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 -54.143085 0.0000000) to (44.204657 54.143085 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4498892 5.1914519 5.9741478 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -54.143085 0.0000000) to (44.204657 54.143085 8.9612217) create_atoms CPU = 0.002 seconds 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4498892 5.1914519 5.9741478 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -54.143085 0.0000000) to (44.204657 54.143085 8.9612217) create_atoms CPU = 0.002 seconds 1758 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 30 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 46 atoms, new total = 3470 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 30 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) = 7.334 | 7.334 | 7.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13395.542 0 -13395.542 379.86849 845 0 -13593.198 0 -13593.198 -60512.561 Loop time of 65.2736 on 1 procs for 845 steps with 3470 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 = -13395.5421904234 -13593.1840687235 -13593.197555715 Force two-norm initial, final = 36.211731 0.46448133 Force max component initial, final = 5.2830828 0.13230820 Final line search alpha, max atom move = 0.88923252 0.11765275 Iterations, force evaluations = 845 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.716 | 64.716 | 64.716 | 0.0 | 99.15 Neigh | 0.17508 | 0.17508 | 0.17508 | 0.0 | 0.27 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.22 | | | 0.34 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10186.0 ave 10186 max 10186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236203.0 ave 236203 max 236203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236203 Ave neighs/atom = 68.070029 Neighbor list builds = 13 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 : 845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.336 | 7.336 | 7.336 Mbytes Step Temp E_pair E_mol TotEng Press Volume 845 0 -13593.198 0 -13593.198 -60512.561 42895.155 881 0 -13628.091 0 -13628.091 -17866.687 41560.884 Loop time of 1.52409 on 1 procs for 36 steps with 3470 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 = -13593.1975557151 -13628.0840199541 -13628.0908275398 Force two-norm initial, final = 2113.2003 7.1156899 Force max component initial, final = 2009.1169 1.7240094 Final line search alpha, max atom move = 6.9312451e-05 0.00011949532 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 97.54 Neigh | 0.013259 | 0.013259 | 0.013259 | 0.0 | 0.87 Comm | 0.0033429 | 0.0033429 | 0.0033429 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02084 | | | 1.37 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10290.0 ave 10290 max 10290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242195.0 ave 242195 max 242195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242195 Ave neighs/atom = 69.796830 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 = 12 30 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) = 7.216 | 7.216 | 7.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13628.091 0 -13628.091 -17866.687 Loop time of 2.231e-06 on 1 procs for 0 steps with 3470 atoms 224.1% 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 | | 2.231e-06 | | |100.00 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10255.0 ave 10255 max 10255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243140.0 ave 243140 max 243140 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 = 243140 Ave neighs/atom = 70.069164 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) = 7.216 | 7.216 | 7.216 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 -13628.091 -13628.091 42.64829 108.28617 8.9993294 -17866.687 -17866.687 64.120785 -53602.968 -61.213461 2.1864472 8713.8149 Loop time of 2.54e-06 on 1 procs for 0 steps with 3470 atoms 275.6% 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 | | 2.54e-06 | | |100.00 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10255.0 ave 10255 max 10255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243140.0 ave 243140 max 243140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486280.0 ave 486280 max 486280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486280 Ave neighs/atom = 140.13833 Neighbor list builds = 0 Dangerous builds = 0 3470 -13628.0908275398 eV 2.18644716762776 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:07