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_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created orthogonal box = (0.0000000 -59.894304 0.0000000) to (42.349082 59.894304 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3207584 5.8102865 5.1737638 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -59.894304 0.0000000) to (42.349082 59.894304 5.1737638) create_atoms CPU = 0.003 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3207584 5.8102865 5.1737638 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -59.894304 0.0000000) to (42.349082 59.894304 5.1737638) create_atoms CPU = 0.002 seconds 1080 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 = 12 33 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 = 2128 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_731771351835_000#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 = 12 33 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) = 6.400 | 6.400 | 6.400 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8234.6274 0 -8234.6274 -1257.5516 1299 0 -8400.417 0 -8400.417 -74511.1 Loop time of 58.3388 on 1 procs for 1299 steps with 2128 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 = -8234.62736728027 -8400.40868572073 -8400.4170230928 Force two-norm initial, final = 24.762079 0.29786396 Force max component initial, final = 3.4748327 0.040530243 Final line search alpha, max atom move = 0.79256090 0.032122686 Iterations, force evaluations = 1299 2521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.716 | 57.716 | 57.716 | 0.0 | 98.93 Neigh | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.29 Comm | 0.23807 | 0.23807 | 0.23807 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2165 | | | 0.37 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108.0 ave 10108 max 10108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143634.0 ave 143634 max 143634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143634 Ave neighs/atom = 67.497180 Neighbor list builds = 23 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 : 1299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.404 | 6.404 | 6.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1299 0 -8400.417 0 -8400.417 -74511.1 26246.18 1340 0 -8460.3615 0 -8460.3615 16245.986 24631.306 Loop time of 1.04101 on 1 procs for 41 steps with 2128 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 = -8400.41702309281 -8460.36055163327 -8460.36148010862 Force two-norm initial, final = 2441.2696 8.2210261 Force max component initial, final = 1841.0521 5.4699742 Final line search alpha, max atom move = 0.00024273609 0.0013277602 Iterations, force evaluations = 41 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 97.20 Neigh | 0.007615 | 0.007615 | 0.007615 | 0.0 | 0.73 Comm | 0.0035425 | 0.0035425 | 0.0035425 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01796 | | | 1.73 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10579.0 ave 10579 max 10579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152662.0 ave 152662 max 152662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152662 Ave neighs/atom = 71.739662 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 = 12 33 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) = 6.289 | 6.289 | 6.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8460.3615 0 -8460.3615 16245.986 Loop time of 1.956e-06 on 1 procs for 0 steps with 2128 atoms 153.4% 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 | | 1.956e-06 | | |100.00 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10606.0 ave 10606 max 10606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153050.0 ave 153050 max 153050 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 = 153050 Ave neighs/atom = 71.921992 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) = 6.289 | 6.289 | 6.289 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 -8460.3615 -8460.3615 41.379995 119.78861 4.9691428 16245.986 16245.986 -347.65993 49281.064 -195.44729 2.2797584 5493.9785 Loop time of 2.272e-06 on 1 procs for 0 steps with 2128 atoms 176.1% 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 | | 2.272e-06 | | |100.00 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10606.0 ave 10606 max 10606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153050.0 ave 153050 max 153050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306100.0 ave 306100 max 306100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306100 Ave neighs/atom = 143.84398 Neighbor list builds = 0 Dangerous builds = 0 2128 -8460.36148010862 eV 2.27975837931161 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:59