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 -80.5121 0) to (49.3009 80.5121 9.96028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70146 5.75057 6.64019 Created 2357 atoms create_atoms CPU = 0.000674009 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70146 5.75057 6.64019 Created 2357 atoms create_atoms CPU = 0.000562906 secs 2357 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrKCqEy/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrKCqEy/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 = 16 52 4 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 34 atoms, new total = 4680 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 = 16 52 4 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) = 16.98 | 16.98 | 16.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15655.172 0 -15655.172 -11178.598 32 0 -15686.21 0 -15686.21 -12681.161 Loop time of 15.3983 on 1 procs for 32 steps with 4680 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 = -15655.171788 -15686.1966729 -15686.2096346 Force two-norm initial, final = 13.9621 0.264565 Force max component initial, final = 1.72602 0.0148305 Final line search alpha, max atom move = 1 0.0148305 Iterations, force evaluations = 32 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.315 | 15.315 | 15.315 | 0.0 | 99.46 Neigh | 0.069171 | 0.069171 | 0.069171 | 0.0 | 0.45 Comm | 0.0085437 | 0.0085437 | 0.0085437 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005695 | | | 0.04 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24702 ave 24702 max 24702 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: 252834 ave 252834 max 252834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252834 Ave neighs/atom = 54.0244 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.99 | 16.99 | 16.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -15686.21 0 -15686.21 -12681.161 79071.077 41 0 -15690.704 0 -15690.704 -1485.3367 77942.297 Loop time of 3.5341 on 1 procs for 9 steps with 4680 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 = -15686.2096346 -15690.7005608 -15690.7040706 Force two-norm initial, final = 876.538 0.443555 Force max component initial, final = 647.561 0.0322912 Final line search alpha, max atom move = 8.69308e-05 2.8071e-06 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5271 | 3.5271 | 3.5271 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005342 | | | 0.15 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24769 ave 24769 max 24769 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: 253238 ave 253238 max 253238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253238 Ave neighs/atom = 54.1107 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 = 16 52 4 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) = 15.64 | 15.64 | 15.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15690.704 0 -15690.704 -1485.3367 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24789 ave 24789 max 24789 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: 253444 ave 253444 max 253444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253444 Ave neighs/atom = 54.1547 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) = 15.64 | 15.64 | 15.64 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 -15690.704 -15690.704 48.896922 161.02418 9.899211 -1485.3367 -1485.3367 0.1484988 -4456.2425 0.083893973 2.3926316 2103.7369 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24789 ave 24789 max 24789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126722 ave 126722 max 126722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253444 ave 253444 max 253444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253444 Ave neighs/atom = 54.1547 Neighbor list builds = 0 Dangerous builds = 0 4680 -15690.7040706469 eV 2.3926315532369 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20