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 -32.5942 0) to (23.0456 32.5942 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.49175 4.44428 4.01172 Created 266 atoms create_atoms CPU = 0.000196934 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.49175 4.44428 4.01172 Created 266 atoms create_atoms CPU = 8.79765e-05 secs 266 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8LAPHh/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 = 4 11 1 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 2 atoms, new total = 530 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 = 4 11 1 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) = 335.3 | 335.3 | 335.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -53160.358 0 -53160.358 11249.896 26 0 -54129.611 0 -54129.611 5137.689 Loop time of 5.42971 on 1 procs for 26 steps with 530 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -53160.3579734 -54129.5671584 -54129.6109798 Force two-norm initial, final = 926.124 6.15142 Force max component initial, final = 252.191 0.807384 Final line search alpha, max atom move = 0.0836914 0.0675711 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7525 | 4.7525 | 4.7525 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.67434 | 0.67434 | 0.67434 | 0.0 | 12.42 Other | | 0.000726 | | | 0.01 Nlocal: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296716 ave 296716 max 296716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296716 Ave neighs/atom = 559.842 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 336.1 | 336.1 | 336.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -54129.61 0 -54129.61 5137.7008 6026.8169 27 0 -54129.616 0 -54129.616 5089.0574 6026.9915 Loop time of 0.947912 on 1 procs for 1 steps with 530 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 = -54129.6097105 -54129.6097105 -54129.6155381 Force two-norm initial, final = 621.277 613.933 Force max component initial, final = 472.344 466.713 Final line search alpha, max atom move = 3.30797e-08 1.54387e-05 Iterations, force evaluations = 1 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86515 | 0.86515 | 0.86515 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.081641 | 0.081641 | 0.081641 | 0.0 | 8.61 Other | | 0.0007696 | | | 0.08 Nlocal: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298931 ave 298931 max 298931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298931 Ave neighs/atom = 564.021 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 = 4 11 1 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) = 336.2 | 336.2 | 336.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -54129.611 0 -54129.611 5089.0743 Loop time of 9.53674e-07 on 1 procs for 0 steps with 530 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: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298923 ave 298923 max 298923 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 = 298923 Ave neighs/atom = 564.006 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) = 336.2 | 336.2 | 336.2 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 -2347.2821 -54129.612 23.045874 65.188379 4.0117809 5089.0558 5156.4858 4597.4799 5491.7971 5380.1803 2.1124309 365.21786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 530 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: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298923 ave 298923 max 298923 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328248 ave 328248 max 328248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328248 Ave neighs/atom = 619.336 Neighbor list builds = 0 Dangerous builds = 0 530 -2347.28212376518 eV 2.11243094339189 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07