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 -65.851262 0.0000000) to (46.563874 65.851262 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3234890 6.0973391 5.1737638 Created 1295 atoms using lattice units in orthogonal box = (0.0000000 -65.851262 0.0000000) to (46.563874 65.851262 5.1737638) create_atoms CPU = 0.004 seconds 1295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3234890 6.0973391 5.1737638 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.851262 0.0000000) to (46.563874 65.851262 5.1737638) create_atoms CPU = 0.003 seconds 1299 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 37 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 = 2594 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 = 13 37 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) = 6.514 | 6.514 | 6.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9908.1639 0 -9908.1639 22260.004 1329 0 -10254.955 0 -10254.955 -64293.622 Loop time of 71.0213 on 1 procs for 1329 steps with 2594 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 = -9908.16390037631 -10254.9460105706 -10254.9552123297 Force two-norm initial, final = 318.10879 0.32651394 Force max component initial, final = 98.017972 0.10979503 Final line search alpha, max atom move = 0.76872665 0.084402366 Iterations, force evaluations = 1329 2581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.146 | 70.146 | 70.146 | 0.0 | 98.77 Neigh | 0.21212 | 0.21212 | 0.21212 | 0.0 | 0.30 Comm | 0.35066 | 0.35066 | 0.35066 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3127 | | | 0.44 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820.0 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175910.0 ave 175910 max 175910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175910 Ave neighs/atom = 67.814187 Neighbor list builds = 22 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 : 1329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.514 | 6.514 | 6.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1329 0 -10254.955 0 -10254.955 -64293.622 31728.519 1375 0 -10313.624 0 -10313.624 49.565373 30297.488 Loop time of 1.368 on 1 procs for 46 steps with 2594 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 = -10254.9552123297 -10313.6223570182 -10313.6241800488 Force two-norm initial, final = 2503.0311 5.0880968 Force max component initial, final = 2190.4211 2.7112441 Final line search alpha, max atom move = 0.00014346274 0.00038896250 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3228 | 1.3228 | 1.3228 | 0.0 | 96.69 Neigh | 0.01016 | 0.01016 | 0.01016 | 0.0 | 0.74 Comm | 0.0052697 | 0.0052697 | 0.0052697 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0298 | | | 2.18 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12335.0 ave 12335 max 12335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182647.0 ave 182647 max 182647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182647 Ave neighs/atom = 70.411334 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 = 13 37 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) = 6.394 | 6.394 | 6.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10313.624 0 -10313.624 49.565373 Loop time of 2.144e-06 on 1 procs for 0 steps with 2594 atoms 186.6% 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 | | 2.144e-06 | | |100.00 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12334.0 ave 12334 max 12334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182627.0 ave 182627 max 182627 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 = 182627 Ave neighs/atom = 70.403624 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) = 6.394 | 6.394 | 6.394 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 -10313.624 -10313.624 46.183358 132.74176 4.9421228 49.565373 49.565373 142.203 4.7514442 1.7416729 2.2626873 8573.8857 Loop time of 2.749e-06 on 1 procs for 0 steps with 2594 atoms 291.0% 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 | | 2.749e-06 | | |100.00 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12334.0 ave 12334 max 12334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182627.0 ave 182627 max 182627 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365254.0 ave 365254 max 365254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365254 Ave neighs/atom = 140.80725 Neighbor list builds = 0 Dangerous builds = 0 2594 -10313.6241800488 eV 2.26268726881192 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:12