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 = 3.61954 3.61954 3.61954 Created orthogonal box = (0 -58.367 0) to (29.1817 58.367 3.61954) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04054 4.04054 3.61954 Created 522 atoms create_atoms CPU = 0.000268936 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04054 4.04054 3.61954 Created 522 atoms create_atoms CPU = 0.000125885 secs 522 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXj7VQUr/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXj7VQUr/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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 9 34 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 = 1036 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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 9 34 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) = 18.53 | 18.53 | 18.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3562.2726 0 -3562.2726 194.38369 26 0 -3587.1792 0 -3587.1792 -6971.0076 Loop time of 4.52281 on 1 procs for 26 steps with 1036 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.27261318 -3587.17584447 -3587.17921383 Force two-norm initial, final = 19.701 0.17929 Force max component initial, final = 4.48741 0.0158112 Final line search alpha, max atom move = 1 0.0158112 Iterations, force evaluations = 26 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.517 | 4.517 | 4.517 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044744 | 0.0044744 | 0.0044744 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001361 | | | 0.03 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17796 ave 17796 max 17796 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: 137168 ave 137168 max 137168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137168 Ave neighs/atom = 132.402 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.55 | 18.55 | 18.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -3587.1792 0 -3587.1792 -6971.0076 12329.958 33 0 -3587.3349 0 -3587.3349 -1640.6149 12282.12 Loop time of 1.14309 on 1 procs for 7 steps with 1036 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3587.17921383 -3587.33381412 -3587.33486009 Force two-norm initial, final = 66.9725 0.214652 Force max component initial, final = 61.5377 0.0236572 Final line search alpha, max atom move = 0.000131516 3.11129e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002723 | | | 0.24 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17796 ave 17796 max 17796 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: 135996 ave 135996 max 135996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135996 Ave neighs/atom = 131.27 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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 9 34 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) = 17.19 | 17.19 | 17.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3587.3349 0 -3587.3349 -1640.6149 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17852 ave 17852 max 17852 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: 136348 ave 136348 max 136348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136348 Ave neighs/atom = 131.61 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) = 17.19 | 17.19 | 17.19 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 -3587.3349 -3587.3349 29.00956 116.734 3.6268936 -1640.6149 -1640.6149 -1.2238389 -4917.7738 -2.847054 2.2549153 209.29024 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68174 ave 68174 max 68174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136348 ave 136348 max 136348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136348 Ave neighs/atom = 131.61 Neighbor list builds = 0 Dangerous builds = 0 1036 -3587.33486009441 eV 2.2549152881998 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06