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 -39.4553 0) to (13.1506 39.4553 3.64731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05791 5.05791 3.64731 Created 158 atoms create_atoms CPU = 0.000215054 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05791 5.05791 3.64731 Created 158 atoms create_atoms CPU = 7.70092e-05 secs 158 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 = 5 30 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 = 308 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 = 5 30 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) = 4.291 | 4.291 | 4.291 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1264.1736 0 -1264.1736 -3341.276 49 0 -1271.5879 0 -1271.5879 -11990.651 Loop time of 0.564137 on 1 procs for 49 steps with 308 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1264.17358305 -1271.58665197 -1271.58785035 Force two-norm initial, final = 12.7528 0.102323 Force max component initial, final = 4.96373 0.0123657 Final line search alpha, max atom move = 1 0.0123657 Iterations, force evaluations = 49 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56174 | 0.56174 | 0.56174 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001013 | | | 0.18 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1935 ave 1935 max 1935 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: 16348 ave 16348 max 16348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16348 Ave neighs/atom = 53.0779 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.291 | 4.291 | 4.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1271.5879 0 -1271.5879 -11990.651 3784.8777 53 0 -1271.6554 0 -1271.6554 -3084.8688 3763.5708 Loop time of 0.0469351 on 1 procs for 4 steps with 308 atoms 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1271.58785035 -1271.65469006 -1271.65544731 Force two-norm initial, final = 33.9155 0.123969 Force max component initial, final = 24.3277 0.022902 Final line search alpha, max atom move = 0.000729926 1.67168e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046508 | 0.046508 | 0.046508 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003307 | | | 0.70 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1886 ave 1886 max 1886 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: 16448 ave 16448 max 16448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16448 Ave neighs/atom = 53.4026 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 = 5 30 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) = 3.922 | 3.922 | 3.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1271.6554 0 -1271.6554 -3084.8688 Loop time of 9.53674e-07 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1886 ave 1886 max 1886 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: 16448 ave 16448 max 16448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16448 Ave neighs/atom = 53.4026 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) = 3.922 | 3.922 | 3.922 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 -1271.6554 -1271.6554 13.122899 78.910617 3.6344179 -3084.8688 -3084.8688 -3.6566134 -9254.5318 3.5818958 2.3358826 33.586099 Loop time of 1.19209e-06 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1886 ave 1886 max 1886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8224 ave 8224 max 8224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16448 ave 16448 max 16448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16448 Ave neighs/atom = 53.4026 Neighbor list builds = 0 Dangerous builds = 0 308 -1271.6554473131 eV 2.33588257140266 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00