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 -65.5707 0) to (32.7833 65.5707 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.54794 5.54794 4.06627 Created 522 atoms create_atoms CPU = 0.000221014 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.54794 5.54794 4.06627 Created 522 atoms create_atoms CPU = 0.000114918 secs 522 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXzx2GBx/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXzx2GBx/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 43 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 11 43 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) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3456.9952 0 -3456.9952 -6882.4784 51 0 -3469.8092 0 -3469.8092 -8516.2831 Loop time of 5.32554 on 1 procs for 51 steps with 1036 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 = -3456.99516848 -3469.80631843 -3469.80917509 Force two-norm initial, final = 9.20747 0.118899 Force max component initial, final = 2.22844 0.012242 Final line search alpha, max atom move = 1 0.012242 Iterations, force evaluations = 51 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2669 | 5.2669 | 5.2669 | 0.0 | 98.90 Neigh | 0.04984 | 0.04984 | 0.04984 | 0.0 | 0.94 Comm | 0.0066266 | 0.0066266 | 0.0066266 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002171 | | | 0.04 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15443 ave 15443 max 15443 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: 56092 ave 56092 max 56092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56092 Ave neighs/atom = 54.1429 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -3469.8092 0 -3469.8092 -8516.2831 17481.902 62 0 -3470.3446 0 -3470.3446 -2318.7729 17337.313 Loop time of 0.904398 on 1 procs for 11 steps with 1036 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 = -3469.80917509 -3470.3445661 -3470.34457107 Force two-norm initial, final = 120.769 0.255126 Force max component initial, final = 113.939 0.102678 Final line search alpha, max atom move = 0.00423871 0.000435224 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90083 | 0.90083 | 0.90083 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002557 | | | 0.28 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15444 ave 15444 max 15444 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: 56120 ave 56120 max 56120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56120 Ave neighs/atom = 54.1699 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 43 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) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3470.3446 0 -3470.3446 -2318.7729 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: 15521 ave 15521 max 15521 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: 56208 ave 56208 max 56208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56208 Ave neighs/atom = 54.2548 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) = 12.14 | 12.14 | 12.14 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 -3470.3446 -3470.3446 32.458854 131.14138 4.0729481 -2318.7729 -2318.7729 8.8692553 -6974.6922 9.5043122 2.4407804 479.8042 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28104 ave 28104 max 28104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56208 ave 56208 max 56208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56208 Ave neighs/atom = 54.2548 Neighbor list builds = 0 Dangerous builds = 0 1036 -3470.34457107124 eV 2.44078042147902 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06