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 -33.3545 0) to (11.7916 33.3545 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85536 4.90465 4.04448 Created 138 atoms create_atoms CPU = 0.000355959 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85536 4.90465 4.04448 Created 138 atoms create_atoms CPU = 0.000211954 secs 138 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXNaUuJ/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 = 5 25 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 4 atoms, new total = 272 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 = 5 25 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) = 4.285 | 4.285 | 4.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1145.9892 0 -1145.9892 33293.648 41 0 -1175.2948 0 -1175.2948 7305.2682 Loop time of 0.461862 on 1 procs for 41 steps with 272 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 = -1145.98924516 -1175.29398005 -1175.29475449 Force two-norm initial, final = 63.4599 0.0945913 Force max component initial, final = 19.673 0.0209534 Final line search alpha, max atom move = 1 0.0209534 Iterations, force evaluations = 41 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4601 | 0.4601 | 0.4601 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007796 | | | 0.17 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2160 ave 2160 max 2160 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: 15752 ave 15752 max 15752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15752 Ave neighs/atom = 57.9118 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.285 | 4.285 | 4.285 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1175.2948 0 -1175.2948 7305.2682 3181.4027 44 0 -1175.3081 0 -1175.3081 3925.7462 3187.4403 Loop time of 0.0283079 on 1 procs for 3 steps with 272 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 = -1175.29475449 -1175.30764126 -1175.30806637 Force two-norm initial, final = 13.5575 0.116903 Force max component initial, final = 13.0986 0.0238575 Final line search alpha, max atom move = 0.000451868 1.07804e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028034 | 0.028034 | 0.028034 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002027 | | | 0.72 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 57.9412 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 = 5 25 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) = 3.917 | 3.917 | 3.917 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1175.3081 0 -1175.3081 3925.7462 Loop time of 9.53674e-07 on 1 procs for 0 steps with 272 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 | | 9.537e-07 | | |100.00 Nlocal: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 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: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 57.9412 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) = 3.917 | 3.917 | 3.917 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 -1175.3081 -1175.3081 11.816208 66.708963 4.0437076 3925.7462 3925.7462 0.55017273 11774.656 2.0325419 2.2597825 173.2722 Loop time of 1.90735e-06 on 1 procs for 0 steps with 272 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: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2180 ave 2180 max 2180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7880 ave 7880 max 7880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15760 ave 15760 max 15760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15760 Ave neighs/atom = 57.9412 Neighbor list builds = 0 Dangerous builds = 0 272 -1175.30806637085 eV 2.2597825268871 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00