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 -44.968552 0.0000000) to (27.535753 44.968552 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4412505 4.3515190 4.6627255 Created 749 atoms using lattice units in orthogonal box = (0.0000000 -44.968552 0.0000000) to (27.535753 44.968552 6.9940883) create_atoms CPU = 0.003 seconds 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4412505 4.3515190 4.6627255 Created 749 atoms using lattice units in orthogonal box = (0.0000000 -44.968552 0.0000000) to (27.535753 44.968552 6.9940883) create_atoms CPU = 0.002 seconds 749 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 = 8 25 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 11 atoms, new total = 1487 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 = 8 25 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) = 6.276 | 6.276 | 6.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5974.8005 0 -5974.8005 33576.743 90 0 -6103.1135 0 -6103.1135 2526.2385 Loop time of 5.42914 on 1 procs for 90 steps with 1487 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 = -5974.80050073671 -6103.10887997673 -6103.11349318173 Force two-norm initial, final = 180.14510 0.26478188 Force max component initial, final = 28.552448 0.074754616 Final line search alpha, max atom move = 1.0000000 0.074754616 Iterations, force evaluations = 90 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3815 | 5.3815 | 5.3815 | 0.0 | 99.12 Neigh | 0.010671 | 0.010671 | 0.010671 | 0.0 | 0.20 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01959 | | | 0.36 Nlocal: 1487.00 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6448.00 ave 6448 max 6448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101431.0 ave 101431 max 101431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101431 Ave neighs/atom = 68.211836 Neighbor list builds = 1 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -6103.1135 0 -6103.1135 2526.2385 17320.761 92 0 -6103.1262 0 -6103.1262 3191.9199 17314.213 Loop time of 0.15682 on 1 procs for 2 steps with 1487 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 = -6103.11349318173 -6103.12498485758 -6103.12616047429 Force two-norm initial, final = 24.981096 0.27153617 Force max component initial, final = 24.039945 0.073407922 Final line search alpha, max atom move = 0.00010491845 7.7018456e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15412 | 0.15412 | 0.15412 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048812 | 0.00048812 | 0.00048812 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002214 | | | 1.41 Nlocal: 1487.00 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6616.00 ave 6616 max 6616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101505.0 ave 101505 max 101505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101505 Ave neighs/atom = 68.261601 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 = 8 25 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) = 6.159 | 6.159 | 6.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6103.1262 0 -6103.1262 3191.9199 Loop time of 3.72e-06 on 1 procs for 0 steps with 1487 atoms 161.3% 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 | | 3.72e-06 | | |100.00 Nlocal: 1487.00 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6673.00 ave 6673 max 6673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101509.0 ave 101509 max 101509 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 = 101509 Ave neighs/atom = 68.264291 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) = 6.159 | 6.159 | 6.159 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 -6103.1262 -6103.1262 27.550266 89.937104 6.9877614 3191.9199 3191.9199 -1.2354675 9577.3581 -0.36286212 2.2197458 948.98055 Loop time of 3.575e-06 on 1 procs for 0 steps with 1487 atoms 223.8% 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 | | 3.575e-06 | | |100.00 Nlocal: 1487.00 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6673.00 ave 6673 max 6673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101509.0 ave 101509 max 101509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203018.0 ave 203018 max 203018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203018 Ave neighs/atom = 136.52858 Neighbor list builds = 0 Dangerous builds = 0 1487 -6103.12616047429 eV 2.21974583139965 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07