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 -43.493679 0.0000000) to (21.745412 43.493679 2.8553125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7492089 3.7492089 2.8553125 Created 234 atoms using lattice units in orthogonal box = (0.0000000 -43.493679 0.0000000) to (21.745412 43.493679 2.8553125) create_atoms CPU = 0.001 seconds 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7492089 3.7492089 2.8553125 Created 234 atoms using lattice units in orthogonal box = (0.0000000 -43.493679 0.0000000) to (21.745412 43.493679 2.8553125) create_atoms CPU = 0.000 seconds 234 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 24 1 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 = 460 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 24 1 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 -1823.8811 0 -1823.8811 4969.3659 50 0 -1836.7901 0 -1836.7901 -4854.4829 Loop time of 0.456123 on 1 procs for 50 steps with 460 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1823.88106042216 -1836.78833557548 -1836.79008645356 Force two-norm initial, final = 30.276475 0.12479431 Force max component initial, final = 8.8889298 0.0095846171 Final line search alpha, max atom move = 1.0000000 0.0095846171 Iterations, force evaluations = 50 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45042 | 0.45042 | 0.45042 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034968 | 0.0034968 | 0.0034968 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002201 | | | 0.48 Nlocal: 460.000 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862.00 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31076.0 ave 31076 max 31076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31076 Ave neighs/atom = 67.556522 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.243 | 5.243 | 5.243 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -1836.7901 0 -1836.7901 -4854.4829 5401.0403 53 0 -1836.8181 0 -1836.8181 119.16911 5385.4546 Loop time of 0.0285317 on 1 procs for 3 steps with 460 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 = -1836.79008645356 -1836.81808588111 -1836.81809648149 Force two-norm initial, final = 27.295986 0.19492436 Force max component initial, final = 20.485192 0.10497889 Final line search alpha, max atom move = 0.0093487205 0.00098141833 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027479 | 0.027479 | 0.027479 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022336 | 0.00022336 | 0.00022336 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008299 | | | 2.91 Nlocal: 460.000 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5307.00 ave 5307 max 5307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31292.0 ave 31292 max 31292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31292 Ave neighs/atom = 68.026087 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 = 6 24 1 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) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1836.8181 0 -1836.8181 119.16911 Loop time of 2.075e-06 on 1 procs for 0 steps with 460 atoms 144.6% 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 | | 2.075e-06 | | |100.00 Nlocal: 460.000 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351.00 ave 5351 max 5351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31318.0 ave 31318 max 31318 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 = 31318 Ave neighs/atom = 68.082609 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) = 5.125 | 5.125 | 5.125 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 -1836.8181 -1836.8181 21.710725 86.987358 2.8516217 119.16911 119.16911 31.181475 351.67145 -25.345592 2.2789334 239.64374 Loop time of 2.281e-06 on 1 procs for 0 steps with 460 atoms 175.4% 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 | | 2.281e-06 | | |100.00 Nlocal: 460.000 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351.00 ave 5351 max 5351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31318.0 ave 31318 max 31318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62636.0 ave 62636 max 62636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62636 Ave neighs/atom = 136.16522 Neighbor list builds = 0 Dangerous builds = 0 460 -1836.81809648149 eV 2.27893344115744 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00