LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 19 Mar 2020 # Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created orthogonal box = (0 -29.7236 0) to (21.0157 29.7236 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67016 3.85269 4.04448 Created 218 atoms create_atoms CPU = 0.000349998 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67016 3.85269 4.04448 Created 218 atoms create_atoms CPU = 0.000196934 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSoEFTD/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 22 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 428 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.312 | 4.312 | 4.312 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1828.6951 0 -1828.6951 9859.5504 26 0 -1847.1647 0 -1847.1647 -3321.4735 Loop time of 0.696728 on 1 procs for 26 steps with 428 atoms 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1828.69510668 -1847.16319343 -1847.16471526 Force two-norm initial, final = 31.156 0.11109 Force max component initial, final = 8.91528 0.0227521 Final line search alpha, max atom move = 1 0.0227521 Iterations, force evaluations = 26 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69546 | 0.69546 | 0.69546 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006189 | | | 0.09 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2265 ave 2265 max 2265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24596 ave 24596 max 24596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24596 Ave neighs/atom = 57.4673 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.312 | 4.312 | 4.312 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -1847.1647 0 -1847.1647 -3321.4735 5052.869 29 0 -1847.1897 0 -1847.1897 1614.8848 5038.3661 Loop time of 0.113285 on 1 procs for 3 steps with 428 atoms 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1847.16471526 -1847.18964402 -1847.18965802 Force two-norm initial, final = 24.4244 0.197217 Force max component initial, final = 17.9774 0.0744062 Final line search alpha, max atom move = 0.00369798 0.000275153 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1129 | 0.1129 | 0.1129 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002968 | | | 0.26 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2265 ave 2265 max 2265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24696 ave 24696 max 24696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24696 Ave neighs/atom = 57.7009 Neighbor list builds = 0 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 3.944 | 3.944 | 3.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1847.1897 0 -1847.1897 1614.8848 Loop time of 1.90735e-06 on 1 procs for 0 steps with 428 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2265 ave 2265 max 2265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24704 ave 24704 max 24704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24704 Ave neighs/atom = 57.7196 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) = 3.944 | 3.944 | 3.944 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 -1847.1897 -1847.1897 20.988233 59.447167 4.0381523 1614.8848 1614.8848 -23.629865 4853.6005 14.683719 2.2996203 423.0171 Loop time of 2.14577e-06 on 1 procs for 0 steps with 428 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2265 ave 2265 max 2265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12352 ave 12352 max 12352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24704 ave 24704 max 24704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24704 Ave neighs/atom = 57.7196 Neighbor list builds = 0 Dangerous builds = 0 428 -1847.18965801995 eV 2.29962025350855 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00