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 -38.022902 0.0000000) to (26.883665 38.022902 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9741478 4.9284205 5.1737638 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -38.022902 0.0000000) to (26.883665 38.022902 5.1737638) create_atoms CPU = 0.001 seconds 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9741478 4.9284205 5.1737638 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -38.022902 0.0000000) to (26.883665 38.022902 5.1737638) create_atoms CPU = 0.001 seconds 440 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 = 8 21 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 32 atoms, new total = 848 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 = 8 21 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) = 5.345 | 5.345 | 5.345 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3262.3017 0 -3262.3017 -1783.4763 320 0 -3314.7291 0 -3314.7291 -62826.938 Loop time of 5.58012 on 1 procs for 320 steps with 848 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 = -3262.30171118852 -3314.72620497715 -3314.72907083721 Force two-norm initial, final = 27.040284 0.16017469 Force max component initial, final = 5.3052139 0.017456119 Final line search alpha, max atom move = 1.0000000 0.017456119 Iterations, force evaluations = 320 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5203 | 5.5203 | 5.5203 | 0.0 | 98.93 Neigh | 0.011616 | 0.011616 | 0.011616 | 0.0 | 0.21 Comm | 0.026483 | 0.026483 | 0.026483 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0217 | | | 0.39 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5111.00 ave 5111 max 5111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57218.0 ave 57218 max 57218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57218 Ave neighs/atom = 67.474057 Neighbor list builds = 4 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.345 | 5.345 | 5.345 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -3314.7291 0 -3314.7291 -62826.938 10577.191 355 0 -3329.3546 0 -3329.3546 4015.6875 10004.847 Loop time of 0.377635 on 1 procs for 35 steps with 848 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 = -3314.72907083719 -3329.35335873724 -3329.35461509622 Force two-norm initial, final = 706.01335 3.4952667 Force max component initial, final = 523.21657 2.0577621 Final line search alpha, max atom move = 0.00018393143 0.00037848712 Iterations, force evaluations = 35 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36889 | 0.36889 | 0.36889 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007265 | | | 1.92 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5103.00 ave 5103 max 5103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57230.0 ave 57230 max 57230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57230 Ave neighs/atom = 67.488208 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 = 8 21 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) = 5.226 | 5.226 | 5.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3329.3546 0 -3329.3546 4015.6875 Loop time of 2.192e-06 on 1 procs for 0 steps with 848 atoms 182.5% 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 | | 2.192e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5270.00 ave 5270 max 5270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60374.0 ave 60374 max 60374 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 = 60374 Ave neighs/atom = 71.195755 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) = 5.226 | 5.226 | 5.226 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 -3329.3546 -3329.3546 26.148321 76.045804 5.0314295 4015.6875 4015.6875 320.5165 11580.463 146.08356 2.2876473 2103.6425 Loop time of 2.671e-06 on 1 procs for 0 steps with 848 atoms 0.0% 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 | | 2.671e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5270.00 ave 5270 max 5270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60374.0 ave 60374 max 60374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120748.0 ave 120748 max 120748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120748 Ave neighs/atom = 142.39151 Neighbor list builds = 0 Dangerous builds = 0 848 -3329.35461509622 eV 2.28764727658518 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06