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 -57.5098 0) to (28.7529 57.5098 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60046 4.60046 4.06627 Created 402 atoms create_atoms CPU = 0.000189066 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60046 4.60046 4.06627 Created 402 atoms create_atoms CPU = 7.51019e-05 secs 402 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQqfWxS/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQqfWxS/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 38 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 5 atoms, new total = 799 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 38 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) = 8.865 | 8.865 | 8.865 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2661.607 0 -2661.607 -5265.3252 23 0 -2675.9902 0 -2675.9902 -6687.0835 Loop time of 2.15972 on 1 procs for 23 steps with 799 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 = -2661.60697973 -2675.98756451 -2675.99021791 Force two-norm initial, final = 11.2597 0.124874 Force max component initial, final = 2.40599 0.0122631 Final line search alpha, max atom move = 1 0.0122631 Iterations, force evaluations = 23 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1561 | 2.1561 | 2.1561 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026901 | 0.0026901 | 0.0026901 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009069 | | | 0.04 Nlocal: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12137 ave 12137 max 12137 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: 43228 ave 43228 max 43228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43228 Ave neighs/atom = 54.1026 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.865 | 8.865 | 8.865 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -2675.9902 0 -2675.9902 -6687.0835 13447.734 34 0 -2676.3946 0 -2676.3946 -1436.5873 13351.269 Loop time of 0.723085 on 1 procs for 11 steps with 799 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2675.99021791 -2676.39388769 -2676.39455063 Force two-norm initial, final = 82.4491 0.219202 Force max component initial, final = 81.1832 0.0651605 Final line search alpha, max atom move = 0.000469474 3.05912e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72019 | 0.72019 | 0.72019 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002129 | | | 0.29 Nlocal: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12116 ave 12116 max 12116 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: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 54.3204 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 38 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) = 8.375 | 8.375 | 8.375 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2676.3946 0 -2676.3946 -1436.5873 Loop time of 9.53674e-07 on 1 procs for 0 steps with 799 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: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12116 ave 12116 max 12116 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: 43526 ave 43526 max 43526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43526 Ave neighs/atom = 54.4756 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) = 8.375 | 8.375 | 8.375 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 -2676.3946 -2676.3946 28.454277 115.01959 4.0794644 -1436.5873 -1436.5873 7.7381766 -4324.4419 6.9418322 2.3816262 288.95342 Loop time of 1.19209e-06 on 1 procs for 0 steps with 799 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 | | 1.192e-06 | | |100.00 Nlocal: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12116 ave 12116 max 12116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21763 ave 21763 max 21763 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43526 ave 43526 max 43526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43526 Ave neighs/atom = 54.4756 Neighbor list builds = 0 Dangerous builds = 0 799 -2676.39455063446 eV 2.38162616775523 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03