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 -46.4704 0) to (9.48514 46.4704 7.00524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31143 4.22432 4.67016 Created 266 atoms create_atoms CPU = 0.00028491 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31143 4.22432 4.67016 Created 266 atoms create_atoms CPU = 0.000184059 secs 266 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgxYW9X/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 35 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 8 atoms, new total = 524 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 35 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) = 4.341 | 4.341 | 4.341 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2239.1102 0 -2239.1102 9102.1346 31 0 -2267.4885 0 -2267.4885 -10153.686 Loop time of 0.496713 on 1 procs for 31 steps with 524 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 = -2239.11018818 -2267.48636905 -2267.48850349 Force two-norm initial, final = 65.6707 0.156232 Force max component initial, final = 17.4861 0.0198683 Final line search alpha, max atom move = 1 0.0198683 Iterations, force evaluations = 31 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49404 | 0.49404 | 0.49404 | 0.0 | 99.46 Neigh | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.18 Comm | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009401 | | | 0.19 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 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: 30264 ave 30264 max 30264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30264 Ave neighs/atom = 57.7557 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.341 | 4.341 | 4.341 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -2267.4885 0 -2267.4885 -10153.686 6175.5147 38 0 -2267.6836 0 -2267.6836 -2030.2473 6146.9378 Loop time of 0.079885 on 1 procs for 7 steps with 524 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 = -2267.48850349 -2267.68209991 -2267.68356704 Force two-norm initial, final = 62.7949 0.950326 Force max component initial, final = 62.2749 0.711253 Final line search alpha, max atom move = 0.000276802 0.000196876 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079322 | 0.079322 | 0.079322 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004661 | | | 0.58 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2614 ave 2614 max 2614 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: 30308 ave 30308 max 30308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30308 Ave neighs/atom = 57.8397 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 35 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) = 3.972 | 3.972 | 3.972 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2267.6836 0 -2267.6836 -2030.2473 Loop time of 1.90735e-06 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 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: 30340 ave 30340 max 30340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30340 Ave neighs/atom = 57.9008 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) = 3.972 | 3.972 | 3.972 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 -2267.6836 -2267.6836 9.4245143 92.940753 7.0176815 -2030.2473 -2030.2473 -184.20053 -5757.049 -149.49221 2.2866723 433.20404 Loop time of 1.90735e-06 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15170 ave 15170 max 15170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30340 ave 30340 max 30340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30340 Ave neighs/atom = 57.9008 Neighbor list builds = 0 Dangerous builds = 0 524 -2267.68356704246 eV 2.28667233825259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00