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 -44.207848 0.0000000) to (54.138855 44.207848 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1913970 5.4498316 5.9740847 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -44.207848 0.0000000) to (54.138855 44.207848 8.9611270) create_atoms CPU = 0.002 seconds 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1913970 5.4498316 5.9740847 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -44.207848 0.0000000) to (54.138855 44.207848 8.9611270) create_atoms CPU = 0.002 seconds 1757 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 = 15 25 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 59 atoms, new total = 3455 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 = 15 25 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) = 7.289 | 7.289 | 7.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13674.532 0 -13674.532 286.18522 455 0 -13910.251 0 -13910.251 -55566.645 Loop time of 37.5649 on 1 procs for 455 steps with 3455 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 = -13674.5320193247 -13910.2384811262 -13910.2511494517 Force two-norm initial, final = 52.024391 0.36287535 Force max component initial, final = 5.4895487 0.033025070 Final line search alpha, max atom move = 0.96910207 0.032004664 Iterations, force evaluations = 455 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.185 | 37.185 | 37.185 | 0.0 | 98.99 Neigh | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.41 Comm | 0.093485 | 0.093485 | 0.093485 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1326 | | | 0.35 Nlocal: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9972.00 ave 9972 max 9972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235852.0 ave 235852 max 235852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235852 Ave neighs/atom = 68.263965 Neighbor list builds = 11 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 : 455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.291 | 7.291 | 7.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 455 0 -13910.251 0 -13910.251 -55566.645 42894.447 486 0 -13937.932 0 -13937.932 -12624.225 41539.437 Loop time of 2.54625 on 1 procs for 31 steps with 3455 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 = -13910.2511494517 -13937.9238141072 -13937.9315613236 Force two-norm initial, final = 1985.6606 34.929034 Force max component initial, final = 1819.8522 27.693637 Final line search alpha, max atom move = 0.0011778120 0.032617898 Iterations, force evaluations = 31 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4783 | 2.4783 | 2.4783 | 0.0 | 97.33 Neigh | 0.025645 | 0.025645 | 0.025645 | 0.0 | 1.01 Comm | 0.0058596 | 0.0058596 | 0.0058596 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03646 | | | 1.43 Nlocal: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10060.0 ave 10060 max 10060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240475.0 ave 240475 max 240475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240475 Ave neighs/atom = 69.602026 Neighbor list builds = 1 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 = 15 25 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) = 7.173 | 7.173 | 7.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13937.932 0 -13937.932 -12624.225 Loop time of 3.309e-06 on 1 procs for 0 steps with 3455 atoms 181.3% 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 | | 3.309e-06 | | |100.00 Nlocal: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10028.0 ave 10028 max 10028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242113.0 ave 242113 max 242113 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 = 242113 Ave neighs/atom = 70.076122 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) = 7.173 | 7.173 | 7.173 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 -13937.932 -13937.932 52.520065 88.415696 8.9455279 -12624.225 -12624.225 1036.2056 -39695.835 786.95405 2.2847213 7301.6015 Loop time of 4.529e-06 on 1 procs for 0 steps with 3455 atoms 176.6% 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 | | 4.529e-06 | | |100.00 Nlocal: 3455.00 ave 3455 max 3455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10028.0 ave 10028 max 10028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242113.0 ave 242113 max 242113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484226.0 ave 484226 max 484226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484226 Ave neighs/atom = 140.15224 Neighbor list builds = 0 Dangerous builds = 0 3455 -13937.9315613236 eV 2.28472127889664 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41