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 -55.722552 0.0000000) to (27.861276 55.722552 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8036683 4.8036683 3.6583648 Created 463 atoms using lattice units in orthogonal box = (0.0000000 -55.722552 0.0000000) to (27.861276 55.722552 3.6583648) create_atoms CPU = 0.002 seconds 463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8036683 4.8036683 3.6583648 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -55.722552 0.0000000) to (27.861276 55.722552 3.6583648) create_atoms CPU = 0.002 seconds 465 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 = 8 31 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 = 927 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 = 8 31 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) = 5.357 | 5.357 | 5.357 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3128.2005 0 -3128.2005 116672.4 296 0 -3705.7979 0 -3705.7979 -6157.8852 Loop time of 11.8937 on 1 procs for 296 steps with 927 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 = -3128.20052059509 -3705.79433070206 -3705.79792845105 Force two-norm initial, final = 1556.9136 0.18780532 Force max component initial, final = 544.95364 0.032418285 Final line search alpha, max atom move = 1.0000000 0.032418285 Iterations, force evaluations = 296 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.719 | 11.719 | 11.719 | 0.0 | 98.53 Neigh | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.18 Comm | 0.082768 | 0.082768 | 0.082768 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07058 | | | 0.59 Nlocal: 927.000 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268.00 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64257.0 ave 64257 max 64257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64257 Ave neighs/atom = 69.317152 Neighbor list builds = 3 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 : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.359 | 5.359 | 5.359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296 0 -3705.7979 0 -3705.7979 -6157.8852 11359.233 396 0 -3729.0426 0 -3729.0426 -425.66156 11241.477 Loop time of 2.4994 on 1 procs for 100 steps with 927 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 = -3705.79792845105 -3729.04102733109 -3729.04257439276 Force two-norm initial, final = 556.49978 6.3586508 Force max component initial, final = 406.41495 3.3833078 Final line search alpha, max atom move = 0.00040419286 0.0013675089 Iterations, force evaluations = 100 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4003 | 2.4003 | 2.4003 | 0.0 | 96.04 Neigh | 0.021176 | 0.021176 | 0.021176 | 0.0 | 0.85 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0604 | | | 2.42 Nlocal: 927.000 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6365.00 ave 6365 max 6365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65857.0 ave 65857 max 65857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65857 Ave neighs/atom = 71.043150 Neighbor list builds = 3 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 = 8 30 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) = 5.241 | 5.241 | 5.241 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3729.0426 0 -3729.0426 -425.66156 Loop time of 7.277e-06 on 1 procs for 0 steps with 927 atoms 192.4% 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 | | 7.277e-06 | | |100.00 Nlocal: 927.000 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380.00 ave 6380 max 6380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66060.0 ave 66060 max 66060 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 = 66060 Ave neighs/atom = 71.262136 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) = 5.241 | 5.241 | 5.241 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 -3729.0426 -3729.0426 26.887089 107.64265 3.8841431 -425.66156 -425.66156 -411.36289 -353.66099 -511.96081 2.2372218 597.81831 Loop time of 6.947e-06 on 1 procs for 0 steps with 927 atoms 302.3% 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 | | 6.947e-06 | | |100.00 Nlocal: 927.000 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380.00 ave 6380 max 6380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66060.0 ave 66060 max 66060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132120.0 ave 132120 max 132120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132120 Ave neighs/atom = 142.52427 Neighbor list builds = 0 Dangerous builds = 0 927 -3729.04257439276 eV 2.23722182971153 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15