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 -54.1425 0) to (44.2042 54.1425 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44983 5.1914 5.97408 Created 1756 atoms create_atoms CPU = 0.000769854 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44983 5.1914 5.97408 Created 1756 atoms create_atoms CPU = 0.000595093 secs 1756 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 = 13 30 3 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 40 atoms, new total = 3472 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 = 13 30 3 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) = 7.308 | 7.308 | 7.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13789.178 0 -13789.178 -186.34464 706 0 -13990.056 0 -13990.056 -47580.413 Loop time of 20.5843 on 1 procs for 706 steps with 3472 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 = -13789.1783097 -13990.0434742 -13990.0559274 Force two-norm initial, final = 40.121 0.324786 Force max component initial, final = 6.58658 0.0243088 Final line search alpha, max atom move = 0.875506 0.0212825 Iterations, force evaluations = 706 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.324 | 20.324 | 20.324 | 0.0 | 98.73 Neigh | 0.069618 | 0.069618 | 0.069618 | 0.0 | 0.34 Comm | 0.090236 | 0.090236 | 0.090236 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1009 | | | 0.49 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10263 ave 10263 max 10263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237918 ave 237918 max 237918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237918 Ave neighs/atom = 68.5248 Neighbor list builds = 12 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 : 706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.31 | 7.31 | 7.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 706 0 -13990.056 0 -13990.056 -47580.413 42893.795 740 0 -14016.628 0 -14016.628 -19706.593 42045.618 Loop time of 0.563221 on 1 procs for 34 steps with 3472 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13990.0559274 -14016.6164084 -14016.6280372 Force two-norm initial, final = 1610.9 5.2993 Force max component initial, final = 1609.11 0.782364 Final line search alpha, max atom move = 5.09158e-05 3.98347e-05 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54359 | 0.54359 | 0.54359 | 0.0 | 96.52 Neigh | 0.006598 | 0.006598 | 0.006598 | 0.0 | 1.17 Comm | 0.002373 | 0.002373 | 0.002373 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01066 | | | 1.89 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10293 ave 10293 max 10293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241431 ave 241431 max 241431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241431 Ave neighs/atom = 69.5366 Neighbor list builds = 1 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 = 12 30 3 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) = 7.19 | 7.19 | 7.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14016.628 0 -14016.628 -19706.593 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10266 ave 10266 max 10266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242108 ave 242108 max 242108 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 = 242108 Ave neighs/atom = 69.7316 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) = 7.19 | 7.19 | 7.19 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 -14016.628 -14016.628 42.731857 108.28503 9.0865823 -19706.593 -19706.593 23.779129 -59113.329 -30.229895 2.301084 5805.6376 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10266 ave 10266 max 10266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242108 ave 242108 max 242108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484216 ave 484216 max 484216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484216 Ave neighs/atom = 139.463 Neighbor list builds = 0 Dangerous builds = 0 3472 -14016.6280372268 eV 2.3010839687827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21