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 -62.944546 0.0000000) to (31.470444 62.944546 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1033152 5.1033152 3.6583648 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -62.944546 0.0000000) to (31.470444 62.944546 3.6583648) create_atoms CPU = 0.001 seconds 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1033152 5.1033152 3.6583648 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -62.944546 0.0000000) to (31.470444 62.944546 3.6583648) create_atoms CPU = 0.001 seconds 594 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 = 9 35 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 = 1182 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 = 9 35 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) = 5.431 | 5.431 | 5.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4674.6083 0 -4674.6083 11851.497 188 0 -4727.2763 0 -4727.2763 -3873.3134 Loop time of 4.04305 on 1 procs for 188 steps with 1182 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 = -4674.60829712963 -4727.2718589195 -4727.27627636629 Force two-norm initial, final = 40.101744 0.21229190 Force max component initial, final = 10.969031 0.070558245 Final line search alpha, max atom move = 1.0000000 0.070558245 Iterations, force evaluations = 188 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9939 | 3.9939 | 3.9939 | 0.0 | 98.79 Neigh | 0.0077605 | 0.0077605 | 0.0077605 | 0.0 | 0.19 Comm | 0.023161 | 0.023161 | 0.023161 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01818 | | | 0.45 Nlocal: 1182.00 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8568.00 ave 8568 max 8568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80967.0 ave 80967 max 80967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80967 Ave neighs/atom = 68.500000 Neighbor list builds = 2 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 : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.431 | 5.431 | 5.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188 0 -4727.2763 0 -4727.2763 -3873.3134 14493.657 228 0 -4739.0451 0 -4739.0451 -14029.957 14643.511 Loop time of 0.492734 on 1 procs for 40 steps with 1182 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 = -4727.27627636629 -4739.0417507816 -4739.04506501869 Force two-norm initial, final = 461.28336 3.4566613 Force max component initial, final = 406.94386 1.2078673 Final line search alpha, max atom move = 0.00017381920 0.00020995053 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47782 | 0.47782 | 0.47782 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024374 | 0.0024374 | 0.0024374 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01248 | | | 2.53 Nlocal: 1182.00 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8543.00 ave 8543 max 8543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81862.0 ave 81862 max 81862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81862 Ave neighs/atom = 69.257191 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 = 9 35 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) = 5.313 | 5.313 | 5.313 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4739.0451 0 -4739.0451 -14029.957 Loop time of 1.904e-06 on 1 procs for 0 steps with 1182 atoms 262.6% 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 | | 1.904e-06 | | |100.00 Nlocal: 1182.00 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8623.00 ave 8623 max 8623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82267.0 ave 82267 max 82267 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 = 82267 Ave neighs/atom = 69.599831 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) = 5.313 | 5.313 | 5.313 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 -4739.0451 -4739.0451 30.583111 125.88909 3.8034301 -14029.957 -14029.957 76.571348 -42029.047 -137.3956 2.2610154 610.9005 Loop time of 2.228e-06 on 1 procs for 0 steps with 1182 atoms 179.5% 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 | | 2.228e-06 | | |100.00 Nlocal: 1182.00 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8623.00 ave 8623 max 8623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82267.0 ave 82267 max 82267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164534.0 ave 164534 max 164534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164534 Ave neighs/atom = 139.19966 Neighbor list builds = 0 Dangerous builds = 0 1182 -4739.04506501869 eV 2.26101542439728 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05