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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -48.791808 0.0000000) to (24.395904 48.791808 2.8553246) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6760951 3.6760951 2.8553246 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -48.791808 0.0000000) to (24.395904 48.791808 2.8553246) create_atoms CPU = 0.002 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6760951 3.6760951 2.8553246 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -48.791808 0.0000000) to (24.395904 48.791808 2.8553246) create_atoms CPU = 0.001 seconds 293 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 27 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 0 atoms, new total = 585 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_237089298463_001#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 27 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) = 5.282 | 5.282 | 5.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2267.5785 0 -2267.5785 66723.806 27 0 -2401.3555 0 -2401.3555 11335.593 Loop time of 0.623096 on 1 procs for 27 steps with 585 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2267.57847792293 -2401.35330545405 -2401.35547057593 Force two-norm initial, final = 491.74703 0.15905953 Force max component initial, final = 239.85454 0.020209995 Final line search alpha, max atom move = 1.0000000 0.020209995 Iterations, force evaluations = 27 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61241 | 0.61241 | 0.61241 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006131 | 0.006131 | 0.006131 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004558 | | | 0.73 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5883.00 ave 5883 max 5883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39921.0 ave 39921 max 39921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39921 Ave neighs/atom = 68.241026 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.282 | 5.282 | 5.282 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -2401.3555 0 -2401.3555 11335.593 6797.5015 36 0 -2401.6878 0 -2401.6878 22.718653 6841.9598 Loop time of 0.151355 on 1 procs for 9 steps with 585 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2401.35547057593 -2401.68618044192 -2401.6877688561 Force two-norm initial, final = 94.943136 0.91487530 Force max component initial, final = 84.959698 0.77603171 Final line search alpha, max atom move = 0.00036395605 0.00028244143 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14547 | 0.14547 | 0.14547 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004434 | | | 2.93 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39899.0 ave 39899 max 39899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39899 Ave neighs/atom = 68.203419 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 = 7 27 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) = 5.163 | 5.163 | 5.163 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2401.6878 0 -2401.6878 22.718653 Loop time of 6.625e-06 on 1 procs for 0 steps with 585 atoms 196.2% 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 | | 6.625e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39751.0 ave 39751 max 39751 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 = 39751 Ave neighs/atom = 67.950427 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) = 5.163 | 5.163 | 5.163 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 -2401.6878 -2401.6878 24.376047 98.420351 2.8518871 22.718653 22.718653 181.57484 -62.522012 -50.89687 2.2833956 260.80314 Loop time of 7.006e-06 on 1 procs for 0 steps with 585 atoms 242.6% 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 | | 7.006e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39751.0 ave 39751 max 39751 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79502.0 ave 79502 max 79502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79502 Ave neighs/atom = 135.90085 Neighbor list builds = 0 Dangerous builds = 0 585 -2401.6877688561 eV 2.28339559143094 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02