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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 -33.787512 0.0000000) to (41.377584 33.787512 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7288668 4.3437415 4.6627255 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.787512 0.0000000) to (41.377584 33.787512 6.9940883) create_atoms CPU = 0.003 seconds 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7288668 4.3437415 4.6627255 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.787512 0.0000000) to (41.377584 33.787512 6.9940883) create_atoms CPU = 0.002 seconds 844 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 = 12 19 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 22 atoms, new total = 1666 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_699257350704_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 = 12 19 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) = 6.294 | 6.294 | 6.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6755.49 0 -6755.49 11485.27 43 0 -6820.9792 0 -6820.9792 -4577.8497 Loop time of 2.79472 on 1 procs for 43 steps with 1666 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 = -6755.48996166909 -6820.97303639269 -6820.97921224155 Force two-norm initial, final = 72.536478 0.33810764 Force max component initial, final = 12.568387 0.099898910 Final line search alpha, max atom move = 1.0000000 0.099898910 Iterations, force evaluations = 43 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7637 | 2.7637 | 2.7637 | 0.0 | 98.89 Neigh | 0.011785 | 0.011785 | 0.011785 | 0.0 | 0.42 Comm | 0.008262 | 0.008262 | 0.008262 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01097 | | | 0.39 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6563.00 ave 6563 max 6563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113522.0 ave 113522 max 113522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113522 Ave neighs/atom = 68.140456 Neighbor list builds = 1 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.294 | 6.294 | 6.294 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -6820.9792 0 -6820.9792 -4577.8497 19556.109 45 0 -6821.046 0 -6821.046 -595.58472 19510.9 Loop time of 0.140303 on 1 procs for 2 steps with 1666 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 = -6820.97921224155 -6821.04052475535 -6821.04602969748 Force two-norm initial, final = 79.961664 4.8318804 Force max component initial, final = 66.115652 4.5472941 Final line search alpha, max atom move = 4.7821236e-05 0.00021745723 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13806 | 0.13806 | 0.13806 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037082 | 0.00037082 | 0.00037082 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001868 | | | 1.33 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6554.00 ave 6554 max 6554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113370.0 ave 113370 max 113370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113370 Ave neighs/atom = 68.049220 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 = 12 19 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) = 6.175 | 6.175 | 6.175 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6821.046 0 -6821.046 -595.58472 Loop time of 3.609e-06 on 1 procs for 0 steps with 1666 atoms 138.5% 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 | | 3.609e-06 | | |100.00 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555.00 ave 6555 max 6555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113451.0 ave 113451 max 113451 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 = 113451 Ave neighs/atom = 68.097839 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) = 6.175 | 6.175 | 6.175 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 -6821.046 -6821.046 41.342643 67.575023 6.9838172 -595.58472 -595.58472 373.09481 -2028.8778 -130.97112 2.2115992 1344.7439 Loop time of 3.808e-06 on 1 procs for 0 steps with 1666 atoms 183.8% 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 | | 3.808e-06 | | |100.00 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555.00 ave 6555 max 6555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113451.0 ave 113451 max 113451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226902.0 ave 226902 max 226902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226902 Ave neighs/atom = 136.19568 Neighbor list builds = 0 Dangerous builds = 0 1666 -6821.04602969748 eV 2.21159920383432 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04