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_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -31.0775 0) to (6.34308 31.0775 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.80585 4.14328 4.63233 Created 122 atoms create_atoms CPU = 0.0002141 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.80585 4.14328 4.63233 Created 122 atoms create_atoms CPU = 6.91414e-05 secs 122 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKjDkjD/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 11 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Deleted 8 atoms, new total = 236 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: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 11 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 242.1 | 242.1 | 242.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -23802.601 0 -23802.601 -3821.4778 31 0 -24065.886 0 -24065.886 -21763.875 Loop time of 10.6088 on 1 procs for 31 steps with 236 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -23802.6008615 -24065.8858234 -24065.8855866 Force two-norm initial, final = 288.232 6.40805 Force max component initial, final = 74.3349 0.664775 Final line search alpha, max atom move = 2.67319e-10 1.77707e-10 Iterations, force evaluations = 31 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7602 | 9.7602 | 9.7602 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051439 | 0.0051439 | 0.0051439 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.84226 | 0.84226 | 0.84226 | 0.0 | 7.94 Other | | 0.001234 | | | 0.01 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6856 ave 6856 max 6856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133220 ave 133220 max 133220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133220 Ave neighs/atom = 564.492 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 : real 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) = 242.1 | 242.1 | 242.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -24065.886 0 -24065.886 -21763.865 2739.4739 38 0 -24071.158 0 -24071.158 -5999.7684 2712.7015 Loop time of 4.63383 on 1 procs for 7 steps with 236 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -24065.8855754 -24071.1566714 -24071.1581657 Force two-norm initial, final = 1071.53 12.2493 Force max component initial, final = 824.018 8.82179 Final line search alpha, max atom move = 1.18906e-10 1.04896e-09 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3577 | 4.3577 | 4.3577 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.26902 | 0.26902 | 0.26902 | 0.0 | 5.81 Other | | 0.004977 | | | 0.11 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6846 ave 6846 max 6846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 569.055 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 11 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 242.3 | 242.3 | 242.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24071.158 0 -24071.158 -5999.7401 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6861 ave 6861 max 6861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137433 ave 137433 max 137433 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137433 Ave neighs/atom = 582.343 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 242.3 | 242.3 | 242.3 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 -1043.8242 -24071.159 6.3158513 62.154945 6.9102607 -5999.7458 -6079.2424 224.98775 -18350.108 -112.60734 2.1663405 215.7604 Loop time of 2.14577e-06 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6861 ave 6861 max 6861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137433 ave 137433 max 137433 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146568 ave 146568 max 146568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146568 Ave neighs/atom = 621.051 Neighbor list builds = 0 Dangerous builds = 0 236 -1043.82424005613 eV 2.16634054748227 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:15