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 -57.616253 0.0000000) to (35.280365 57.616253 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6903815 5.5754124 5.9741478 Created 1492 atoms using lattice units in orthogonal box = (0.0000000 -57.616253 0.0000000) to (35.280365 57.616253 8.9612217) create_atoms CPU = 0.002 seconds 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6903815 5.5754124 5.9741478 Created 1492 atoms using lattice units in orthogonal box = (0.0000000 -57.616253 0.0000000) to (35.280365 57.616253 8.9612217) create_atoms CPU = 0.002 seconds 1492 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 32 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 46 atoms, new total = 2938 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 = 10 32 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) = 6.490 | 6.490 | 6.490 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11340.9 0 -11340.9 -738.86028 942 0 -11549.936 0 -11549.936 -69540.481 Loop time of 61.4212 on 1 procs for 942 steps with 2938 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 = -11340.9001146331 -11549.9261685368 -11549.9360030672 Force two-norm initial, final = 40.126038 0.28131602 Force max component initial, final = 7.4009872 0.018939556 Final line search alpha, max atom move = 0.99066438 0.018762744 Iterations, force evaluations = 942 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.814 | 60.814 | 60.814 | 0.0 | 99.01 Neigh | 0.23586 | 0.23586 | 0.23586 | 0.0 | 0.38 Comm | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2089 | | | 0.34 Nlocal: 2938.00 ave 2938 max 2938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9300.00 ave 9300 max 9300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202326.0 ave 202326 max 202326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202326 Ave neighs/atom = 68.865214 Neighbor list builds = 20 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 : 942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.255 | 7.255 | 7.255 Mbytes Step Temp E_pair E_mol TotEng Press Volume 942 0 -11549.936 0 -11549.936 -69540.481 36431.353 994 0 -11610.399 0 -11610.399 -19472.154 35301.848 Loop time of 1.82936 on 1 procs for 52 steps with 2938 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 = -11549.9360030673 -11610.3925632256 -11610.3987416243 Force two-norm initial, final = 2521.5760 7.4265397 Force max component initial, final = 2506.3977 2.4063139 Final line search alpha, max atom move = 7.8005432e-05 0.00018770556 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7877 | 1.7877 | 1.7877 | 0.0 | 97.72 Neigh | 0.011157 | 0.011157 | 0.011157 | 0.0 | 0.61 Comm | 0.0042726 | 0.0042726 | 0.0042726 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02622 | | | 1.43 Nlocal: 2938.00 ave 2938 max 2938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378.00 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205680.0 ave 205680 max 205680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205680 Ave neighs/atom = 70.006807 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 = 10 32 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) = 7.136 | 7.136 | 7.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11610.399 0 -11610.399 -19472.154 Loop time of 2.343e-06 on 1 procs for 0 steps with 2938 atoms 170.7% 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 | | 2.343e-06 | | |100.00 Nlocal: 2938.00 ave 2938 max 2938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320.00 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207502.0 ave 207502 max 207502 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 = 207502 Ave neighs/atom = 70.626957 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) = 7.136 | 7.136 | 7.136 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 -11610.399 -11610.399 33.534446 115.23251 9.1354783 -19472.154 -19472.154 73.967717 -58379.095 -111.33438 2.2589665 4935.3463 Loop time of 2.328e-06 on 1 procs for 0 steps with 2938 atoms 214.8% 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 | | 2.328e-06 | | |100.00 Nlocal: 2938.00 ave 2938 max 2938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320.00 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207502.0 ave 207502 max 207502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415004.0 ave 415004 max 415004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415004 Ave neighs/atom = 141.25391 Neighbor list builds = 0 Dangerous builds = 0 2938 -11610.3987416243 eV 2.25896649577657 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03