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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -46.853587 0.0000000) to (33.127902 46.853587 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6559833 6.2847465 5.1737091 Created 660 atoms using lattice units in orthogonal box = (0.0000000 -46.853587 0.0000000) to (33.127902 46.853587 5.1737091) create_atoms CPU = 0.002 seconds 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6559833 6.2847465 5.1737091 Created 660 atoms using lattice units in orthogonal box = (0.0000000 -46.853587 0.0000000) to (33.127902 46.853587 5.1737091) create_atoms CPU = 0.001 seconds 660 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 26 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 = 1288 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 = 10 26 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) = 5.443 | 5.443 | 5.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5115.5833 0 -5115.5833 -5293.5606 680 0 -5240.1014 0 -5240.1014 -89397.927 Loop time of 16.2861 on 1 procs for 680 steps with 1288 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 = -5115.58330805788 -5240.09723376548 -5240.10143215626 Force two-norm initial, final = 5.9217810 0.19862606 Force max component initial, final = 1.1957257 0.025423035 Final line search alpha, max atom move = 1.0000000 0.025423035 Iterations, force evaluations = 680 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.075 | 16.075 | 16.075 | 0.0 | 98.70 Neigh | 0.074891 | 0.074891 | 0.074891 | 0.0 | 0.46 Comm | 0.073068 | 0.073068 | 0.073068 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06365 | | | 0.39 Nlocal: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6706.00 ave 6706 max 6706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86450.0 ave 86450 max 86450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86450 Ave neighs/atom = 67.119565 Neighbor list builds = 18 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 : 680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 680 0 -5240.1014 0 -5240.1014 -89397.927 16060.859 727 0 -5276.9094 0 -5276.9094 -6034.6953 15132.441 Loop time of 0.649129 on 1 procs for 47 steps with 1288 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 = -5240.10143215626 -5276.90860177557 -5276.90936324046 Force two-norm initial, final = 1429.5607 6.6338658 Force max component initial, final = 1215.6317 5.3672203 Final line search alpha, max atom move = 0.00053703225 0.0028823704 Iterations, force evaluations = 47 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63383 | 0.63383 | 0.63383 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024988 | 0.0024988 | 0.0024988 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0128 | | | 1.97 Nlocal: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6704.00 ave 6704 max 6704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86452.0 ave 86452 max 86452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86452 Ave neighs/atom = 67.121118 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 = 9 26 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) = 5.329 | 5.329 | 5.329 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5276.9094 0 -5276.9094 -6034.6953 Loop time of 2.051e-06 on 1 procs for 0 steps with 1288 atoms 195.0% 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 | | 2.051e-06 | | |100.00 Nlocal: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229.00 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88880.0 ave 88880 max 88880 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 = 88880 Ave neighs/atom = 69.006211 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) = 5.329 | 5.329 | 5.329 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 -5276.9094 -5276.9094 32.702007 93.707174 4.9381211 -6034.6953 -6034.6953 217.8673 -18864.342 542.38857 2.3815743 3592.2232 Loop time of 2.488e-06 on 1 procs for 0 steps with 1288 atoms 201.0% 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 | | 2.488e-06 | | |100.00 Nlocal: 1288.00 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229.00 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88880.0 ave 88880 max 88880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177760.0 ave 177760 max 177760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177760 Ave neighs/atom = 138.01242 Neighbor list builds = 0 Dangerous builds = 0 1288 -5276.90936324046 eV 2.38157431035098 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17