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 -39.061060 0.0000000) to (22.551913 39.061060 6.3365406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9347141 5.4822540 6.3365406 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -39.061060 0.0000000) to (22.551913 39.061060 6.3365406) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9347141 5.4822540 6.3365406 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -39.061060 0.0000000) to (22.551913 39.061060 6.3365406) create_atoms CPU = 0.001 seconds 458 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 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 2 atoms, new total = 912 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 = 7 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) = 5.363 | 5.363 | 5.363 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3408.6453 0 -3408.6453 47543.107 341 0 -3579.5193 0 -3579.5193 -56827.011 Loop time of 6.4513 on 1 procs for 341 steps with 912 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 = -3408.64528994826 -3579.51590325841 -3579.51930180909 Force two-norm initial, final = 233.84775 0.23412963 Force max component initial, final = 42.464101 0.073608654 Final line search alpha, max atom move = 1.0000000 0.073608654 Iterations, force evaluations = 341 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.381 | 6.381 | 6.381 | 0.0 | 98.91 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 0.28 Comm | 0.028143 | 0.028143 | 0.028143 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0243 | | | 0.38 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4932.00 ave 4932 max 4932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62270.0 ave 62270 max 62270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62270 Ave neighs/atom = 68.278509 Neighbor list builds = 6 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 : 341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.363 | 5.363 | 5.363 Mbytes Step Temp E_pair E_mol TotEng Press Volume 341 0 -3579.5193 0 -3579.5193 -56827.011 11163.738 367 0 -3589.1088 0 -3589.1088 9.6319865 10723.904 Loop time of 0.284552 on 1 procs for 26 steps with 912 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 = -3579.51930180909 -3589.1055745771 -3589.10876091666 Force two-norm initial, final = 705.70117 3.9105546 Force max component initial, final = 504.88839 1.3619075 Final line search alpha, max atom move = 0.00021344284 0.00029068939 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27517 | 0.27517 | 0.27517 | 0.0 | 96.70 Neigh | 0.0030242 | 0.0030242 | 0.0030242 | 0.0 | 1.06 Comm | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005207 | | | 1.83 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5018.00 ave 5018 max 5018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64413.0 ave 64413 max 64413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64413 Ave neighs/atom = 70.628289 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 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) = 5.244 | 5.244 | 5.244 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3589.1088 0 -3589.1088 9.6319865 Loop time of 2.386e-06 on 1 procs for 0 steps with 912 atoms 167.6% 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 | | 2.386e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4985.00 ave 4985 max 4985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65050.0 ave 65050 max 65050 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 = 65050 Ave neighs/atom = 71.326754 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) = 5.244 | 5.244 | 5.244 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 -3589.1088 -3589.1088 22.218213 76.155398 6.3378669 9.6319865 9.6319865 31.703534 198.34977 -201.15735 2.180139 3353.9051 Loop time of 2.817e-06 on 1 procs for 0 steps with 912 atoms 177.5% 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 | | 2.817e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4985.00 ave 4985 max 4985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65050.0 ave 65050 max 65050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130100.0 ave 130100 max 130100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130100 Ave neighs/atom = 142.65351 Neighbor list builds = 0 Dangerous builds = 0 912 -3589.10876091666 eV 2.18013897502702 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07