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_2016_AlCu__SM_566399258279_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 -52.705 0) to (26.3507 52.705 3.61954) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47464 4.47464 3.61954 Created 426 atoms create_atoms CPU = 0.000191927 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47464 4.47464 3.61954 Created 426 atoms create_atoms CPU = 7.89165e-05 secs 426 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvgg7Om/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvgg7Om/AlCu.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 = 12.7 binsize = 3.45, bins = 8 31 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 = 840 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 = 12.7 binsize = 3.45, bins = 8 31 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) = 17.65 | 17.65 | 17.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2893.8583 0 -2893.8583 -6244.245 79 0 -2905.1199 0 -2905.1199 -13532.221 Loop time of 13.7959 on 1 procs for 79 steps with 840 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 = -2893.85827871 -2905.11731974 -2905.11992274 Force two-norm initial, final = 11.2057 0.156451 Force max component initial, final = 2.89369 0.0137411 Final line search alpha, max atom move = 1 0.0137411 Iterations, force evaluations = 79 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.734 | 13.734 | 13.734 | 0.0 | 99.55 Neigh | 0.04316 | 0.04316 | 0.04316 | 0.0 | 0.31 Comm | 0.014315 | 0.014315 | 0.014315 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003992 | | | 0.03 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 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: 110280 ave 110280 max 110280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110280 Ave neighs/atom = 131.286 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.66 | 17.66 | 17.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -2905.1199 0 -2905.1199 -13532.221 10053.725 87 0 -2905.492 0 -2905.492 -1813.9019 9969.8277 Loop time of 0.966956 on 1 procs for 8 steps with 840 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2905.11992274 -2905.48970105 -2905.49203583 Force two-norm initial, final = 113.534 4.98267 Force max component initial, final = 93.8582 4.73449 Final line search alpha, max atom move = 0.000177545 0.000840586 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96393 | 0.96393 | 0.96393 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002159 | | | 0.22 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 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: 110400 ave 110400 max 110400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110400 Ave neighs/atom = 131.429 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 = 12.7 binsize = 3.45, bins = 8 31 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) = 16.29 | 16.29 | 16.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2905.492 0 -2905.492 -1813.9019 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16619 ave 16619 max 16619 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: 110648 ave 110648 max 110648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110648 Ave neighs/atom = 131.724 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) = 16.29 | 16.29 | 16.29 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 -2905.492 -2905.492 26.155584 105.40993 3.6161107 -1813.9019 -1813.9019 245.08657 -6446.9144 760.12226 2.2210774 371.11502 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16619 ave 16619 max 16619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55324 ave 55324 max 55324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110648 ave 110648 max 110648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110648 Ave neighs/atom = 131.724 Neighbor list builds = 0 Dangerous builds = 0 840 -2905.49203582964 eV 2.22107743262546 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15