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 -64.0397 0) to (39.2137 64.0397 9.96028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32479 6.197 6.64019 Created 1494 atoms create_atoms CPU = 0.000756979 secs 1494 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32479 6.197 6.64019 Created 1494 atoms create_atoms CPU = 0.000625849 secs 1494 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX5QxCeS/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX5QxCeS/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 = 13 42 4 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 24 atoms, new total = 2964 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 = 13 42 4 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) = 14.88 | 14.88 | 14.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9900.0977 0 -9900.0977 -10770.579 39 0 -9931.4995 0 -9931.4995 -11916.108 Loop time of 13.008 on 1 procs for 39 steps with 2964 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 = -9900.09769451 -9931.48990122 -9931.49948126 Force two-norm initial, final = 16.8533 0.223907 Force max component initial, final = 2.59767 0.00989421 Final line search alpha, max atom move = 1 0.00989421 Iterations, force evaluations = 39 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 99.52 Neigh | 0.049565 | 0.049565 | 0.049565 | 0.0 | 0.38 Comm | 0.0084803 | 0.0084803 | 0.0084803 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004807 | | | 0.04 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18000 ave 18000 max 18000 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: 160752 ave 160752 max 160752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160752 Ave neighs/atom = 54.2348 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.88 | 14.88 | 14.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -9931.4995 0 -9931.4995 -11916.108 50025.209 47 0 -9933.7788 0 -9933.7788 -1882.8551 49382.067 Loop time of 2.25445 on 1 procs for 8 steps with 2964 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 = -9931.49948126 -9933.7787693 -9933.77878236 Force two-norm initial, final = 497.461 0.422526 Force max component initial, final = 352.203 0.24121 Final line search alpha, max atom move = 0.00283934 0.000684879 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2493 | 2.2493 | 2.2493 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003943 | | | 0.17 Nlocal: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18009 ave 18009 max 18009 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: 161028 ave 161028 max 161028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161028 Ave neighs/atom = 54.3279 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 = 13 42 4 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) = 13.51 | 13.51 | 13.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9933.7788 0 -9933.7788 -1882.8551 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2964 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: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18032 ave 18032 max 18032 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: 161388 ave 161388 max 161388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161388 Ave neighs/atom = 54.4494 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) = 13.51 | 13.51 | 13.51 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 -9933.7788 -9933.7788 38.962023 128.07948 9.8957388 -1882.8551 -1882.8551 -2.8963232 -5653.4443 7.7752368 2.408453 1435.7426 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2964 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: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18032 ave 18032 max 18032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80694 ave 80694 max 80694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161388 ave 161388 max 161388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161388 Ave neighs/atom = 54.4494 Neighbor list builds = 0 Dangerous builds = 0 2964 -9933.77878236348 eV 2.40845304963823 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16