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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -55.2438 0) to (39.0606 55.2438 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16747 5.33018 5.17371 Created 916 atoms create_atoms CPU = 0.000658989 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16747 5.33018 5.17371 Created 916 atoms create_atoms CPU = 0.000513077 secs 916 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 28 atoms, new total = 1804 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.335 | 6.335 | 6.335 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7156.5089 0 -7156.5089 1048.4925 1108 0 -7337.5753 0 -7337.5753 -82536.679 Loop time of 16.4445 on 1 procs for 1108 steps with 1804 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7156.50889796 -7337.56840312 -7337.57533195 Force two-norm initial, final = 38.8274 0.261811 Force max component initial, final = 9.48969 0.0198028 Final line search alpha, max atom move = 1 0.0198028 Iterations, force evaluations = 1108 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.155 | 16.155 | 16.155 | 0.0 | 98.24 Neigh | 0.075037 | 0.075037 | 0.075037 | 0.0 | 0.46 Comm | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0856 | | | 0.52 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8868 ave 8868 max 8868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121054 ave 121054 max 121054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121054 Ave neighs/atom = 67.1031 Neighbor list builds = 25 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 : 1108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.335 | 6.335 | 6.335 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1108 0 -7337.5753 0 -7337.5753 -82536.679 22328.247 1154 0 -7385.4616 0 -7385.4616 -2438.5466 21102.252 Loop time of 0.374711 on 1 procs for 46 steps with 1804 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7337.57533195 -7385.46106833 -7385.46158544 Force two-norm initial, final = 1909.86 6.48809 Force max component initial, final = 1651.99 4.99634 Final line search alpha, max atom move = 0.000554052 0.00276823 Iterations, force evaluations = 46 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36274 | 0.36274 | 0.36274 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009468 | | | 2.53 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121054 ave 121054 max 121054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121054 Ave neighs/atom = 67.1031 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) compute pair/local, occasional, copy from (1) 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) = 6.215 | 6.215 | 6.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7385.4616 0 -7385.4616 -2438.5466 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125286 ave 125286 max 125286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125286 Ave neighs/atom = 69.449 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) = 6.215 | 6.215 | 6.215 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 -7385.4616 -7385.4616 38.637995 110.48751 4.9431187 -2438.5466 -2438.5466 185.72258 -7863.7996 362.43715 2.2443293 4159.3702 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125286 ave 125286 max 125286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250572 ave 250572 max 250572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250572 Ave neighs/atom = 138.898 Neighbor list builds = 0 Dangerous builds = 0 1804 -7385.46158544317 eV 2.24432933905491 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17