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 -45.0403 0) to (27.5797 45.0403 7.00524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44833 4.35846 4.67016 Created 747 atoms create_atoms CPU = 0.00047493 secs 747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44833 4.35846 4.67016 Created 746 atoms create_atoms CPU = 0.000375986 secs 746 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2GDEEf/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 = 11 33 3 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 = 1487 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 = 11 33 3 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) = 4.51 | 4.51 | 4.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6255.4028 0 -6255.4028 35858.848 92 0 -6436.613 0 -6436.613 4079.0193 Loop time of 4.87409 on 1 procs for 92 steps with 1487 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 = -6255.40277841 -6436.60702116 -6436.61298048 Force two-norm initial, final = 190.622 0.285754 Force max component initial, final = 26.3872 0.0610073 Final line search alpha, max atom move = 1 0.0610073 Iterations, force evaluations = 92 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8629 | 4.8629 | 4.8629 | 0.0 | 99.77 Neigh | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.05 Comm | 0.0039058 | 0.0039058 | 0.0039058 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004773 | | | 0.10 Nlocal: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4687 ave 4687 max 4687 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: 86062 ave 86062 max 86062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86062 Ave neighs/atom = 57.8763 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -6436.613 0 -6436.613 4079.0193 17403.757 93 0 -6436.614 0 -6436.614 3820.6614 17406.379 Loop time of 0.0759618 on 1 procs for 1 steps with 1487 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 = -6436.61298048 -6436.61298048 -6436.61395981 Force two-norm initial, final = 6.90138 2.06256 Force max component initial, final = 6.34778 1.86944 Final line search alpha, max atom move = 0.000157535 0.000294502 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075689 | 0.075689 | 0.075689 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002098 | | | 0.28 Nlocal: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4603 ave 4603 max 4603 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: 86036 ave 86036 max 86036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86036 Ave neighs/atom = 57.8588 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 = 11 33 3 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) = 4.14 | 4.14 | 4.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6436.614 0 -6436.614 3820.6614 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1487 atoms 314.6% 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: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4602 ave 4602 max 4602 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: 86032 ave 86032 max 86032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86032 Ave neighs/atom = 57.8561 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) = 4.14 | 4.14 | 4.14 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 -6436.614 -6436.614 27.586883 90.080526 7.0044639 3820.6614 3820.6614 -75.81848 11709.857 -172.05385 2.2261723 917.05065 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1487 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: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4602 ave 4602 max 4602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43016 ave 43016 max 43016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86032 ave 86032 max 86032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86032 Ave neighs/atom = 57.8561 Neighbor list builds = 0 Dangerous builds = 0 1487 -6436.61395981336 eV 2.22617231321842 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05