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 -29.946770 0.0000000) to (36.677153 29.946770 6.9940586) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6680013 4.3558938 4.6627057 Created 659 atoms using lattice units in orthogonal box = (0.0000000 -29.946770 0.0000000) to (36.677153 29.946770 6.9940586) create_atoms CPU = 0.001 seconds 659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6680013 4.3558938 4.6627057 Created 665 atoms using lattice units in orthogonal box = (0.0000000 -29.946770 0.0000000) to (36.677153 29.946770 6.9940586) create_atoms CPU = 0.001 seconds 665 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 = 11 17 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 4 atoms, new total = 1320 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 = 11 17 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) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2747.3823 0 -2747.3823 393559.58 65 0 -5256.3082 0 -5256.3082 7368.8704 Loop time of 1.70645 on 1 procs for 65 steps with 1320 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 = -2747.38225951224 -5256.30401726817 -5256.30822044856 Force two-norm initial, final = 3906.7241 0.21214425 Force max component initial, final = 550.41402 0.042313950 Final line search alpha, max atom move = 1.0000000 0.042313950 Iterations, force evaluations = 65 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6858 | 1.6858 | 1.6858 | 0.0 | 98.79 Neigh | 0.0047899 | 0.0047899 | 0.0047899 | 0.0 | 0.28 Comm | 0.0074273 | 0.0074273 | 0.0074273 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008396 | | | 0.49 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5892.00 ave 5892 max 5892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90607.0 ave 90607 max 90607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90607 Ave neighs/atom = 68.641667 Neighbor list builds = 1 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -5256.3082 0 -5256.3082 7368.8704 15364.02 71 0 -5256.7063 0 -5256.7063 -20.596307 15431.058 Loop time of 0.138879 on 1 procs for 6 steps with 1320 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 = -5256.30822044856 -5256.70594845906 -5256.70630706356 Force two-norm initial, final = 153.29335 1.1402068 Force max component initial, final = 125.68198 1.0195841 Final line search alpha, max atom move = 0.00019359046 0.00019738176 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13613 | 0.13613 | 0.13613 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040154 | 0.00040154 | 0.00040154 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002346 | | | 1.69 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5559.00 ave 5559 max 5559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90333.0 ave 90333 max 90333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90333 Ave neighs/atom = 68.434091 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 = 11 17 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) = 5.323 | 5.323 | 5.323 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5256.7063 0 -5256.7063 -20.596307 Loop time of 2.053e-06 on 1 procs for 0 steps with 1320 atoms 194.8% 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 | | 2.053e-06 | | |100.00 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5556.00 ave 5556 max 5556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90178.0 ave 90178 max 90178 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 = 90178 Ave neighs/atom = 68.316667 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) = 5.323 | 5.323 | 5.323 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 -5256.7063 -5256.7063 36.755586 60.18334 6.9758327 -20.596307 -20.596307 -106.08781 23.809607 20.489278 2.2687825 1417.3233 Loop time of 2.281e-06 on 1 procs for 0 steps with 1320 atoms 219.2% 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 | | 2.281e-06 | | |100.00 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5556.00 ave 5556 max 5556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90178.0 ave 90178 max 90178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180356.0 ave 180356 max 180356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180356 Ave neighs/atom = 136.63333 Neighbor list builds = 0 Dangerous builds = 0 1320 -5256.70630706356 eV 2.26878245675499 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02