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 = 3.6584034 3.6584034 3.6584034 Created orthogonal box = (0.0000000 -43.286813 0.0000000) to (53.015303 43.286813 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0588917 5.5654474 5.9741478 Created 1669 atoms using lattice units in orthogonal box = (0.0000000 -43.286813 0.0000000) to (53.015303 43.286813 8.9612217) create_atoms CPU = 0.002 seconds 1669 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0588917 5.5654474 5.9741478 Created 1693 atoms using lattice units in orthogonal box = (0.0000000 -43.286813 0.0000000) to (53.015303 43.286813 8.9612217) create_atoms CPU = 0.002 seconds 1693 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 = 15 24 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 bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 5 atoms, new total = 3357 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 = 15 24 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 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) = 7.264 | 7.264 | 7.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12158.627 0 -12158.627 76343.193 1025 0 -13252.321 0 -13252.321 -67894.156 Loop time of 74.1839 on 1 procs for 1025 steps with 3357 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 = -12158.627277838 -13252.307842643 -13252.3207778367 Force two-norm initial, final = 845.55537 0.35533277 Force max component initial, final = 78.089239 0.045077235 Final line search alpha, max atom move = 0.67687208 0.030511522 Iterations, force evaluations = 1025 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.391 | 73.391 | 73.391 | 0.0 | 98.93 Neigh | 0.31484 | 0.31484 | 0.31484 | 0.0 | 0.42 Comm | 0.1961 | 0.1961 | 0.1961 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2819 | | | 0.38 Nlocal: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9800.00 ave 9800 max 9800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231835.0 ave 231835 max 231835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231835 Ave neighs/atom = 69.060173 Neighbor list builds = 24 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 : 1025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.267 | 7.267 | 7.267 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1025 0 -13252.321 0 -13252.321 -67894.156 41129.561 1085 0 -13370.117 0 -13370.117 -34.15556 39433.362 Loop time of 2.26143 on 1 procs for 60 steps with 3357 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 = -13252.3207778367 -13370.1094321879 -13370.1174564993 Force two-norm initial, final = 3771.0551 25.433585 Force max component initial, final = 2867.9515 19.148725 Final line search alpha, max atom move = 0.00077389446 0.014819093 Iterations, force evaluations = 60 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1728 | 2.1728 | 2.1728 | 0.0 | 96.08 Neigh | 0.050332 | 0.050332 | 0.050332 | 0.0 | 2.23 Comm | 0.0055934 | 0.0055934 | 0.0055934 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03271 | | | 1.45 Nlocal: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9724.00 ave 9724 max 9724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239258.0 ave 239258 max 239258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239258 Ave neighs/atom = 71.271373 Neighbor list builds = 4 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 = 15 23 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 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) = 7.146 | 7.146 | 7.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13370.117 0 -13370.117 -34.15556 Loop time of 2.353e-06 on 1 procs for 0 steps with 3357 atoms 170.0% 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 | | 2.353e-06 | | |100.00 Nlocal: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9607.00 ave 9607 max 9607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239101.0 ave 239101 max 239101 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 = 239101 Ave neighs/atom = 71.224605 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) = 7.146 | 7.146 | 7.146 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 -13370.117 -13370.117 51.259184 82.482716 9.3267249 -34.15556 -34.15556 752.24077 -510.2776 -344.42985 2.2515805 4787.3409 Loop time of 2.678e-06 on 1 procs for 0 steps with 3357 atoms 224.0% 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 | | 2.678e-06 | | |100.00 Nlocal: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9607.00 ave 9607 max 9607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239101.0 ave 239101 max 239101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478202.0 ave 478202 max 478202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478202 Ave neighs/atom = 142.44921 Neighbor list builds = 0 Dangerous builds = 0 3357 -13370.1174564993 eV 2.25158046141889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:17