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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -48.537352 0.0000000) to (29.720696 48.537352 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4037629 5.5151924 5.9740847 Created 1074 atoms using lattice units in orthogonal box = (0.0000000 -48.537352 0.0000000) to (29.720696 48.537352 8.9611270) create_atoms CPU = 0.002 seconds 1074 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4037629 5.5151924 5.9740847 Created 1074 atoms using lattice units in orthogonal box = (0.0000000 -48.537352 0.0000000) to (29.720696 48.537352 8.9611270) create_atoms CPU = 0.001 seconds 1074 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 = 9 27 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 84 atoms, new total = 2064 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_237089298463_001#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 = 9 27 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) = 6.319 | 6.319 | 6.319 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8176.1944 0 -8176.1944 -7151.8597 658 0 -8333.3934 0 -8333.3934 -90816.056 Loop time of 26.2298 on 1 procs for 658 steps with 2064 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 = -8176.19438920935 -8333.38600716606 -8333.3933886764 Force two-norm initial, final = 10.805760 0.25210098 Force max component initial, final = 2.2542349 0.018268207 Final line search alpha, max atom move = 1.0000000 0.018268207 Iterations, force evaluations = 658 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.947 | 25.947 | 25.947 | 0.0 | 98.92 Neigh | 0.1134 | 0.1134 | 0.1134 | 0.0 | 0.43 Comm | 0.075827 | 0.075827 | 0.075827 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09353 | | | 0.36 Nlocal: 2064.00 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7302.00 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136120.0 ave 136120 max 136120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136120 Ave neighs/atom = 65.949612 Neighbor list builds = 15 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 : 658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.322 | 6.322 | 6.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume 658 0 -8333.3934 0 -8333.3934 -90816.056 25853.996 699 0 -8420.7285 0 -8420.7285 19175.117 23849.077 Loop time of 0.929032 on 1 procs for 41 steps with 2064 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 = -8333.39338867646 -8420.72017722631 -8420.72847313518 Force two-norm initial, final = 2874.4275 11.183384 Force max component initial, final = 2089.9086 7.4166214 Final line search alpha, max atom move = 3.9107772e-05 0.00029004754 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90427 | 0.90427 | 0.90427 | 0.0 | 97.33 Neigh | 0.0078729 | 0.0078729 | 0.0078729 | 0.0 | 0.85 Comm | 0.0025068 | 0.0025068 | 0.0025068 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01438 | | | 1.55 Nlocal: 2064.00 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555.00 ave 7555 max 7555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148503.0 ave 148503 max 148503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148503 Ave neighs/atom = 71.949128 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 = 8 27 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) = 6.204 | 6.204 | 6.204 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8420.7285 0 -8420.7285 19175.117 Loop time of 1.901e-06 on 1 procs for 0 steps with 2064 atoms 210.4% 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 | | 1.901e-06 | | |100.00 Nlocal: 2064.00 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7620.00 ave 7620 max 7620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149577.0 ave 149577 max 149577 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 = 149577 Ave neighs/atom = 72.469477 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) = 6.204 | 6.204 | 6.204 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 -8420.7285 -8420.7285 28.543286 97.074703 8.6071928 19175.117 19175.117 478.50876 57085.497 -38.656058 2.3402461 4378.6019 Loop time of 1.802e-06 on 1 procs for 0 steps with 2064 atoms 222.0% 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 | | 1.802e-06 | | |100.00 Nlocal: 2064.00 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7620.00 ave 7620 max 7620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149577.0 ave 149577 max 149577 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299154.0 ave 299154 max 299154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299154 Ave neighs/atom = 144.93895 Neighbor list builds = 0 Dangerous builds = 0 2064 -8420.72847313518 eV 2.34024610621442 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27