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 -52.7089 0) to (30.4292 52.7089 7.04298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.52054 6.27439 7.04298 Created 676 atoms create_atoms CPU = 0.000506878 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.52054 6.27439 7.04298 Created 676 atoms create_atoms CPU = 0.000321865 secs 676 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgZM7eU/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgZM7eU/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 35 3 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 23 atoms, new total = 1329 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 35 3 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) = 9.019 | 9.019 | 9.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4427.4675 0 -4427.4675 -12434.255 68 0 -4447.2021 0 -4447.2021 -15374.479 Loop time of 8.53342 on 1 procs for 68 steps with 1329 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4427.46745868 -4447.19795688 -4447.20207236 Force two-norm initial, final = 10.0484 0.146614 Force max component initial, final = 1.98748 0.0149087 Final line search alpha, max atom move = 1 0.0149087 Iterations, force evaluations = 68 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3725 | 8.3725 | 8.3725 | 0.0 | 98.11 Neigh | 0.1491 | 0.1491 | 0.1491 | 0.0 | 1.75 Comm | 0.0081882 | 0.0081882 | 0.0081882 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003638 | | | 0.04 Nlocal: 1329 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12744 ave 12744 max 12744 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: 71806 ave 71806 max 71806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71806 Ave neighs/atom = 54.0301 Neighbor list builds = 5 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.018 | 9.018 | 9.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -4447.2021 0 -4447.2021 -15374.479 22592.338 78 0 -4448.7813 0 -4448.7813 -3139.8654 22231.865 Loop time of 1.00235 on 1 procs for 10 steps with 1329 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4447.20207236 -4448.78051472 -4448.78134956 Force two-norm initial, final = 275.898 0.289053 Force max component initial, final = 203.671 0.0361951 Final line search alpha, max atom move = 0.000331508 1.1999e-05 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99922 | 0.99922 | 0.99922 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0023 | | | 0.23 Nlocal: 1329 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12762 ave 12762 max 12762 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: 71772 ave 71772 max 71772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71772 Ave neighs/atom = 54.0045 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 35 3 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) = 8.525 | 8.525 | 8.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4448.7813 0 -4448.7813 -3139.8654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1329 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: 1329 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12798 ave 12798 max 12798 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: 71870 ave 71870 max 71870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71870 Ave neighs/atom = 54.0783 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) = 8.525 | 8.525 | 8.525 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 -4448.7813 -4448.7813 30.153441 105.41788 6.9939858 -3139.8654 -3139.8654 0.41130546 -9419.0299 -0.97775059 2.3976188 1086.1308 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1329 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 | | 2.146e-06 | | |100.00 Nlocal: 1329 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12798 ave 12798 max 12798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35935 ave 35935 max 35935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71870 ave 71870 max 71870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71870 Ave neighs/atom = 54.0783 Neighbor list builds = 0 Dangerous builds = 0 1329 -4448.78134956498 eV 2.39761881983642 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10