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 -63.5212 0) to (31.7586 63.5212 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72696 5.72696 4.06627 Created 490 atoms create_atoms CPU = 0.000221968 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72696 5.72696 4.06627 Created 490 atoms create_atoms CPU = 0.000111818 secs 490 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFrp65M/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFrp65M/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 = 11 41 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 = 972 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 = 11 41 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) = 9.351 | 9.351 | 9.351 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3245.2179 0 -3245.2179 -6551.1045 71 0 -3258.7467 0 -3258.7467 -9320.4192 Loop time of 7.17418 on 1 procs for 71 steps with 972 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 = -3245.21790631 -3258.7437371 -3258.74667661 Force two-norm initial, final = 8.62827 0.1311 Force max component initial, final = 2.4875 0.01072 Final line search alpha, max atom move = 1 0.01072 Iterations, force evaluations = 71 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1171 | 7.1171 | 7.1171 | 0.0 | 99.20 Neigh | 0.046116 | 0.046116 | 0.046116 | 0.0 | 0.64 Comm | 0.0082171 | 0.0082171 | 0.0082171 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002732 | | | 0.04 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14777 ave 14777 max 14777 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: 52756 ave 52756 max 52756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52756 Ave neighs/atom = 54.2757 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.351 | 9.351 | 9.351 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -3258.7467 0 -3258.7467 -9320.4192 16406.125 83 0 -3259.3317 0 -3259.3317 -2979.0074 16264.244 Loop time of 0.944403 on 1 procs for 12 steps with 972 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3258.74667661 -3259.33168519 -3259.3316933 Force two-norm initial, final = 119.732 0.476932 Force max component initial, final = 114.575 0.30308 Final line search alpha, max atom move = 0.0081557 0.00247183 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94095 | 0.94095 | 0.94095 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002479 | | | 0.26 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14784 ave 14784 max 14784 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: 52752 ave 52752 max 52752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52752 Ave neighs/atom = 54.2716 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 = 11 41 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) = 8.864 | 8.864 | 8.864 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3259.3317 0 -3259.3317 -2979.0074 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14876 ave 14876 max 14876 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: 52804 ave 52804 max 52804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52804 Ave neighs/atom = 54.3251 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) = 8.864 | 8.864 | 8.864 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 -3259.3317 -3259.3317 31.415392 127.04244 4.0751403 -2979.0074 -2979.0074 25.791781 -8992.7354 29.921252 2.5676217 181.57782 Loop time of 1.19209e-06 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26402 ave 26402 max 26402 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52804 ave 52804 max 52804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52804 Ave neighs/atom = 54.3251 Neighbor list builds = 0 Dangerous builds = 0 972 -3259.33169329604 eV 2.56762166607248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08