LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -45.1183 0) to (15.0382 45.1183 3.64731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.42301 4.42301 3.64731 Created 206 atoms create_atoms CPU = 0.000174999 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.42301 4.42301 3.64731 Created 206 atoms create_atoms CPU = 5.10216e-05 secs 206 atoms in group lower Displacing atoms ... 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 34 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 9 atoms, new total = 403 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 34 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) = 4.32 | 4.32 | 4.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1649.4666 0 -1649.4666 1234.4935 80 0 -1663.3994 0 -1663.3994 -12122.839 Loop time of 1.26603 on 1 procs for 80 steps with 403 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1649.46659903 -1663.39786249 -1663.39941538 Force two-norm initial, final = 27.5653 0.212728 Force max component initial, final = 11.6225 0.051655 Final line search alpha, max atom move = 1 0.051655 Iterations, force evaluations = 80 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2598 | 1.2598 | 1.2598 | 0.0 | 99.51 Neigh | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Comm | 0.0032332 | 0.0032332 | 0.0032332 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002106 | | | 0.17 Nlocal: 403 ave 403 max 403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 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: 21570 ave 21570 max 21570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21570 Ave neighs/atom = 53.5236 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.32 | 4.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -1663.3994 0 -1663.3994 -12122.839 4949.398 85 0 -1663.4893 0 -1663.4893 -3339.6911 4922.3204 Loop time of 0.0698581 on 1 procs for 5 steps with 403 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1663.39941538 -1663.48775597 -1663.48929799 Force two-norm initial, final = 43.0592 0.285413 Force max component initial, final = 34.4716 0.0718465 Final line search alpha, max atom move = 0.000328554 2.36054e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06925 | 0.06925 | 0.06925 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000468 | | | 0.67 Nlocal: 403 ave 403 max 403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 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: 21592 ave 21592 max 21592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21592 Ave neighs/atom = 53.5782 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 34 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) = 3.951 | 3.951 | 3.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1663.4893 0 -1663.4893 -3339.6911 Loop time of 9.53674e-07 on 1 procs for 0 steps with 403 atoms 0.0% 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: 403 ave 403 max 403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 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: 21592 ave 21592 max 21592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21592 Ave neighs/atom = 53.5782 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) = 3.951 | 3.951 | 3.951 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 -1663.4893 -1663.4893 14.972713 90.236696 3.6432268 -3339.6911 -3339.6911 2.6103443 -10012.138 -9.5451801 2.262495 90.74801 Loop time of 2.14577e-06 on 1 procs for 0 steps with 403 atoms 0.0% 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: 403 ave 403 max 403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10796 ave 10796 max 10796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21592 ave 21592 max 21592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21592 Ave neighs/atom = 53.5782 Neighbor list builds = 0 Dangerous builds = 0 403 -1663.48929798726 eV 2.2624949513118 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01