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 -43.5632 0) to (21.7802 43.5632 2.85988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7552 3.7552 2.85988 Created 233 atoms create_atoms CPU = 0.000258923 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7552 3.7552 2.85988 Created 233 atoms create_atoms CPU = 0.00011301 secs 233 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJPRm9y/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 32 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 6 atoms, new total = 460 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 32 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) = 4.326 | 4.326 | 4.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1974.1867 0 -1974.1867 2355.4595 53 0 -1989.1016 0 -1989.1016 -8584.6045 Loop time of 1.49818 on 1 procs for 53 steps with 460 atoms 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.18665963 -1989.09977474 -1989.10156058 Force two-norm initial, final = 28.8185 0.146418 Force max component initial, final = 7.46446 0.0298722 Final line search alpha, max atom move = 1 0.0298722 Iterations, force evaluations = 53 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 99.70 Neigh | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.07 Comm | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00133 | | | 0.09 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377 ave 3377 max 3377 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: 26516 ave 26516 max 26516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26516 Ave neighs/atom = 57.6435 Neighbor list builds = 1 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.326 | 4.326 | 4.326 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1989.1016 0 -1989.1016 -8584.6045 5426.9897 60 0 -1989.2332 0 -1989.2332 1267.7664 5395.492 Loop time of 0.105841 on 1 procs for 7 steps with 460 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 = -1989.10156058 -1989.23298835 -1989.2331868 Force two-norm initial, final = 51.6099 0.391654 Force max component initial, final = 44.2339 0.322045 Final line search alpha, max atom move = 0.000469333 0.000151146 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10514 | 0.10514 | 0.10514 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005541 | | | 0.52 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 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: 26522 ave 26522 max 26522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26522 Ave neighs/atom = 57.6565 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 32 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) = 3.956 | 3.956 | 3.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1989.2332 0 -1989.2332 1267.7664 Loop time of 1.90735e-06 on 1 procs for 0 steps with 460 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357 ave 3357 max 3357 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: 26528 ave 26528 max 26528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26528 Ave neighs/atom = 57.6696 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) = 3.956 | 3.956 | 3.956 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 -1989.2332 -1989.2332 21.785086 87.126446 2.8426394 1267.7664 1267.7664 95.651772 3734.4843 -26.836984 2.2868666 248.60678 Loop time of 2.14577e-06 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13264 ave 13264 max 13264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26528 ave 26528 max 26528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26528 Ave neighs/atom = 57.6696 Neighbor list builds = 0 Dangerous builds = 0 460 -1989.23318680213 eV 2.28686663336716 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01