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 -45.251473 0.0000000) to (15.083824 45.251473 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4364189 4.4364189 3.6583648 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -45.251473 0.0000000) to (15.083824 45.251473 3.6583648) create_atoms CPU = 0.002 seconds 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4364189 4.4364189 3.6583648 Created 206 atoms using lattice units in orthogonal box = (0.0000000 -45.251473 0.0000000) to (15.083824 45.251473 3.6583648) create_atoms CPU = 0.001 seconds 206 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 = 5 25 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 1 atoms, new total = 409 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 = 5 25 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) = 5.224 | 5.224 | 5.224 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1340.0821 0 -1340.0821 157209.09 66 0 -1632.867 0 -1632.867 4022.4392 Loop time of 1.1245 on 1 procs for 66 steps with 409 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1340.082062989 -1632.8656512418 -1632.86696920396 Force two-norm initial, final = 1060.3177 0.12319457 Force max component initial, final = 684.97476 0.039756955 Final line search alpha, max atom move = 1.0000000 0.039756955 Iterations, force evaluations = 66 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1016 | 1.1016 | 1.1016 | 0.0 | 97.96 Neigh | 0.0030237 | 0.0030237 | 0.0030237 | 0.0 | 0.27 Comm | 0.01087 | 0.01087 | 0.01087 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00904 | | | 0.80 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27822.0 ave 27822 max 27822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27822 Ave neighs/atom = 68.024450 Neighbor list builds = 1 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.224 | 5.224 | 5.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1632.867 0 -1632.867 4022.4392 4994.1455 115 0 -1634.5026 0 -1634.5026 510.56429 5002.0613 Loop time of 0.534226 on 1 procs for 49 steps with 409 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1632.86696920396 -1634.50128838645 -1634.50263752328 Force two-norm initial, final = 82.689552 3.1012901 Force max component initial, final = 77.031249 1.7737792 Final line search alpha, max atom move = 0.00065281005 0.0011579409 Iterations, force evaluations = 49 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5105 | 0.5105 | 0.5105 | 0.0 | 95.56 Neigh | 0.0031759 | 0.0031759 | 0.0031759 | 0.0 | 0.59 Comm | 0.0045931 | 0.0045931 | 0.0045931 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01596 | | | 2.99 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850.00 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28064.0 ave 28064 max 28064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28064 Ave neighs/atom = 68.616137 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 = 5 25 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1634.5026 0 -1634.5026 510.56429 Loop time of 6.375e-06 on 1 procs for 0 steps with 409 atoms 172.5% 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 | | 6.375e-06 | | |100.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850.00 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28270.0 ave 28270 max 28270 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 = 28270 Ave neighs/atom = 69.119804 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) = 5.106 | 5.106 | 5.106 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 -1634.5026 -1634.5026 14.930695 88.814706 3.772108 510.56429 510.56429 562.37947 520.37202 448.94139 2.250375 248.76194 Loop time of 6.876e-06 on 1 procs for 0 steps with 409 atoms 232.7% 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 | | 6.876e-06 | | |100.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850.00 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28270.0 ave 28270 max 28270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56540.0 ave 56540 max 56540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56540 Ave neighs/atom = 138.23961 Neighbor list builds = 0 Dangerous builds = 0 409 -1634.50263752328 eV 2.2503750343425 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02