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 -47.979511 0.0000000) to (33.926638 47.979511 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3119326 6.1369142 5.1737638 Created 686 atoms using lattice units in orthogonal box = (0.0000000 -47.979511 0.0000000) to (33.926638 47.979511 5.1737638) create_atoms CPU = 0.002 seconds 686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3119326 6.1369142 5.1737638 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -47.979511 0.0000000) to (33.926638 47.979511 5.1737638) create_atoms CPU = 0.002 seconds 694 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 = 10 27 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 = 1380 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 = 10 27 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) = 5.456 | 5.456 | 5.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4864.416 0 -4864.416 102504.59 945 0 -5453.8507 0 -5453.8507 -58876.244 Loop time of 27.7448 on 1 procs for 945 steps with 1380 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4864.41603665827 -5453.84667500524 -5453.85068450034 Force two-norm initial, final = 752.79722 0.33962693 Force max component initial, final = 113.16210 0.19961979 Final line search alpha, max atom move = 0.94684968 0.18900994 Iterations, force evaluations = 945 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.351 | 27.351 | 27.351 | 0.0 | 98.58 Neigh | 0.12846 | 0.12846 | 0.12846 | 0.0 | 0.46 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1208 | | | 0.44 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7363.00 ave 7363 max 7363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93434.0 ave 93434 max 93434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93434 Ave neighs/atom = 67.705797 Neighbor list builds = 23 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 : 945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 945 0 -5453.8507 0 -5453.8507 -58876.244 16843.535 990 0 -5481.5426 0 -5481.5426 132.17085 16137.454 Loop time of 0.724693 on 1 procs for 45 steps with 1380 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 = -5453.85068450034 -5481.54164734664 -5481.5425957026 Force two-norm initial, final = 1228.5477 4.9764635 Force max component initial, final = 1092.1007 3.9310460 Final line search alpha, max atom move = 0.00042444095 0.0016684969 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70586 | 0.70586 | 0.70586 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027776 | 0.0027776 | 0.0027776 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01606 | | | 2.22 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7353.00 ave 7353 max 7353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93400.0 ave 93400 max 93400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93400 Ave neighs/atom = 67.681159 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 = 10 27 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) = 5.345 | 5.345 | 5.345 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5481.5426 0 -5481.5426 132.17085 Loop time of 2.433e-06 on 1 procs for 0 steps with 1380 atoms 205.5% 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 | | 2.433e-06 | | |100.00 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643.00 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96322.0 ave 96322 max 96322 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 = 96322 Ave neighs/atom = 69.798551 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) = 5.345 | 5.345 | 5.345 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 -5481.5426 -5481.5426 33.740636 96.641869 4.9489884 132.17085 132.17085 388.14671 -37.85968 46.225528 2.2069472 4823.9532 Loop time of 2.341e-06 on 1 procs for 0 steps with 1380 atoms 256.3% 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 | | 2.341e-06 | | |100.00 Nlocal: 1380.00 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643.00 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96322.0 ave 96322 max 96322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192644.0 ave 192644 max 192644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192644 Ave neighs/atom = 139.59710 Neighbor list builds = 0 Dangerous builds = 0 1380 -5481.5425957026 eV 2.20694717584079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28