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 = 3.61227 3.61227 3.61227 Created orthogonal box = (0 -40.8718 0) to (17.6964 40.8718 6.25663) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89881 5.10852 6.25663 Created 396 atoms create_atoms CPU = 0.000333071 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89881 5.10852 6.25663 Created 396 atoms create_atoms CPU = 0.000190973 secs 396 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcwUYuV/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 = 7 30 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 19 atoms, new total = 773 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 = 7 30 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) = 4.381 | 4.381 | 4.381 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3160.3276 0 -3160.3276 53901.182 406 0 -3310.8161 0 -3310.8161 6712.4271 Loop time of 11.0808 on 1 procs for 406 steps with 773 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 = -3160.32761883 -3310.81351005 -3310.81608922 Force two-norm initial, final = 95.3803 0.159678 Force max component initial, final = 13.4769 0.0545223 Final line search alpha, max atom move = 1 0.0545223 Iterations, force evaluations = 406 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 99.68 Neigh | 0.009908 | 0.009908 | 0.009908 | 0.0 | 0.09 Comm | 0.011761 | 0.011761 | 0.011761 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0135 | | | 0.12 Nlocal: 773 ave 773 max 773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 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: 45562 ave 45562 max 45562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45562 Ave neighs/atom = 58.9418 Neighbor list builds = 7 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 : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.381 | 4.381 | 4.381 Mbytes Step Temp E_pair E_mol TotEng Press Volume 406 0 -3310.8161 0 -3310.8161 6712.4271 9050.6524 418 0 -3311.7233 0 -3311.7233 -2294.2843 9094.1286 Loop time of 0.190907 on 1 procs for 12 steps with 773 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 = -3310.81608922 -3311.72310233 -3311.72332318 Force two-norm initial, final = 150.151 1.10235 Force max component initial, final = 147.16 0.620143 Final line search alpha, max atom move = 0.000744069 0.000461429 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18984 | 0.18984 | 0.18984 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008748 | | | 0.46 Nlocal: 773 ave 773 max 773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 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: 45298 ave 45298 max 45298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45298 Ave neighs/atom = 58.6003 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 = 7 30 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) = 4.013 | 4.013 | 4.013 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3311.7233 0 -3311.7233 -2294.2843 Loop time of 2.14577e-06 on 1 procs for 0 steps with 773 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 773 ave 773 max 773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 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: 45088 ave 45088 max 45088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45088 Ave neighs/atom = 58.3286 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) = 4.013 | 4.013 | 4.013 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 -3311.7233 -3311.7233 17.58505 81.743543 6.3265076 -2294.2843 -2294.2843 -1.9982467 -6770.3796 -110.47513 2.2633385 2220.2611 Loop time of 1.19209e-06 on 1 procs for 0 steps with 773 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 773 ave 773 max 773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22544 ave 22544 max 22544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45088 ave 45088 max 45088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45088 Ave neighs/atom = 58.3286 Neighbor list builds = 0 Dangerous builds = 0 773 -3311.7233231831 eV 2.26333847934709 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11