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 -41.389673 0.0000000) to (6.3364737 41.389673 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3364737 5.1737091 5.9740847 Created 192 atoms using lattice units in orthogonal box = (0.0000000 -41.389673 0.0000000) to (6.3364737 41.389673 8.9611270) create_atoms CPU = 0.001 seconds 192 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3364737 5.1737091 5.9740847 Created 198 atoms using lattice units in orthogonal box = (0.0000000 -41.389673 0.0000000) to (6.3364737 41.389673 8.9611270) create_atoms CPU = 0.000 seconds 198 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 = 2 23 3 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 5 atoms, new total = 385 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 = 2 23 3 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) = 5.270 | 5.270 | 5.270 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1360.9327 0 -1360.9327 88144.99 590 0 -1553.3968 0 -1553.3968 -58159.429 Loop time of 5.10797 on 1 procs for 590 steps with 385 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1360.93274749412 -1553.39557529743 -1553.39683928194 Force two-norm initial, final = 965.28211 0.17468688 Force max component initial, final = 682.37692 0.065229270 Final line search alpha, max atom move = 1.0000000 0.065229270 Iterations, force evaluations = 590 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0352 | 5.0352 | 5.0352 | 0.0 | 98.58 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 0.22 Comm | 0.036255 | 0.036255 | 0.036255 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02529 | | | 0.50 Nlocal: 385.000 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3540.00 ave 3540 max 3540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26662.0 ave 26662 max 26662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26662 Ave neighs/atom = 69.251948 Neighbor list builds = 7 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 : 590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.270 | 5.270 | 5.270 Mbytes Step Temp E_pair E_mol TotEng Press Volume 590 0 -1553.3968 0 -1553.3968 -58159.429 4700.3723 626 0 -1557.8292 0 -1557.8292 540.51796 4496.7794 Loop time of 0.189155 on 1 procs for 36 steps with 385 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 = -1553.39683928194 -1557.82852170574 -1557.82924596059 Force two-norm initial, final = 301.18303 3.0839867 Force max component initial, final = 207.23614 1.6448714 Final line search alpha, max atom move = 0.00080532543 0.0013246567 Iterations, force evaluations = 36 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17941 | 0.17941 | 0.17941 | 0.0 | 94.85 Neigh | 0.0032369 | 0.0032369 | 0.0032369 | 0.0 | 1.71 Comm | 0.0013071 | 0.0013071 | 0.0013071 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005205 | | | 2.75 Nlocal: 385.000 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3580.00 ave 3580 max 3580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919.0 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 72.516883 Neighbor list builds = 2 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 = 2 23 3 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) = 5.151 | 5.151 | 5.151 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1557.8292 0 -1557.8292 540.51796 Loop time of 2.358e-06 on 1 procs for 0 steps with 385 atoms 169.6% 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 | | 2.358e-06 | | |100.00 Nlocal: 385.000 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583.00 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949.0 ave 27949 max 27949 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 = 27949 Ave neighs/atom = 72.594805 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) = 5.151 | 5.151 | 5.151 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 -1557.8292 -1557.8292 6.3331542 80.512588 8.8189673 540.51796 540.51796 503.49385 541.29912 576.7609 2.1523638 1246.0492 Loop time of 2.503e-06 on 1 procs for 0 steps with 385 atoms 159.8% 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 | | 2.503e-06 | | |100.00 Nlocal: 385.000 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583.00 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949.0 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55898.0 ave 55898 max 55898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55898 Ave neighs/atom = 145.18961 Neighbor list builds = 0 Dangerous builds = 0 385 -1557.82924596059 eV 2.15236384447742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07