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 -64.623947 0.0000000) to (37.308541 64.623947 6.3365406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7397755 5.7992567 6.3365406 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -64.623947 0.0000000) to (37.308541 64.623947 6.3365406) create_atoms CPU = 0.002 seconds 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7397755 5.7992567 6.3365406 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -64.623947 0.0000000) to (37.308541 64.623947 6.3365406) create_atoms CPU = 0.002 seconds 1249 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 = 11 36 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 22 atoms, new total = 2476 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 = 11 36 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) = 6.498 | 6.498 | 6.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9568.7612 0 -9568.7612 1005.3329 681 0 -9735.192 0 -9735.192 -60550.574 Loop time of 34.673 on 1 procs for 681 steps with 2476 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 = -9568.76115273879 -9735.18371229458 -9735.19202241858 Force two-norm initial, final = 39.702475 0.23249063 Force max component initial, final = 7.4011233 0.043106012 Final line search alpha, max atom move = 0.96221396 0.041477206 Iterations, force evaluations = 681 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.308 | 34.308 | 34.308 | 0.0 | 98.95 Neigh | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.32 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1247 | | | 0.36 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10143.0 ave 10143 max 10143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166755.0 ave 166755 max 166755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166755 Ave neighs/atom = 67.348546 Neighbor list builds = 14 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 : 681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.498 | 6.498 | 6.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 681 0 -9735.192 0 -9735.192 -60550.574 30555.118 716 0 -9762.3149 0 -9762.3149 -11387.29 29460.648 Loop time of 0.986392 on 1 procs for 35 steps with 2476 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9735.19202241859 -9762.30945823011 -9762.31490073159 Force two-norm initial, final = 1650.9360 5.5059551 Force max component initial, final = 1490.2119 1.3174311 Final line search alpha, max atom move = 9.1294409e-05 0.00012027409 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95895 | 0.95895 | 0.95895 | 0.0 | 97.22 Neigh | 0.0085896 | 0.0085896 | 0.0085896 | 0.0 | 0.87 Comm | 0.003028 | 0.003028 | 0.003028 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01582 | | | 1.60 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10283.0 ave 10283 max 10283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173149.0 ave 173149 max 173149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173149 Ave neighs/atom = 69.930937 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 = 10 36 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) = 6.378 | 6.378 | 6.378 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9762.3149 0 -9762.3149 -11387.29 Loop time of 1.878e-06 on 1 procs for 0 steps with 2476 atoms 159.7% 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 | | 1.878e-06 | | |100.00 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10256.0 ave 10256 max 10256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173067.0 ave 173067 max 173067 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 = 173067 Ave neighs/atom = 69.897819 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) = 6.378 | 6.378 | 6.378 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 -9762.3149 -9762.3149 36.026008 129.24789 6.3270705 -11387.29 -11387.29 69.183711 -34166.249 -64.805843 2.2264618 5462.9891 Loop time of 2.25e-06 on 1 procs for 0 steps with 2476 atoms 222.2% 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 | | 2.25e-06 | | |100.00 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10256.0 ave 10256 max 10256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173067.0 ave 173067 max 173067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346134.0 ave 346134 max 346134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346134 Ave neighs/atom = 139.79564 Neighbor list builds = 0 Dangerous builds = 0 2476 -9762.31490073159 eV 2.22646176836162 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36