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 -74.9824 0) to (37.4892 74.9824 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73363 5.73363 4.06627 Created 682 atoms create_atoms CPU = 0.000256062 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73363 5.73363 4.06627 Created 682 atoms create_atoms CPU = 0.000155926 secs 682 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXTVYJi4/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXTVYJi4/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 = 13 49 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 = 1356 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 = 13 49 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) = 14.07 | 14.07 | 14.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4531.3438 0 -4531.3438 -5985.5124 67 0 -4548.0911 0 -4548.0911 -8508.5688 Loop time of 9.33236 on 1 procs for 67 steps with 1356 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 = -4531.34375514 -4548.0868136 -4548.09110275 Force two-norm initial, final = 10.2037 0.153113 Force max component initial, final = 2.53355 0.0109424 Final line search alpha, max atom move = 1 0.0109424 Iterations, force evaluations = 67 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2612 | 9.2612 | 9.2612 | 0.0 | 99.24 Neigh | 0.057682 | 0.057682 | 0.057682 | 0.0 | 0.62 Comm | 0.010049 | 0.010049 | 0.010049 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003454 | | | 0.04 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18545 ave 18545 max 18545 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: 73636 ave 73636 max 73636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73636 Ave neighs/atom = 54.3038 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.07 | 14.07 | 14.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -4548.0911 0 -4548.0911 -8508.5688 22860.771 78 0 -4548.8612 0 -4548.8612 -2806.6985 22680.876 Loop time of 1.11075 on 1 procs for 11 steps with 1356 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 = -4548.09110275 -4548.85798118 -4548.86122608 Force two-norm initial, final = 156.804 0.276382 Force max component initial, final = 152.857 0.054321 Final line search alpha, max atom move = 0.000161125 8.75246e-06 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002734 | | | 0.25 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18566 ave 18566 max 18566 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: 73488 ave 73488 max 73488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73488 Ave neighs/atom = 54.1947 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 = 12 49 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) = 12.69 | 12.69 | 12.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4548.8612 0 -4548.8612 -2806.6985 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18668 ave 18668 max 18668 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: 73576 ave 73576 max 73576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73576 Ave neighs/atom = 54.2596 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) = 12.69 | 12.69 | 12.69 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 -4548.8612 -4548.8612 37.090789 149.96473 4.0775999 -2806.6985 -2806.6985 1.3528094 -8420.7633 -0.68514409 2.5723114 188.29751 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18668 ave 18668 max 18668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36788 ave 36788 max 36788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73576 ave 73576 max 73576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73576 Ave neighs/atom = 54.2596 Neighbor list builds = 0 Dangerous builds = 0 1356 -4548.86122607854 eV 2.57231137508193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10