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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -51.398698 0.0000000) to (36.342349 51.398698 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9353807 4.7588743 4.0380388 Created 649 atoms using lattice units in orthogonal box = (0.0000000 -51.398698 0.0000000) to (36.342349 51.398698 4.0380388) create_atoms CPU = 0.006 seconds 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9353807 4.7588743 4.0380388 Created 649 atoms using lattice units in orthogonal box = (0.0000000 -51.398698 0.0000000) to (36.342349 51.398698 4.0380388) create_atoms CPU = 0.006 seconds 649 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 29 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 3 atoms, new total = 1295 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 29 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) = 5.442 | 5.442 | 5.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5245.1087 0 -5245.1087 22806.896 26 0 -5323.3434 0 -5323.3434 348.13035 Loop time of 1.17 on 1 procs for 26 steps with 1295 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5245.10873202672 -5323.33903245381 -5323.34342508269 Force two-norm initial, final = 142.33244 0.26516808 Force max component initial, final = 42.180771 0.088317613 Final line search alpha, max atom move = 1.0000000 0.088317613 Iterations, force evaluations = 26 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071647 | 0.0071647 | 0.0071647 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007104 | | | 0.61 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047.00 ave 8047 max 8047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88155.0 ave 88155 max 88155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88155 Ave neighs/atom = 68.073359 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -5323.3434 0 -5323.3434 348.13035 15085.704 27 0 -5323.3456 0 -5323.3456 -33.292681 15088.995 Loop time of 0.0841606 on 1 procs for 1 steps with 1295 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5323.3434250827 -5323.3434250827 -5323.34556103295 Force two-norm initial, final = 9.9532404 3.1118858 Force max component initial, final = 9.0936826 2.8282475 Final line search alpha, max atom move = 0.00010996645 0.00031101234 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082215 | 0.082215 | 0.082215 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045717 | 0.00045717 | 0.00045717 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001488 | | | 1.77 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024.00 ave 8024 max 8024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88872.0 ave 88872 max 88872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88872 Ave neighs/atom = 68.627027 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 = 10 29 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 -5323.3456 0 -5323.3456 -33.292681 Loop time of 6.014e-06 on 1 procs for 0 steps with 1295 atoms 149.7% 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 | | 6.014e-06 | | |100.00 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016.00 ave 8016 max 8016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88870.0 ave 88870 max 88870 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 = 88870 Ave neighs/atom = 68.625483 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 -5323.3456 -5323.3456 36.356611 102.7974 4.0373352 -33.292681 -33.292681 -134.98068 335.35869 -300.25605 2.2533637 508.53661 Loop time of 6.996e-06 on 1 procs for 0 steps with 1295 atoms 271.6% 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 | | 6.996e-06 | | |100.00 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016.00 ave 8016 max 8016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88870.0 ave 88870 max 88870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177740.0 ave 177740 max 177740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177740 Ave neighs/atom = 137.25097 Neighbor list builds = 0 Dangerous builds = 0 1295 -5323.34556103295 eV 2.25336367467253 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03