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 -39.3197 0) to (10.7007 39.3197 7.00524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58601 4.36854 4.67016 Created 253 atoms create_atoms CPU = 0.00027895 secs 253 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58601 4.36854 4.67016 Created 254 atoms create_atoms CPU = 0.000160933 secs 254 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSSfL8m/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 = 4 29 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 7 atoms, new total = 500 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 = 4 29 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) = 4.33 | 4.33 | 4.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2148.0257 0 -2148.0257 3349.8825 23 0 -2161.798 0 -2161.798 -6418.1491 Loop time of 0.431804 on 1 procs for 23 steps with 500 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 = -2148.02568192 -2161.79588501 -2161.79796333 Force two-norm initial, final = 27.3848 0.150121 Force max component initial, final = 7.29757 0.0285736 Final line search alpha, max atom move = 1 0.0285736 Iterations, force evaluations = 23 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43065 | 0.43065 | 0.43065 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006084 | | | 0.14 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 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: 28760 ave 28760 max 28760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28760 Ave neighs/atom = 57.52 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.33 | 4.33 | 4.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -2161.798 0 -2161.798 -6418.1491 5894.8754 26 0 -2161.8399 0 -2161.8399 -607.59795 5874.9356 Loop time of 0.050972 on 1 procs for 3 steps with 500 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 = -2161.79796333 -2161.83984381 -2161.83985758 Force two-norm initial, final = 34.9982 0.406168 Force max component initial, final = 25.111 0.317548 Final line search alpha, max atom move = 0.0121505 0.00385837 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050643 | 0.050643 | 0.050643 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000267 | | | 0.52 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 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: 28840 ave 28840 max 28840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28840 Ave neighs/atom = 57.68 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 = 4 29 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) = 3.962 | 3.962 | 3.962 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2161.8399 0 -2161.8399 -607.59795 Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 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: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 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: 28840 ave 28840 max 28840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28840 Ave neighs/atom = 57.68 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) = 3.962 | 3.962 | 3.962 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 -2161.8399 -2161.8399 10.683332 78.639363 6.9928851 -607.59795 -607.59795 -45.383744 -1863.857 86.446889 2.2531976 349.69114 Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 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: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532 ave 2532 max 2532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28840 ave 28840 max 28840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28840 Ave neighs/atom = 57.68 Neighbor list builds = 0 Dangerous builds = 0 500 -2161.83985758428 eV 2.25319762585426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00