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 -32.3587 0) to (14.0105 32.3587 4.95345) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67016 4.04448 4.95345 Created 204 atoms create_atoms CPU = 0.000235796 secs 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67016 4.04448 4.95345 Created 204 atoms create_atoms CPU = 0.000102997 secs 204 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXX5lhpO/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 = 6 24 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 24 atoms, new total = 384 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 = 6 24 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 -1665.9563 0 -1665.9563 -61.826562 7 0 -1667.1449 0 -1667.1449 1611.9131 Loop time of 0.105645 on 1 procs for 7 steps with 384 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 = -1665.95629955 -1667.14365658 -1667.14488845 Force two-norm initial, final = 3.45577 0.105376 Force max component initial, final = 0.488881 0.0086146 Final line search alpha, max atom move = 1 0.0086146 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10535 | 0.10535 | 0.10535 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000138 | | | 0.13 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2080 ave 2080 max 2080 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: 22208 ave 22208 max 22208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22208 Ave neighs/atom = 57.8333 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 : 7 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 7 0 -1667.1449 0 -1667.1449 1611.9131 4491.4039 9 0 -1667.1479 0 -1667.1479 820.37623 4493.4838 Loop time of 0.0530581 on 1 procs for 2 steps with 384 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 = -1667.14488845 -1667.14771233 -1667.1478969 Force two-norm initial, final = 6.44509 0.101934 Force max component initial, final = 6.27198 0.00853402 Final line search alpha, max atom move = 0.000503645 4.29812e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052797 | 0.052797 | 0.052797 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002058 | | | 0.39 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2080 ave 2080 max 2080 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: 22208 ave 22208 max 22208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22208 Ave neighs/atom = 57.8333 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 = 6 24 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) = 3.948 | 3.948 | 3.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1667.1479 0 -1667.1479 820.37623 Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2080 ave 2080 max 2080 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: 22208 ave 22208 max 22208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22208 Ave neighs/atom = 57.8333 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) = 3.948 | 3.948 | 3.948 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 -1667.1479 -1667.1479 14.022606 64.717371 4.9514635 820.37623 820.37623 -2.5139659 2464.0419 -0.39923306 2.4394791 143.87134 Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2080 ave 2080 max 2080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11104 ave 11104 max 11104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22208 ave 22208 max 22208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22208 Ave neighs/atom = 57.8333 Neighbor list builds = 0 Dangerous builds = 0 384 -1667.1478969026 eV 2.43947906227922 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00