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 -46.567040 0.0000000) to (10.975094 46.567040 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0972746 5.1737091 5.1737091 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -46.567040 0.0000000) to (10.975094 46.567040 5.1737091) create_atoms CPU = 0.001 seconds 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0972746 5.1737091 5.1737091 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -46.567040 0.0000000) to (10.975094 46.567040 5.1737091) create_atoms CPU = 0.001 seconds 218 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 = 4 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 10 atoms, new total = 426 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 = 4 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) = 5.260 | 5.260 | 5.260 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1684.6708 0 -1684.6708 1368.6752 364 0 -1710.4093 0 -1710.4093 -64803.636 Loop time of 6.09614 on 1 procs for 364 steps with 426 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 = -1684.67082700249 -1710.4077946895 -1710.40930217042 Force two-norm initial, final = 22.136444 0.095365105 Force max component initial, final = 10.259451 0.010408177 Final line search alpha, max atom move = 1.0000000 0.010408177 Iterations, force evaluations = 364 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0138 | 6.0138 | 6.0138 | 0.0 | 98.65 Neigh | 0.011545 | 0.011545 | 0.011545 | 0.0 | 0.19 Comm | 0.04276 | 0.04276 | 0.04276 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02801 | | | 0.46 Nlocal: 426.000 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3991.00 ave 3991 max 3991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28860.0 ave 28860 max 28860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28860 Ave neighs/atom = 67.746479 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 : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.261 | 5.261 | 5.261 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364 0 -1710.4093 0 -1710.4093 -64803.636 5288.3343 399 0 -1717.5697 0 -1717.5697 -266.32892 5012.6231 Loop time of 0.363868 on 1 procs for 35 steps with 426 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 = -1710.40930217043 -1717.56808609307 -1717.56970001885 Force two-norm initial, final = 344.54793 2.9764164 Force max component initial, final = 258.11395 1.5627859 Final line search alpha, max atom move = 0.00029774891 0.00046531778 Iterations, force evaluations = 35 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35139 | 0.35139 | 0.35139 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023555 | 0.0023555 | 0.0023555 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01013 | | | 2.78 Nlocal: 426.000 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3993.00 ave 3993 max 3993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28864.0 ave 28864 max 28864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28864 Ave neighs/atom = 67.755869 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 = 3 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1717.5697 0 -1717.5697 -266.32892 Loop time of 3.174e-06 on 1 procs for 0 steps with 426 atoms 157.5% 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 | | 3.174e-06 | | |100.00 Nlocal: 426.000 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114.00 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30318.0 ave 30318 max 30318 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 = 30318 Ave neighs/atom = 71.169014 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) = 5.143 | 5.143 | 5.143 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 -1717.5697 -1717.5697 10.74742 93.13408 5.0078604 -266.32892 -266.32892 489.1485 -1693.884 405.74877 2.3081815 1236.5917 Loop time of 2.992e-06 on 1 procs for 0 steps with 426 atoms 167.1% 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 | | 2.992e-06 | | |100.00 Nlocal: 426.000 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114.00 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30318.0 ave 30318 max 30318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60636.0 ave 60636 max 60636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60636 Ave neighs/atom = 142.33803 Neighbor list builds = 0 Dangerous builds = 0 426 -1717.56970001885 eV 2.30818154338256 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07