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 -65.854224 0.0000000) to (46.563382 65.854224 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3234222 6.0972746 5.1737091 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.854224 0.0000000) to (46.563382 65.854224 5.1737091) create_atoms CPU = 0.003 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3234222 6.0972746 5.1737091 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.854224 0.0000000) to (46.563382 65.854224 5.1737091) 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 23 atoms, new total = 2575 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 = 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) = 6.504 | 6.504 | 6.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10239.767 0 -10239.767 726.11043 1224 0 -10440.315 0 -10440.315 -70660.548 Loop time of 61.2156 on 1 procs for 1224 steps with 2575 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 = -10239.7666929569 -10440.3049853222 -10440.3151130442 Force two-norm initial, final = 35.026405 0.34615712 Force max component initial, final = 7.7642679 0.052925076 Final line search alpha, max atom move = 1.0000000 0.052925076 Iterations, force evaluations = 1224 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.535 | 60.535 | 60.535 | 0.0 | 98.89 Neigh | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.31 Comm | 0.2599 | 0.2599 | 0.2599 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2334 | | | 0.38 Nlocal: 2575.00 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11736.0 ave 11736 max 11736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173883.0 ave 173883 max 173883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173883 Ave neighs/atom = 67.527379 Neighbor list builds = 21 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 : 1224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.509 | 6.509 | 6.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1224 0 -10440.315 0 -10440.315 -70660.548 31729.275 1266 0 -10486.262 0 -10486.262 -6819.6809 30240.999 Loop time of 1.2003 on 1 procs for 42 steps with 2575 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 = -10440.3151130443 -10486.2617488981 -10486.2620822318 Force two-norm initial, final = 2156.5770 4.0689848 Force max component initial, final = 1832.0130 2.2510495 Final line search alpha, max atom move = 0.00029811657 0.00067107515 Iterations, force evaluations = 42 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1745 | 1.1745 | 1.1745 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041402 | 0.0041402 | 0.0041402 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02161 | | | 1.80 Nlocal: 2575.00 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11727.0 ave 11727 max 11727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173971.0 ave 173971 max 173971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173971 Ave neighs/atom = 67.561553 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 = 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) = 6.393 | 6.393 | 6.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10486.262 0 -10486.262 -6819.6809 Loop time of 1.827e-06 on 1 procs for 0 steps with 2575 atoms 218.9% 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 | | 1.827e-06 | | |100.00 Nlocal: 2575.00 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12121.0 ave 12121 max 12121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179748.0 ave 179748 max 179748 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 = 179748 Ave neighs/atom = 69.805049 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) = 6.393 | 6.393 | 6.393 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 -10486.262 -10486.262 46.137165 131.70845 4.976587 -6819.6809 -6819.6809 -118.16957 -20236.95 -103.92331 2.2702495 7049.5093 Loop time of 2.023e-06 on 1 procs for 0 steps with 2575 atoms 247.2% 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 | | 2.023e-06 | | |100.00 Nlocal: 2575.00 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12121.0 ave 12121 max 12121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179748.0 ave 179748 max 179748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359496.0 ave 359496 max 359496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359496 Ave neighs/atom = 139.61010 Neighbor list builds = 0 Dangerous builds = 0 2575 -10486.2620822318 eV 2.27024946433375 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03