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_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created orthogonal box = (0.0000000 -39.402211 0.0000000) to (19.701105 39.402211 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7554392 4.7554392 3.6584034 Created 231 atoms using lattice units in orthogonal box = (0.0000000 -39.402211 0.0000000) to (19.701105 39.402211 3.6584034) create_atoms CPU = 0.001 seconds 231 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7554392 4.7554392 3.6584034 Created 233 atoms using lattice units in orthogonal box = (0.0000000 -39.402211 0.0000000) to (19.701105 39.402211 3.6584034) create_atoms CPU = 0.000 seconds 233 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 = 6 22 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 0 atoms, new total = 464 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_731771351835_000#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 = 6 22 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) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1371.4839 0 -1371.4839 200447.97 201 0 -1800.7377 0 -1800.7377 -5535.3881 Loop time of 2.11396 on 1 procs for 201 steps with 464 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1371.48393059597 -1800.73631787724 -1800.73769401246 Force two-norm initial, final = 1259.6106 0.10165873 Force max component initial, final = 705.40864 0.027554911 Final line search alpha, max atom move = 1.0000000 0.027554911 Iterations, force evaluations = 201 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0861 | 2.0861 | 2.0861 | 0.0 | 98.68 Neigh | 0.0037738 | 0.0037738 | 0.0037738 | 0.0 | 0.18 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01025 | | | 0.48 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331.00 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31677.0 ave 31677 max 31677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31677 Ave neighs/atom = 68.269397 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201 0 -1800.7377 0 -1800.7377 -5535.3881 5679.7966 303 0 -1809.2939 0 -1809.2939 382.17461 5608.2667 Loop time of 0.637222 on 1 procs for 102 steps with 464 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1800.73769401246 -1809.29263015747 -1809.29390770999 Force two-norm initial, final = 217.84242 3.8268324 Force max component initial, final = 154.89335 2.6743222 Final line search alpha, max atom move = 0.00047267217 0.0012640777 Iterations, force evaluations = 102 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61118 | 0.61118 | 0.61118 | 0.0 | 95.91 Neigh | 0.0049549 | 0.0049549 | 0.0049549 | 0.0 | 0.78 Comm | 0.003872 | 0.003872 | 0.003872 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01721 | | | 2.70 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381.00 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32802.0 ave 32802 max 32802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32802 Ave neighs/atom = 70.693966 Neighbor list builds = 3 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 = 6 21 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) = 5.113 | 5.113 | 5.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1809.2939 0 -1809.2939 382.17461 Loop time of 2.084e-06 on 1 procs for 0 steps with 464 atoms 191.9% 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 | | 2.084e-06 | | |100.00 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381.00 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32834.0 ave 32834 max 32834 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 = 32834 Ave neighs/atom = 70.762931 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) = 5.113 | 5.113 | 5.113 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 -1809.2939 -1809.2939 19.193407 75.808962 3.8543933 382.17461 382.17461 744.31522 479.59458 -77.385977 2.256812 385.54027 Loop time of 2.414e-06 on 1 procs for 0 steps with 464 atoms 207.1% 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 | | 2.414e-06 | | |100.00 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381.00 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32834.0 ave 32834 max 32834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65668.0 ave 65668 max 65668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65668 Ave neighs/atom = 141.52586 Neighbor list builds = 0 Dangerous builds = 0 464 -1809.29390770999 eV 2.2568119689425 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03