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 -30.538 0) to (21.5916 30.538 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1668 4.82134 4.04448 Created 230 atoms create_atoms CPU = 0.00029397 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1668 4.82134 4.04448 Created 230 atoms create_atoms CPU = 0.000174046 secs 230 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXDDCbAL/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 23 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 = 452 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 23 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) = 4.317 | 4.317 | 4.317 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1922.0978 0 -1922.0978 13799.453 40 0 -1951.3562 0 -1951.3562 -6425.963 Loop time of 0.689791 on 1 procs for 40 steps with 452 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 = -1922.09779851 -1951.35464947 -1951.35616515 Force two-norm initial, final = 41.3883 0.146363 Force max component initial, final = 10.955 0.0341805 Final line search alpha, max atom move = 1 0.0341805 Iterations, force evaluations = 40 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68726 | 0.68726 | 0.68726 | 0.0 | 99.63 Neigh | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Comm | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009098 | | | 0.13 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2348 ave 2348 max 2348 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: 26052 ave 26052 max 26052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26052 Ave neighs/atom = 57.6372 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.317 | 4.317 | 4.317 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1951.3562 0 -1951.3562 -6425.963 5333.5703 45 0 -1951.4068 0 -1951.4068 -1806.0241 5319.0888 Loop time of 0.0756631 on 1 procs for 5 steps with 452 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 = -1951.35616515 -1951.40661887 -1951.40675405 Force two-norm initial, final = 29.006 0.208873 Force max component initial, final = 28.4335 0.0377075 Final line search alpha, max atom move = 0.000543413 2.04908e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07522 | 0.07522 | 0.07522 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00034 | | | 0.45 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2356 ave 2356 max 2356 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: 26060 ave 26060 max 26060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26060 Ave neighs/atom = 57.6549 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 23 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) = 3.949 | 3.949 | 3.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1951.4068 0 -1951.4068 -1806.0241 Loop time of 1.90735e-06 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2356 ave 2356 max 2356 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: 26068 ave 26068 max 26068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26068 Ave neighs/atom = 57.6726 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) = 3.949 | 3.949 | 3.949 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 -1951.4068 -1951.4068 21.509955 61.076001 4.0488076 -1806.0241 -1806.0241 5.7355152 -5424.792 0.98426043 2.2320838 425.24016 Loop time of 1.90735e-06 on 1 procs for 0 steps with 452 atoms 104.9% 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2356 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13034 ave 13034 max 13034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26068 ave 26068 max 26068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26068 Ave neighs/atom = 57.6726 Neighbor list builds = 0 Dangerous builds = 0 452 -1951.40675405311 eV 2.23208380723669 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00