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 = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -61.9396 0) to (30.9678 61.9396 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33927 5.33927 4.06627 Created 466 atoms create_atoms CPU = 0.00020504 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33927 5.33927 4.06627 Created 466 atoms create_atoms CPU = 9.98974e-05 secs 466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsKsqyl/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsKsqyl/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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 40 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 = 924 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 40 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) = 9.287 | 9.287 | 9.287 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3081.1255 0 -3081.1255 -6753.7398 41 0 -3094.0699 0 -3094.0699 -8295.9324 Loop time of 3.44887 on 1 procs for 41 steps with 924 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3081.12549787 -3094.06724129 -3094.06992114 Force two-norm initial, final = 9.59271 0.111505 Force max component initial, final = 2.14316 0.0146755 Final line search alpha, max atom move = 1 0.0146755 Iterations, force evaluations = 41 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.397 | 3.397 | 3.397 | 0.0 | 98.50 Neigh | 0.045793 | 0.045793 | 0.045793 | 0.0 | 1.33 Comm | 0.0045528 | 0.0045528 | 0.0045528 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001538 | | | 0.04 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14245 ave 14245 max 14245 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: 49968 ave 49968 max 49968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49968 Ave neighs/atom = 54.0779 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.287 | 9.287 | 9.287 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -3094.0699 0 -3094.0699 -8295.9324 15599.292 52 0 -3094.5721 0 -3094.5721 -1990.571 15468.571 Loop time of 0.756007 on 1 procs for 11 steps with 924 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3094.06992114 -3094.57189564 -3094.57212096 Force two-norm initial, final = 109.154 0.491936 Force max component initial, final = 103.573 0.372592 Final line search alpha, max atom move = 0.000664499 0.000247587 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7531 | 0.7531 | 0.7531 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002072 | | | 0.27 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14245 ave 14245 max 14245 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: 49916 ave 49916 max 49916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49916 Ave neighs/atom = 54.0216 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 40 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) = 8.796 | 8.796 | 8.796 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3094.5721 0 -3094.5721 -1990.571 Loop time of 9.53674e-07 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14349 ave 14349 max 14349 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: 50012 ave 50012 max 50012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50012 Ave neighs/atom = 54.1255 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) = 8.796 | 8.796 | 8.796 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 -3094.5721 -3094.5721 30.651365 123.87927 4.0738191 -1990.571 -1990.571 24.724938 -6035.1011 38.663289 2.3414802 460.20753 Loop time of 9.53674e-07 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14349 ave 14349 max 14349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50012 ave 50012 max 50012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50012 Ave neighs/atom = 54.1255 Neighbor list builds = 0 Dangerous builds = 0 924 -3094.57212096114 eV 2.34148021756143 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04