LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -46.743480 0.0000000) to (33.052631 46.743480 4.0380216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9332286 4.5348152 4.0380216 Created 536 atoms using lattice units in orthogonal box = (0.0000000 -46.743480 0.0000000) to (33.052631 46.743480 4.0380216) create_atoms CPU = 0.002 seconds 536 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9332286 4.5348152 4.0380216 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -46.743480 0.0000000) to (33.052631 46.743480 4.0380216) create_atoms CPU = 0.002 seconds 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 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 bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 0 atoms, new total = 1074 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_731771351835_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 10 26 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 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) = 5.388 | 5.388 | 5.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4146.9572 0 -4146.9572 49782.631 36 0 -4295.1774 0 -4295.1774 6609.0204 Loop time of 0.731978 on 1 procs for 36 steps with 1074 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4146.95722886214 -4295.17339713539 -4295.17735351894 Force two-norm initial, final = 308.58815 0.24162199 Force max component initial, final = 87.814754 0.077038917 Final line search alpha, max atom move = 1.0000000 0.077038917 Iterations, force evaluations = 36 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72417 | 0.72417 | 0.72417 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039675 | 0.0039675 | 0.0039675 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003845 | | | 0.53 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954.00 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73282.0 ave 73282 max 73282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73282 Ave neighs/atom = 68.232775 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.390 | 5.390 | 5.390 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -4295.1774 0 -4295.1774 6609.0204 12477.446 42 0 -4295.3947 0 -4295.3947 -15.482248 12525.43 Loop time of 0.105306 on 1 procs for 6 steps with 1074 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 = -4295.17735351894 -4295.39462311684 -4295.39473151294 Force two-norm initial, final = 106.54087 0.64359716 Force max component initial, final = 98.183708 0.40771994 Final line search alpha, max atom move = 0.00045281365 0.00018462115 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10275 | 0.10275 | 0.10275 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045844 | 0.00045844 | 0.00045844 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002101 | | | 2.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947.00 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73822.0 ave 73822 max 73822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73822 Ave neighs/atom = 68.735568 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 = 10 26 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 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) = 5.272 | 5.272 | 5.272 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4295.3947 0 -4295.3947 -15.482248 Loop time of 2.082e-06 on 1 procs for 0 steps with 1074 atoms 192.1% 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 | | 2.082e-06 | | |100.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947.00 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73686.0 ave 73686 max 73686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73686 Ave neighs/atom = 68.608939 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) = 5.272 | 5.272 | 5.272 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 -4295.3947 -4295.3947 33.031927 93.921192 4.0373382 -15.482248 -15.482248 30.45821 -24.760737 -52.144217 2.2252425 482.63407 Loop time of 2.15e-06 on 1 procs for 0 steps with 1074 atoms 232.6% 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 | | 2.15e-06 | | |100.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947.00 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73686.0 ave 73686 max 73686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147372.0 ave 147372 max 147372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147372 Ave neighs/atom = 137.21788 Neighbor list builds = 0 Dangerous builds = 0 1074 -4295.39473151294 eV 2.22524254108513 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01