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 -57.145485 0.0000000) to (28.572742 57.145485 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1524617 5.1524617 3.6583648 Created 488 atoms using lattice units in orthogonal box = (0.0000000 -57.145485 0.0000000) to (28.572742 57.145485 3.6583648) create_atoms CPU = 0.003 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1524617 5.1524617 3.6583648 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -57.145485 0.0000000) to (28.572742 57.145485 3.6583648) create_atoms CPU = 0.002 seconds 490 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 32 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 0 atoms, new total = 978 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 32 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) = 5.379 | 5.379 | 5.379 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3728.7736 0 -3728.7736 53786.564 405 0 -3918.8163 0 -3918.8163 -7438.247 Loop time of 17.7979 on 1 procs for 405 steps with 978 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 = -3728.77356487892 -3918.81286184134 -3918.81625685867 Force two-norm initial, final = 487.40385 0.17466818 Force max component initial, final = 205.40479 0.019651361 Final line search alpha, max atom move = 1.0000000 0.019651361 Iterations, force evaluations = 405 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.514 | 17.514 | 17.514 | 0.0 | 98.41 Neigh | 0.045461 | 0.045461 | 0.045461 | 0.0 | 0.26 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1043 | | | 0.59 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292.00 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68911.0 ave 68911 max 68911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68911 Ave neighs/atom = 70.461145 Neighbor list builds = 6 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 : 405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.380 | 5.380 | 5.380 Mbytes Step Temp E_pair E_mol TotEng Press Volume 405 0 -3918.8163 0 -3918.8163 -7438.247 11946.78 471 0 -3944.7466 0 -3944.7466 -484.11324 11870.895 Loop time of 1.5237 on 1 procs for 66 steps with 978 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 = -3918.81625685867 -3944.74455846516 -3944.74664770404 Force two-norm initial, final = 622.17300 7.4182027 Force max component initial, final = 441.59008 3.8309886 Final line search alpha, max atom move = 0.00027588466 0.0010569110 Iterations, force evaluations = 66 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 94.65 Neigh | 0.030851 | 0.030851 | 0.030851 | 0.0 | 2.02 Comm | 0.011776 | 0.011776 | 0.011776 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03896 | | | 2.56 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452.00 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70020.0 ave 70020 max 70020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70020 Ave neighs/atom = 71.595092 Neighbor list builds = 4 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) = 5.261 | 5.261 | 5.261 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3944.7466 0 -3944.7466 -484.11324 Loop time of 6.194e-06 on 1 procs for 0 steps with 978 atoms 193.7% 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 | | 6.194e-06 | | |100.00 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477.00 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69876.0 ave 69876 max 69876 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 = 69876 Ave neighs/atom = 71.447853 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) = 5.261 | 5.261 | 5.261 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 -3944.7466 -3944.7466 27.940855 109.19987 3.8906453 -484.11324 -484.11324 -505.62149 -462.65381 -484.06443 2.247637 271.85044 Loop time of 7.067e-06 on 1 procs for 0 steps with 978 atoms 254.7% 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 | | 7.067e-06 | | |100.00 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477.00 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69876.0 ave 69876 max 69876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139752.0 ave 139752 max 139752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139752 Ave neighs/atom = 142.89571 Neighbor list builds = 0 Dangerous builds = 0 978 -3944.74664770404 eV 2.24763699009264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20