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 -43.2291 0) to (43.225 43.2291 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73784 5.73784 4.06627 Created 454 atoms create_atoms CPU = 0.000209093 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73784 5.73784 4.06627 Created 454 atoms create_atoms CPU = 9.70364e-05 secs 454 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAeBNUm/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAeBNUm/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 = 14 28 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 = 900 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 = 14 28 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) = 8.883 | 8.883 | 8.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2996.174 0 -2996.174 -5282.6014 82 0 -3016.2264 0 -3016.2264 -9489.6754 Loop time of 7.94138 on 1 procs for 82 steps with 900 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 = -2996.17404647 -3016.22376149 -3016.22639502 Force two-norm initial, final = 11.3402 0.118446 Force max component initial, final = 2.65341 0.00964709 Final line search alpha, max atom move = 1 0.00964709 Iterations, force evaluations = 82 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8663 | 7.8663 | 7.8663 | 0.0 | 99.05 Neigh | 0.063375 | 0.063375 | 0.063375 | 0.0 | 0.80 Comm | 0.0087433 | 0.0087433 | 0.0087433 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002941 | | | 0.04 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12950 ave 12950 max 12950 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: 48888 ave 48888 max 48888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48888 Ave neighs/atom = 54.32 Neighbor list builds = 3 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.884 | 8.884 | 8.884 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -3016.2264 0 -3016.2264 -9489.6754 15196.294 93 0 -3016.7601 0 -3016.7601 -3041.4312 15062.939 Loop time of 0.755399 on 1 procs for 11 steps with 900 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.22639502 -3016.75786541 -3016.7600896 Force two-norm initial, final = 111.668 0.257475 Force max component initial, final = 105.831 0.0615029 Final line search alpha, max atom move = 0.00023757 1.46112e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75277 | 0.75277 | 0.75277 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001884 | | | 0.25 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12990 ave 12990 max 12990 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: 48896 ave 48896 max 48896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48896 Ave neighs/atom = 54.3289 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 28 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) = 8.393 | 8.393 | 8.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3016.7601 0 -3016.7601 -3041.4312 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13059 ave 13059 max 13059 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: 48960 ave 48960 max 48960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48960 Ave neighs/atom = 54.4 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) = 8.393 | 8.393 | 8.393 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 -3016.7601 -3016.7601 42.765026 86.458203 4.0739413 -3041.4312 -3041.4312 0.53646242 -9122.6414 -2.1887233 2.5782057 183.8045 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13059 ave 13059 max 13059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24480 ave 24480 max 24480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48960 ave 48960 max 48960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48960 Ave neighs/atom = 54.4 Neighbor list builds = 0 Dangerous builds = 0 900 -3016.760089605 eV 2.57820571224726 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09