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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_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 -67.456913 0.0000000) to (33.728457 67.456913 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1584699 5.1584699 3.6583648 Created 680 atoms using lattice units in orthogonal box = (0.0000000 -67.456913 0.0000000) to (33.728457 67.456913 3.6583648) create_atoms CPU = 0.003 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1584699 5.1584699 3.6583648 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -67.456913 0.0000000) to (33.728457 67.456913 3.6583648) create_atoms CPU = 0.002 seconds 682 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 37 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 = 1362 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_237089298463_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 37 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) = 5.471 | 5.471 | 5.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5172.8314 0 -5172.8314 59434.616 297 0 -5457.2361 0 -5457.2361 -8674.16 Loop time of 18.2035 on 1 procs for 297 steps with 1362 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 = -5172.83144531424 -5457.23140609238 -5457.23611854783 Force two-norm initial, final = 513.44540 0.22301044 Force max component initial, final = 110.27612 0.054223932 Final line search alpha, max atom move = 1.0000000 0.054223932 Iterations, force evaluations = 297 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.938 | 17.938 | 17.938 | 0.0 | 98.54 Neigh | 0.041039 | 0.041039 | 0.041039 | 0.0 | 0.23 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09752 | | | 0.54 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483.00 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95118.0 ave 95118 max 95118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95118 Ave neighs/atom = 69.837004 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.471 | 5.471 | 5.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297 0 -5457.2361 0 -5457.2361 -8674.16 16647.152 367 0 -5494.7447 0 -5494.7447 -123.10038 16479.666 Loop time of 2.52542 on 1 procs for 70 steps with 1362 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 = -5457.23611854783 -5494.7409237528 -5494.74473122576 Force two-norm initial, final = 879.75804 6.1546549 Force max component initial, final = 616.65165 3.9196503 Final line search alpha, max atom move = 0.00019661350 0.00077065618 Iterations, force evaluations = 70 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.38 | 2.38 | 2.38 | 0.0 | 94.24 Neigh | 0.06032 | 0.06032 | 0.06032 | 0.0 | 2.39 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0658 | | | 2.61 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9638.00 ave 9638 max 9638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97182.0 ave 97182 max 97182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97182 Ave neighs/atom = 71.352423 Neighbor list builds = 5 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 36 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) = 5.352 | 5.352 | 5.352 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5494.7447 0 -5494.7447 -123.10038 Loop time of 6.685e-06 on 1 procs for 0 steps with 1362 atoms 179.5% 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 | | 6.685e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9638.00 ave 9638 max 9638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97174.0 ave 97174 max 97174 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 = 97174 Ave neighs/atom = 71.346549 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) = 5.352 | 5.352 | 5.352 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 -5494.7447 -5494.7447 32.595414 129.84386 3.8937717 -123.10038 -123.10038 98.885586 -62.59157 -405.59515 2.2338717 377.30897 Loop time of 7.087e-06 on 1 procs for 0 steps with 1362 atoms 282.2% 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 | | 7.087e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9638.00 ave 9638 max 9638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97174.0 ave 97174 max 97174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194348.0 ave 194348 max 194348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194348 Ave neighs/atom = 142.69310 Neighbor list builds = 0 Dangerous builds = 0 1362 -5494.74473122576 eV 2.23387173367404 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22