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 -55.5578 0) to (27.7771 55.5578 3.64731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78915 4.78915 3.64731 Created 466 atoms create_atoms CPU = 0.000274897 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78915 4.78915 3.64731 Created 466 atoms create_atoms CPU = 0.000135899 secs 466 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 = 11 42 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 8 atoms, new total = 924 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 = 11 42 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) = 4.429 | 4.429 | 4.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3791.5964 0 -3791.5964 8067.1908 31 0 -3817.675 0 -3817.675 -254.67065 Loop time of 0.785775 on 1 procs for 31 steps with 924 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3791.59636641 -3817.67121453 -3817.67497704 Force two-norm initial, final = 39.5383 0.241679 Force max component initial, final = 11.1077 0.0516776 Final line search alpha, max atom move = 1 0.0516776 Iterations, force evaluations = 31 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78323 | 0.78323 | 0.78323 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001167 | | | 0.15 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3967 ave 3967 max 3967 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: 49616 ave 49616 max 49616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49616 Ave neighs/atom = 53.697 Neighbor list builds = 0 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3817.675 0 -3817.675 -254.67065 11257.283 34 0 -3817.6954 0 -3817.6954 -646.40903 11260.068 Loop time of 0.113361 on 1 procs for 3 steps with 924 atoms 105.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3817.67497704 -3817.69533981 -3817.6953606 Force two-norm initial, final = 15.5978 0.291049 Force max component initial, final = 11.85 0.0634276 Final line search alpha, max atom move = 0.00135586 8.59988e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11266 | 0.11266 | 0.11266 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005429 | | | 0.48 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3973 ave 3973 max 3973 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: 49520 ave 49520 max 49520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49520 Ave neighs/atom = 53.5931 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 = 11 42 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) = 4.06 | 4.06 | 4.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3817.6954 0 -3817.6954 -646.40903 Loop time of 1.19209e-06 on 1 procs for 0 steps with 924 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 | | 1.192e-06 | | |100.00 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3973 ave 3973 max 3973 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: 49512 ave 49512 max 49512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49512 Ave neighs/atom = 53.5844 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) = 4.06 | 4.06 | 4.06 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 -3817.6954 -3817.6954 27.729462 111.11556 3.6544726 -646.40903 -646.40903 -8.2686494 -1921.9157 -9.0427375 2.2987481 170.12888 Loop time of 1.90735e-06 on 1 procs for 0 steps with 924 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 | | 1.907e-06 | | |100.00 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3973 ave 3973 max 3973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49512 ave 49512 max 49512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49512 Ave neighs/atom = 53.5844 Neighbor list builds = 0 Dangerous builds = 0 924 -3817.69536059764 eV 2.29874805371196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00