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 -38.369659 0.0000000) to (46.993043 38.369659 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9809328 5.5810413 5.9741478 Created 1318 atoms using lattice units in orthogonal box = (0.0000000 -38.369659 0.0000000) to (46.993043 38.369659 8.9612217) create_atoms CPU = 0.002 seconds 1318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9809328 5.5810413 5.9741478 Created 1324 atoms using lattice units in orthogonal box = (0.0000000 -38.369659 0.0000000) to (46.993043 38.369659 8.9612217) create_atoms CPU = 0.002 seconds 1324 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 = 13 22 3 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 = 2642 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 = 13 22 3 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) = 6.397 | 6.397 | 6.397 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9833.3535 0 -9833.3535 50810.461 763 0 -10410.772 0 -10410.772 -65268.599 Loop time of 44.9479 on 1 procs for 763 steps with 2642 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 = -9833.35350964996 -10410.7633537401 -10410.7720975416 Force two-norm initial, final = 524.28759 0.33448433 Force max component initial, final = 91.969880 0.033405361 Final line search alpha, max atom move = 1.0000000 0.033405361 Iterations, force evaluations = 763 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.427 | 44.427 | 44.427 | 0.0 | 98.84 Neigh | 0.19375 | 0.19375 | 0.19375 | 0.0 | 0.43 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1893 | | | 0.42 Nlocal: 2642.00 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8220.00 ave 8220 max 8220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183577.0 ave 183577 max 183577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183577 Ave neighs/atom = 69.484103 Neighbor list builds = 17 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 : 763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.397 | 6.397 | 6.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 763 0 -10410.772 0 -10410.772 -65268.599 32316.084 813 0 -10485.563 0 -10485.563 -11.095877 31069.964 Loop time of 1.62563 on 1 procs for 50 steps with 2642 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 = -10410.7720975416 -10485.5549919151 -10485.5632303724 Force two-norm initial, final = 2796.9340 6.7894866 Force max component initial, final = 2030.7957 1.9667564 Final line search alpha, max atom move = 6.2199102e-05 0.00012233048 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5583 | 1.5583 | 1.5583 | 0.0 | 95.86 Neigh | 0.034678 | 0.034678 | 0.034678 | 0.0 | 2.13 Comm | 0.0044645 | 0.0044645 | 0.0044645 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02821 | | | 1.74 Nlocal: 2642.00 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097.00 ave 8097 max 8097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188081.0 ave 188081 max 188081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188081 Ave neighs/atom = 71.188872 Neighbor list builds = 3 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 = 13 21 3 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) = 6.277 | 6.277 | 6.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10485.563 0 -10485.563 -11.095877 Loop time of 2.249e-06 on 1 procs for 0 steps with 2642 atoms 177.9% 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 | | 2.249e-06 | | |100.00 Nlocal: 2642.00 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8081.00 ave 8081 max 8081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188048.0 ave 188048 max 188048 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 = 188048 Ave neighs/atom = 71.176382 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) = 6.277 | 6.277 | 6.277 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 -10485.563 -10485.563 45.280955 73.963611 9.2769893 -11.095877 -11.095877 42.57978 29.125512 -104.99292 2.2462094 5305.9966 Loop time of 2.272e-06 on 1 procs for 0 steps with 2642 atoms 308.1% 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 | | 2.272e-06 | | |100.00 Nlocal: 2642.00 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8081.00 ave 8081 max 8081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188048.0 ave 188048 max 188048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376096.0 ave 376096 max 376096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376096 Ave neighs/atom = 142.35276 Neighbor list builds = 0 Dangerous builds = 0 2642 -10485.5632303724 eV 2.24620940808348 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:47