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 -61.4034 0) to (43.4159 61.4034 5.75057) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.85514 5.9245 5.75057 Created 916 atoms create_atoms CPU = 0.000724077 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.85514 5.9245 5.75057 Created 916 atoms create_atoms CPU = 0.000533819 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXb9MoRB/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXb9MoRB/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 = 15 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 24 atoms, new total = 1808 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 = 15 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) = 13.74 | 13.74 | 13.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6038.5011 0 -6038.5011 -12048.517 39 0 -6058.6659 0 -6058.6659 -14948.278 Loop time of 8.23317 on 1 procs for 39 steps with 1808 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 = -6038.50111681 -6058.66051973 -6058.66585552 Force two-norm initial, final = 10.3249 0.165314 Force max component initial, final = 1.4776 0.0115717 Final line search alpha, max atom move = 1 0.0115717 Iterations, force evaluations = 39 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2225 | 8.2225 | 8.2225 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074098 | 0.0074098 | 0.0074098 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003299 | | | 0.04 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16317 ave 16317 max 16317 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: 97240 ave 97240 max 97240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97240 Ave neighs/atom = 53.7832 Neighbor list builds = 0 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.74 | 13.74 | 13.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -6058.6659 0 -6058.6659 -14948.278 30660.695 49 0 -6060.9727 0 -6060.9727 -2079.4274 30157.624 Loop time of 1.74928 on 1 procs for 10 steps with 1808 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 = -6058.66585552 -6060.97171861 -6060.97271156 Force two-norm initial, final = 391.227 0.262005 Force max component initial, final = 289.481 0.0258006 Final line search alpha, max atom move = 0.000259545 6.69642e-06 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7445 | 1.7445 | 1.7445 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00357 | | | 0.20 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16318 ave 16318 max 16318 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: 97704 ave 97704 max 97704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97704 Ave neighs/atom = 54.0398 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 = 14 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) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6060.9727 0 -6060.9727 -2079.4274 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16405 ave 16405 max 16405 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: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 54.1593 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) = 12.37 | 12.37 | 12.37 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 -6060.9727 -6060.9727 43.101723 122.80677 5.6974455 -2079.4274 -2079.4274 -0.55946393 -6237.884 0.16112552 2.5529168 741.43607 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16405 ave 16405 max 16405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48960 ave 48960 max 48960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 54.1593 Neighbor list builds = 0 Dangerous builds = 0 1808 -6060.97271155934 eV 2.55291680107204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10