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 -46.850423 0.0000000) to (23.425212 46.850423 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1421197 5.1421197 3.6584034 Created 327 atoms using lattice units in orthogonal box = (0.0000000 -46.850423 0.0000000) to (23.425212 46.850423 3.6584034) create_atoms CPU = 0.001 seconds 327 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1421197 5.1421197 3.6584034 Created 329 atoms using lattice units in orthogonal box = (0.0000000 -46.850423 0.0000000) to (23.425212 46.850423 3.6584034) create_atoms CPU = 0.000 seconds 329 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 26 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 = 656 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 26 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) = 5.288 | 5.288 | 5.288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1985.3439 0 -1985.3439 179887.61 349 0 -2554.1923 0 -2554.1923 -8217.4303 Loop time of 5.01619 on 1 procs for 349 steps with 656 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 = -1985.34387656494 -2554.19010758717 -2554.19230505467 Force two-norm initial, final = 1479.2049 0.14125461 Force max component initial, final = 545.06414 0.015932530 Final line search alpha, max atom move = 1.0000000 0.015932530 Iterations, force evaluations = 349 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9527 | 4.9527 | 4.9527 | 0.0 | 98.73 Neigh | 0.011989 | 0.011989 | 0.011989 | 0.0 | 0.24 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02168 | | | 0.43 Nlocal: 656.000 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5289.00 ave 5289 max 5289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45655.0 ave 45655 max 45655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45655 Ave neighs/atom = 69.596037 Neighbor list builds = 5 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 : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.288 | 5.288 | 5.288 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -2554.1923 0 -2554.1923 -8217.4303 8030.0572 423 0 -2569.0193 0 -2569.0193 -492.82386 7966.3085 Loop time of 0.625317 on 1 procs for 74 steps with 656 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 = -2554.19230505467 -2569.01813345707 -2569.01933507306 Force two-norm initial, final = 373.86396 5.0154580 Force max component initial, final = 250.63462 2.6436852 Final line search alpha, max atom move = 0.00054405774 0.0014383174 Iterations, force evaluations = 74 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59606 | 0.59606 | 0.59606 | 0.0 | 95.32 Neigh | 0.010088 | 0.010088 | 0.010088 | 0.0 | 1.61 Comm | 0.0034359 | 0.0034359 | 0.0034359 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01573 | | | 2.52 Nlocal: 656.000 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937.00 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46967.0 ave 46967 max 46967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46967 Ave neighs/atom = 71.596037 Neighbor list builds = 4 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 25 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) = 5.165 | 5.165 | 5.165 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2569.0193 0 -2569.0193 -492.82386 Loop time of 2.047e-06 on 1 procs for 0 steps with 656 atoms 195.4% 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 | | 2.047e-06 | | |100.00 Nlocal: 656.000 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4959.00 ave 4959 max 4959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46993.0 ave 46993 max 46993 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 = 46993 Ave neighs/atom = 71.635671 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) = 5.165 | 5.165 | 5.165 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 -2569.0193 -2569.0193 23.069273 89.23675 3.8697193 -492.82386 -492.82386 -450.09522 -506.36445 -522.01191 2.2285103 209.39445 Loop time of 2.001e-06 on 1 procs for 0 steps with 656 atoms 249.9% 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 | | 2.001e-06 | | |100.00 Nlocal: 656.000 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4959.00 ave 4959 max 4959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46993.0 ave 46993 max 46993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93986.0 ave 93986 max 93986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93986 Ave neighs/atom = 143.27134 Neighbor list builds = 0 Dangerous builds = 0 656 -2569.01933507305 eV 2.22851025232719 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06