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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -41.967207 0.0000000) to (14.836639 41.967207 4.0380216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8465360 4.6627057 4.0380216 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -41.967207 0.0000000) to (14.836639 41.967207 4.0380216) create_atoms CPU = 0.001 seconds 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8465360 4.6627057 4.0380216 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -41.967207 0.0000000) to (14.836639 41.967207 4.0380216) create_atoms CPU = 0.001 seconds 218 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 = 5 23 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 8 atoms, new total = 428 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 = 5 23 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) = 5.240 | 5.240 | 5.240 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1699.7985 0 -1699.7985 2593.2687 22 0 -1707.5475 0 -1707.5475 -9241.2904 Loop time of 0.170065 on 1 procs for 22 steps with 428 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 = -1699.7984686577 -1707.54586815751 -1707.54752880389 Force two-norm initial, final = 16.508562 0.13314960 Force max component initial, final = 4.2227732 0.015232615 Final line search alpha, max atom move = 1.0000000 0.015232615 Iterations, force evaluations = 22 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16803 | 0.16803 | 0.16803 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008387 | | | 0.49 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28918.0 ave 28918 max 28918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28918 Ave neighs/atom = 67.565421 Neighbor list builds = 0 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.240 | 5.240 | 5.240 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -1707.5475 0 -1707.5475 -9241.2904 5028.5668 26 0 -1707.5917 0 -1707.5917 -3479.7436 5011.625 Loop time of 0.0275198 on 1 procs for 4 steps with 428 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 = -1707.54752880389 -1707.59106934135 -1707.59172629509 Force two-norm initial, final = 30.907888 0.79613303 Force max component initial, final = 26.396732 0.76528580 Final line search alpha, max atom move = 0.00027394894 0.00020964924 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026598 | 0.026598 | 0.026598 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018405 | 0.00018405 | 0.00018405 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007378 | | | 2.68 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29246.0 ave 29246 max 29246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29246 Ave neighs/atom = 68.331776 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 = 5 23 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) = 5.121 | 5.121 | 5.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1707.5917 0 -1707.5917 -3479.7436 Loop time of 2.02e-06 on 1 procs for 0 steps with 428 atoms 148.5% 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 | | 2.02e-06 | | |100.00 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29256.0 ave 29256 max 29256 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 = 29256 Ave neighs/atom = 68.355140 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) = 5.121 | 5.121 | 5.121 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 -1707.5917 -1707.5917 14.790981 83.934414 4.0368401 -3479.7436 -3479.7436 -243.90286 -10144.584 -50.743614 2.2310966 221.51465 Loop time of 1.96e-06 on 1 procs for 0 steps with 428 atoms 153.1% 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 | | 1.96e-06 | | |100.00 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527.00 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29256.0 ave 29256 max 29256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58512.0 ave 58512 max 58512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58512 Ave neighs/atom = 136.71028 Neighbor list builds = 0 Dangerous builds = 0 428 -1707.59172629509 eV 2.23109663855494 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00