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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 -46.563382 0.0000000) to (32.925283 46.563382 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0972746 6.3234222 5.1737091 Created 648 atoms using lattice units in orthogonal box = (0.0000000 -46.563382 0.0000000) to (32.925283 46.563382 5.1737091) create_atoms CPU = 0.002 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0972746 6.3234222 5.1737091 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -46.563382 0.0000000) to (32.925283 46.563382 5.1737091) create_atoms CPU = 0.002 seconds 650 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 = 10 26 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 = 1298 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_699257350704_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 = 10 26 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) = 5.443 | 5.443 | 5.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5094.7768 0 -5094.7768 24892.375 705 0 -5263.4309 0 -5263.4309 -55044.064 Loop time of 18.8395 on 1 procs for 705 steps with 1298 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5094.77682763797 -5263.42629281835 -5263.43092735299 Force two-norm initial, final = 172.93574 0.21556835 Force max component initial, final = 52.049399 0.046587099 Final line search alpha, max atom move = 0.95085482 0.044297567 Iterations, force evaluations = 705 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.612 | 18.612 | 18.612 | 0.0 | 98.79 Neigh | 0.043994 | 0.043994 | 0.043994 | 0.0 | 0.23 Comm | 0.09822 | 0.09822 | 0.09822 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08519 | | | 0.45 Nlocal: 1298.00 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944.00 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88786.0 ave 88786 max 88786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88786 Ave neighs/atom = 68.402157 Neighbor list builds = 9 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 : 705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.443 | 5.443 | 5.443 Mbytes Step Temp E_pair E_mol TotEng Press Volume 705 0 -5263.4309 0 -5263.4309 -55044.064 15863.756 750 0 -5291.6098 0 -5291.6098 -8.3877652 15230.259 Loop time of 0.666426 on 1 procs for 45 steps with 1298 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 = -5263.43092735299 -5291.60556672171 -5291.60983371602 Force two-norm initial, final = 1138.0950 4.5020237 Force max component initial, final = 954.34433 1.5398507 Final line search alpha, max atom move = 0.00012819436 0.00019740018 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64351 | 0.64351 | 0.64351 | 0.0 | 96.56 Neigh | 0.0049996 | 0.0049996 | 0.0049996 | 0.0 | 0.75 Comm | 0.0028443 | 0.0028443 | 0.0028443 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01507 | | | 2.26 Nlocal: 1298.00 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192.00 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91646.0 ave 91646 max 91646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91646 Ave neighs/atom = 70.605547 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 = 10 26 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) = 5.324 | 5.324 | 5.324 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5291.6098 0 -5291.6098 -8.3877652 Loop time of 2.508e-06 on 1 procs for 0 steps with 1298 atoms 199.4% 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 | | 2.508e-06 | | |100.00 Nlocal: 1298.00 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244.00 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91178.0 ave 91178 max 91178 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 = 91178 Ave neighs/atom = 70.244992 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) = 5.324 | 5.324 | 5.324 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 -5291.6098 -5291.6098 33.565251 91.517157 4.9580954 -8.3877652 -8.3877652 -165.13611 71.538546 68.434267 2.2321297 3621.0301 Loop time of 4.263e-06 on 1 procs for 0 steps with 1298 atoms 234.6% 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 | | 4.263e-06 | | |100.00 Nlocal: 1298.00 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244.00 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91178.0 ave 91178 max 91178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182356.0 ave 182356 max 182356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182356 Ave neighs/atom = 140.48998 Neighbor list builds = 0 Dangerous builds = 0 1298 -5291.60983371602 eV 2.23212970899112 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20