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_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -64.9091 0) to (32.4528 64.9091 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96337 4.96337 3.52 Created 682 atoms create_atoms CPU = 0.000377893 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96337 4.96337 3.52 Created 682 atoms create_atoms CPU = 0.000226021 secs 682 atoms in group lower Displacing atoms ... 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 ghost atom cutoff = 6 binsize = 3, bins = 11 44 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 1356 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 ghost atom cutoff = 6 binsize = 3, bins = 11 44 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5966.3543 0 -5966.3543 16701.825 66 0 -6024.0392 0 -6024.0392 -1900.2025 Loop time of 1.94402 on 1 procs for 66 steps with 1356 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 = -5966.35434122 -6024.03440505 -6024.03924595 Force two-norm initial, final = 55.0286 0.2176 Force max component initial, final = 15.1029 0.0412438 Final line search alpha, max atom move = 1 0.0412438 Iterations, force evaluations = 66 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9346 | 1.9346 | 1.9346 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055487 | 0.0055487 | 0.0055487 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003898 | | | 0.20 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52862 ave 52862 max 52862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105724 ave 105724 max 105724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105724 Ave neighs/atom = 77.9676 Neighbor list builds = 0 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -6024.0392 0 -6024.0392 -1900.2025 14829.635 68 0 -6024.0499 0 -6024.0499 -90.218796 14815.353 Loop time of 0.0693779 on 1 procs for 2 steps with 1356 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6024.03924595 -6024.04977383 -6024.04985022 Force two-norm initial, final = 29.6351 0.229045 Force max component initial, final = 24.4509 0.0538114 Final line search alpha, max atom move = 0.000938499 5.05019e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068655 | 0.068655 | 0.068655 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005379 | | | 0.78 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7794 ave 7794 max 7794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52860 ave 52860 max 52860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105720 ave 105720 max 105720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105720 Ave neighs/atom = 77.9646 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 ghost atom cutoff = 6 binsize = 3, bins = 11 44 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.03 | 12.03 | 12.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6024.0499 0 -6024.0499 -90.218796 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7794 ave 7794 max 7794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52860 ave 52860 max 52860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105720 ave 105720 max 105720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105720 Ave neighs/atom = 77.9646 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) = 12.03 | 12.03 | 12.03 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 -6024.0499 -6024.0499 32.431652 129.81823 3.5189028 -90.218796 -90.218796 -1.9815287 -262.85735 -5.8175092 2.2627812 143.94324 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7794 ave 7794 max 7794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52860 ave 52860 max 52860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105720 ave 105720 max 105720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105720 Ave neighs/atom = 77.9646 Neighbor list builds = 0 Dangerous builds = 0 1356 -6024.04985021603 eV 2.26278122124942 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02