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 -40.6668 0) to (20.3313 40.6668 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69278 5.69278 4.06627 Created 201 atoms create_atoms CPU = 0.000166178 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69278 5.69278 4.06627 Created 201 atoms create_atoms CPU = 5.31673e-05 secs 201 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeT6AfK/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeT6AfK/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 = 7 27 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 3 atoms, new total = 399 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 = 7 27 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) = 7.479 | 7.479 | 7.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1327.1207 0 -1327.1207 -5841.3639 51 0 -1335.5265 0 -1335.5265 -7648.2477 Loop time of 2.24234 on 1 procs for 51 steps with 399 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 = -1327.12067091 -1335.52524632 -1335.52648229 Force two-norm initial, final = 8.29947 0.0832365 Force max component initial, final = 2.8086 0.013294 Final line search alpha, max atom move = 1 0.013294 Iterations, force evaluations = 51 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2137 | 2.2137 | 2.2137 | 0.0 | 98.72 Neigh | 0.024535 | 0.024535 | 0.024535 | 0.0 | 1.09 Comm | 0.0031507 | 0.0031507 | 0.0031507 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009868 | | | 0.04 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7882 ave 7882 max 7882 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: 21706 ave 21706 max 21706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21706 Ave neighs/atom = 54.401 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) = 7.478 | 7.478 | 7.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1335.5265 0 -1335.5265 -7648.2477 6724.0638 61 0 -1335.7038 0 -1335.7038 -2015.0131 6672.48 Loop time of 0.320346 on 1 procs for 10 steps with 399 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 = -1335.52648229 -1335.70362192 -1335.703849 Force two-norm initial, final = 42.5806 0.284267 Force max component initial, final = 40.318 0.160085 Final line search alpha, max atom move = 0.00106114 0.000169873 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31893 | 0.31893 | 0.31893 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001003 | | | 0.31 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7882 ave 7882 max 7882 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: 21706 ave 21706 max 21706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21706 Ave neighs/atom = 54.401 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 = 7 27 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) = 6.985 | 6.985 | 6.985 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1335.7038 0 -1335.7038 -2015.0131 Loop time of 9.53674e-07 on 1 procs for 0 steps with 399 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: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7903 ave 7903 max 7903 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: 21758 ave 21758 max 21758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21758 Ave neighs/atom = 54.5313 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) = 6.985 | 6.985 | 6.985 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 -1335.7038 -1335.7038 20.141591 81.333518 4.0730896 -2015.0131 -2015.0131 33.903208 -6117.4462 38.503591 2.5236229 168.98544 Loop time of 1.90735e-06 on 1 procs for 0 steps with 399 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: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7903 ave 7903 max 7903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10879 ave 10879 max 10879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21758 ave 21758 max 21758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21758 Ave neighs/atom = 54.5313 Neighbor list builds = 0 Dangerous builds = 0 399 -1335.70384899603 eV 2.52362288589829 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02