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 -55.1349 0) to (27.5656 55.1349 3.61954) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75269 4.75269 3.61954 Created 466 atoms create_atoms CPU = 0.000285864 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75269 4.75269 3.61954 Created 466 atoms create_atoms CPU = 0.000141859 secs 466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9yf5Ad/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9yf5Ad/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 = 8 32 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 = 924 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 = 8 32 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) = 18.44 | 18.44 | 18.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3178.4356 0 -3178.4356 -1961.892 62 0 -3196.1393 0 -3196.1393 -5850.2519 Loop time of 11.4214 on 1 procs for 62 steps with 924 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 = -3178.43559311 -3196.13690588 -3196.13934302 Force two-norm initial, final = 18.2519 0.14423 Force max component initial, final = 3.73512 0.0135409 Final line search alpha, max atom move = 1 0.0135409 Iterations, force evaluations = 62 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.343 | 11.343 | 11.343 | 0.0 | 99.31 Neigh | 0.06217 | 0.06217 | 0.06217 | 0.0 | 0.54 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003728 | | | 0.03 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17622 ave 17622 max 17622 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: 121680 ave 121680 max 121680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121680 Ave neighs/atom = 131.688 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.47 | 18.47 | 18.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -3196.1393 0 -3196.1393 -5850.2519 11002.156 67 0 -3196.2402 0 -3196.2402 -712.31293 10961.727 Loop time of 0.738794 on 1 procs for 5 steps with 924 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3196.13934302 -3196.23907349 -3196.24016311 Force two-norm initial, final = 59.0349 3.25673 Force max component initial, final = 52.7349 3.24123 Final line search alpha, max atom move = 0.000185611 0.000601609 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73641 | 0.73641 | 0.73641 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001706 | | | 0.23 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17605 ave 17605 max 17605 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: 121876 ave 121876 max 121876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121876 Ave neighs/atom = 131.9 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 = 8 32 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) = 17.1 | 17.1 | 17.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3196.2402 0 -3196.2402 -712.31293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17605 ave 17605 max 17605 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: 121916 ave 121916 max 121916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121916 Ave neighs/atom = 131.944 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) = 17.1 | 17.1 | 17.1 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 -3196.2402 -3196.2402 27.456691 110.26972 3.6205496 -712.31293 -712.31293 39.720914 -2650.5324 473.87274 2.1379128 393.53193 Loop time of 1.90735e-06 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17605 ave 17605 max 17605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60958 ave 60958 max 60958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121916 ave 121916 max 121916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121916 Ave neighs/atom = 131.944 Neighbor list builds = 0 Dangerous builds = 0 924 -3196.24016310542 eV 2.13791279087131 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12