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 -59.441392 0.0000000) to (21.015706 59.441392 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7315561 6.3043901 5.1737091 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -59.441392 0.0000000) to (21.015706 59.441392 5.1737091) create_atoms CPU = 0.002 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7315561 6.3043901 5.1737091 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -59.441392 0.0000000) to (21.015706 59.441392 5.1737091) create_atoms CPU = 0.001 seconds 530 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 = 6 33 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 8 atoms, new total = 1050 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 = 6 33 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) = 5.414 | 5.414 | 5.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4035.2797 0 -4035.2797 37812.402 631 0 -4269.9324 0 -4269.9324 -73263.717 Loop time of 13.1336 on 1 procs for 631 steps with 1050 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 = -4035.27969724899 -4269.92890250455 -4269.93235776568 Force two-norm initial, final = 472.36840 0.18301985 Force max component initial, final = 149.03929 0.032904632 Final line search alpha, max atom move = 1.0000000 0.032904632 Iterations, force evaluations = 631 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 98.41 Neigh | 0.066555 | 0.066555 | 0.066555 | 0.0 | 0.51 Comm | 0.078568 | 0.078568 | 0.078568 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06345 | | | 0.48 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6565.00 ave 6565 max 6565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70910.0 ave 70910 max 70910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70910 Ave neighs/atom = 67.533333 Neighbor list builds = 16 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 : 631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 631 0 -4269.9324 0 -4269.9324 -73263.717 12926.024 675 0 -4293.9205 0 -4293.9205 385.86114 12265.672 Loop time of 0.550974 on 1 procs for 44 steps with 1050 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 = -4269.93235776567 -4293.91906630024 -4293.92046167261 Force two-norm initial, final = 1086.5767 7.0385292 Force max component initial, final = 885.04622 5.8710086 Final line search alpha, max atom move = 0.00079145199 0.0046466214 Iterations, force evaluations = 44 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53045 | 0.53045 | 0.53045 | 0.0 | 96.27 Neigh | 0.0041637 | 0.0041637 | 0.0041637 | 0.0 | 0.76 Comm | 0.0027148 | 0.0027148 | 0.0027148 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01365 | | | 2.48 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6810.00 ave 6810 max 6810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72582.0 ave 72582 max 72582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72582 Ave neighs/atom = 69.125714 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 = 6 33 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) = 5.295 | 5.295 | 5.295 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4293.9205 0 -4293.9205 385.86114 Loop time of 2.398e-06 on 1 procs for 0 steps with 1050 atoms 208.5% 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 | | 2.398e-06 | | |100.00 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6882.00 ave 6882 max 6882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72834.0 ave 72834 max 72834 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 = 72834 Ave neighs/atom = 69.365714 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) = 5.295 | 5.295 | 5.295 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 -4293.9205 -4293.9205 20.993144 117.95385 4.953381 385.86114 385.86114 47.801612 760.89529 348.88652 2.2701471 3784.0695 Loop time of 2.693e-06 on 1 procs for 0 steps with 1050 atoms 259.9% 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 | | 2.693e-06 | | |100.00 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6882.00 ave 6882 max 6882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72834.0 ave 72834 max 72834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145668.0 ave 145668 max 145668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145668 Ave neighs/atom = 138.73143 Neighbor list builds = 0 Dangerous builds = 0 1050 -4293.92046167261 eV 2.27014712632353 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14