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 -61.8544 0) to (30.9254 61.8544 3.61954) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65999 4.65999 3.61954 Created 586 atoms create_atoms CPU = 0.000328064 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65999 4.65999 3.61954 Created 586 atoms create_atoms CPU = 0.000169039 secs 586 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXEkFE8c/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXEkFE8c/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 36 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 16 atoms, new total = 1156 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 36 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) = 19.76 | 19.76 | 19.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3983.7982 0 -3983.7982 -7061.536 78 0 -3999.9139 0 -3999.9139 -14608.19 Loop time of 18.6626 on 1 procs for 78 steps with 1156 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 = -3983.79820986 -3999.91106842 -3999.91386649 Force two-norm initial, final = 14.6863 0.152142 Force max component initial, final = 3.87116 0.0121255 Final line search alpha, max atom move = 1 0.0121255 Iterations, force evaluations = 78 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.567 | 18.567 | 18.567 | 0.0 | 99.49 Neigh | 0.072801 | 0.072801 | 0.072801 | 0.0 | 0.39 Comm | 0.017952 | 0.017952 | 0.017952 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005131 | | | 0.03 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20325 ave 20325 max 20325 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: 151932 ave 151932 max 151932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151932 Ave neighs/atom = 131.429 Neighbor list builds = 1 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.76 | 19.76 | 19.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -3999.9139 0 -3999.9139 -14608.19 13847.443 86 0 -4000.4624 0 -4000.4624 -2551.7071 13728.834 Loop time of 1.19555 on 1 procs for 8 steps with 1156 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3999.91386649 -4000.46117524 -4000.46235055 Force two-norm initial, final = 167.446 2.77163 Force max component initial, final = 135.491 2.71959 Final line search alpha, max atom move = 0.000151504 0.00041203 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1919 | 1.1919 | 1.1919 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002641 | | | 0.22 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20417 ave 20417 max 20417 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: 152688 ave 152688 max 152688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152688 Ave neighs/atom = 132.083 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 36 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) = 18.4 | 18.4 | 18.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4000.4624 0 -4000.4624 -2551.7071 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1156 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 | | 1.907e-06 | | |100.00 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20453 ave 20453 max 20453 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: 152788 ave 152788 max 152788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152788 Ave neighs/atom = 132.17 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) = 18.4 | 18.4 | 18.4 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 -4000.4624 -4000.4624 30.712509 123.7088 3.6134141 -2551.7071 -2551.7071 56.046372 -8028.0105 316.84283 2.1491293 475.46853 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20453 ave 20453 max 20453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152788 ave 152788 max 152788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152788 Ave neighs/atom = 132.17 Neighbor list builds = 0 Dangerous builds = 0 1156 -4000.46235055085 eV 2.14912932006063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20