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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -41.7269 0) to (29.5028 41.7269 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72443 6.22736 5.09731 Created 538 atoms create_atoms CPU = 0.000462055 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72443 6.22736 5.09731 Created 538 atoms create_atoms CPU = 0.000322104 secs 538 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 = 10 28 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 16 atoms, new total = 1060 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 = 10 28 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) = 12.18 | 12.18 | 12.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4463.6587 0 -4463.6587 -1315.6787 295 0 -4507.3946 0 -4507.3946 -24891.132 Loop time of 8.07284 on 1 procs for 295 steps with 1060 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 = -4463.65874909 -4507.39014133 -4507.39461925 Force two-norm initial, final = 24.2456 0.196719 Force max component initial, final = 7.49293 0.0323285 Final line search alpha, max atom move = 1 0.0323285 Iterations, force evaluations = 295 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0114 | 8.0114 | 8.0114 | 0.0 | 99.24 Neigh | 0.027676 | 0.027676 | 0.027676 | 0.0 | 0.34 Comm | 0.018819 | 0.018819 | 0.018819 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01495 | | | 0.19 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4655 ave 4655 max 4655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34918 ave 34918 max 34918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69836 ave 69836 max 69836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69836 Ave neighs/atom = 65.883 Neighbor list builds = 10 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 : 295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.19 | 12.19 | 12.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 295 0 -4507.3946 0 -4507.3946 -24891.132 12550.205 326 0 -4516.6865 0 -4516.6865 -2229.0283 12356.878 Loop time of 0.428193 on 1 procs for 31 steps with 1060 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 = -4507.39461925 -4516.68395322 -4516.68646563 Force two-norm initial, final = 567.858 12.2791 Force max component initial, final = 561.424 9.5646 Final line search alpha, max atom move = 0.0151675 0.145071 Iterations, force evaluations = 31 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42385 | 0.42385 | 0.42385 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003469 | | | 0.81 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4653 ave 4653 max 4653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34871 ave 34871 max 34871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69742 ave 69742 max 69742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69742 Ave neighs/atom = 65.7943 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 = 10 28 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) = 11.06 | 11.06 | 11.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4516.6865 0 -4516.6865 -2229.0283 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1060 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: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34908 ave 34908 max 34908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69816 ave 69816 max 69816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69816 Ave neighs/atom = 65.8642 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) = 11.06 | 11.06 | 11.06 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 -4516.6865 -4516.6865 29.927867 83.453794 4.9475126 -2229.0283 -2229.0283 -1004.0518 -4479.3441 -1203.6892 2.3582183 1890.4548 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1060 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: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34908 ave 34908 max 34908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69816 ave 69816 max 69816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69816 Ave neighs/atom = 65.8642 Neighbor list builds = 0 Dangerous builds = 0 1060 -4516.68646562546 eV 2.3582183466847 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08