 | 0.0 | 98.76 Neigh | 0.097534 | 0.097534 | 0.097534 | 0.0 | 1.12 Comm | 0.0081663 | 0.0081663 | 0.0081663 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002678 | | | 0.03 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17038 ave 17038 max 17038 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: 155248 ave 155248 max 155248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155248 Ave neighs/atom = 131.566 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.14 | 18.14 | 18.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -4086.5541 0 -4086.5541 -6202.4763 14037.128 54 0 -4086.658 0 -4086.658 -2178.0069 13996.239 Loop time of 1.02338 on 1 procs for 5 steps with 1180 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4086.55412547 -4086.65720725 -4086.65802571 Force two-norm initial, final = 68.7336 0.385029 Force max component initial, final = 62.8677 0.293841 Final line search alpha, max atom move = 0.000154213 4.5314e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002109 | | | 0.21 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17045 ave 17045 max 17045 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: 155592 ave 155592 max 155592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155592 Ave neighs/atom = 131.858 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 = 9 37 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) = 16.76 | 16.76 | 16.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4086.658 0 -4086.658 -2178.0069 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17052 ave 17052 max 17052 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: 155688 ave 155688 max 155688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155688 Ave neighs/atom = 131.939 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) = 16.76 | 16.76 | 16.76 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 -4086.658 -4086.658 31.024845 124.55319 3.6219867 -2178.0069 -2178.0069 -15.730481 -6484.6309 -33.659206 2.238743 261.19598 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17052 ave 17052 max 17052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77844 ave 77844 max 77844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155688 ave 155688 max 155688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155688 Ave neighs/atom = 131.939 Neighbor list builds = 0 Dangerous builds = 0 1180 -4086.65802571158 eV 2.23874302240663 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10