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 -33.055627 0.0000000) to (23.371839 33.055627 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5348345 4.9332495 4.0380388 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -33.055627 0.0000000) to (23.371839 33.055627 4.0380388) create_atoms CPU = 0.003 seconds 270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5348345 4.9332495 4.0380388 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -33.055627 0.0000000) to (23.371839 33.055627 4.0380388) create_atoms CPU = 0.002 seconds 270 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 = 7 19 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 = 532 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 = 7 19 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) = 5.257 | 5.257 | 5.257 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2155.5663 0 -2155.5663 14664.074 14 0 -2178.1196 0 -2178.1196 685.72724 Loop time of 0.299623 on 1 procs for 14 steps with 532 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 = -2155.56634783076 -2178.11769824579 -2178.11956240589 Force two-norm initial, final = 60.701245 0.14139020 Force max component initial, final = 15.581449 0.040960177 Final line search alpha, max atom move = 1.0000000 0.040960177 Iterations, force evaluations = 14 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29472 | 0.29472 | 0.29472 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002578 | 0.002578 | 0.002578 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002329 | | | 0.78 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713.00 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36056.0 ave 36056 max 36056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36056 Ave neighs/atom = 67.774436 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.257 | 5.257 | 5.257 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -2178.1196 0 -2178.1196 685.72724 6239.3417 16 0 -2178.1222 0 -2178.1222 2043.6838 6234.3947 Loop time of 0.0606771 on 1 procs for 2 steps with 532 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2178.11956240589 -2178.12218248971 -2178.12223615481 Force two-norm initial, final = 9.1461430 0.14523817 Force max component initial, final = 7.2989648 0.043070839 Final line search alpha, max atom move = 0.0016283756 7.0135501e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058642 | 0.058642 | 0.058642 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005082 | 0.0005082 | 0.0005082 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001527 | | | 2.52 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713.00 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36156.0 ave 36156 max 36156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36156 Ave neighs/atom = 67.962406 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 = 7 19 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) = 5.139 | 5.139 | 5.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2178.1222 0 -2178.1222 2043.6838 Loop time of 6.315e-06 on 1 procs for 0 steps with 532 atoms 142.5% 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 | | 6.315e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713.00 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36168.0 ave 36168 max 36168 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 = 36168 Ave neighs/atom = 67.984962 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) = 5.139 | 5.139 | 5.139 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 -2178.1222 -2178.1222 23.359172 66.111254 4.0370251 2043.6838 2043.6838 3.2295502 6133.6485 -5.8267442 2.2644997 406.00307 Loop time of 7.026e-06 on 1 procs for 0 steps with 532 atoms 298.9% 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 | | 7.026e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4713.00 ave 4713 max 4713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36168.0 ave 36168 max 36168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72336.0 ave 72336 max 72336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72336 Ave neighs/atom = 135.96992 Neighbor list builds = 0 Dangerous builds = 0 532 -2178.12223615481 eV 2.26449972468275 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02