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 -66.255804 0.0000000) to (23.424964 66.255804 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2847465 5.6559833 5.1737091 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -66.255804 0.0000000) to (23.424964 66.255804 5.1737091) create_atoms CPU = 0.002 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2847465 5.6559833 5.1737091 Created 658 atoms using lattice units in orthogonal box = (0.0000000 -66.255804 0.0000000) to (23.424964 66.255804 5.1737091) create_atoms CPU = 0.002 seconds 658 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 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 6 atoms, new total = 1308 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 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) = 5.479 | 5.479 | 5.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5052.1223 0 -5052.1223 33391.108 391 0 -5283.6761 0 -5283.6761 -67813.103 Loop time of 10.4239 on 1 procs for 391 steps with 1308 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 = -5052.12232495799 -5283.67244421221 -5283.67610347531 Force two-norm initial, final = 506.70792 0.17539715 Force max component initial, final = 173.01727 0.026311142 Final line search alpha, max atom move = 1.0000000 0.026311142 Iterations, force evaluations = 391 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 98.63 Neigh | 0.035276 | 0.035276 | 0.035276 | 0.0 | 0.34 Comm | 0.059319 | 0.059319 | 0.059319 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04828 | | | 0.46 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7583.00 ave 7583 max 7583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89094.0 ave 89094 max 89094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89094 Ave neighs/atom = 68.114679 Neighbor list builds = 7 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 : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 391 0 -5283.6761 0 -5283.6761 -67813.103 16059.605 436 0 -5311.013 0 -5311.013 31.068132 15271.162 Loop time of 0.70822 on 1 procs for 45 steps with 1308 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5283.67610347531 -5311.00871639884 -5311.01297647066 Force two-norm initial, final = 1276.3370 4.5759115 Force max component initial, final = 923.76320 0.96027409 Final line search alpha, max atom move = 8.2473169e-05 7.9196848e-05 Iterations, force evaluations = 45 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68317 | 0.68317 | 0.68317 | 0.0 | 96.46 Neigh | 0.0051044 | 0.0051044 | 0.0051044 | 0.0 | 0.72 Comm | 0.0033455 | 0.0033455 | 0.0033455 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0166 | | | 2.34 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7980.00 ave 7980 max 7980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93514.0 ave 93514 max 93514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93514 Ave neighs/atom = 71.493884 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 = 7 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) = 5.369 | 5.369 | 5.369 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5311.013 0 -5311.013 31.068132 Loop time of 2.266e-06 on 1 procs for 0 steps with 1308 atoms 176.5% 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 | | 2.266e-06 | | |100.00 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005.00 ave 8005 max 8005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93336.0 ave 93336 max 93336 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 = 93336 Ave neighs/atom = 71.357798 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) = 5.369 | 5.369 | 5.369 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 -5311.013 -5311.013 22.786868 134.00037 5.0012829 31.068132 31.068132 86.044473 -90.22975 97.389673 2.2819246 3540.6801 Loop time of 2.231e-06 on 1 procs for 0 steps with 1308 atoms 179.3% 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 | | 2.231e-06 | | |100.00 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005.00 ave 8005 max 8005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93336.0 ave 93336 max 93336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186672.0 ave 186672 max 186672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186672 Ave neighs/atom = 142.71560 Neighbor list builds = 0 Dangerous builds = 0 1308 -5311.01297647066 eV 2.28192455242699 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12