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 -42.8363 0) to (30.2878 42.8363 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78229 4.13305 4.01172 Created 458 atoms create_atoms CPU = 0.00030899 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78229 4.13305 4.01172 Created 458 atoms create_atoms CPU = 0.000176191 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2qZS0e/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 = 6 15 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 12 atoms, new total = 904 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 = 6 15 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) = 459.6 | 459.6 | 459.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -91639.541 0 -91639.541 -1271.8305 37 0 -92425.749 0 -92425.749 -9102.8239 Loop time of 30.2646 on 1 procs for 37 steps with 904 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -91639.5409742 -92425.747952 -92425.7494106 Force two-norm initial, final = 790.526 14.4234 Force max component initial, final = 224.106 1.08261 Final line search alpha, max atom move = 3.35192e-11 3.62882e-11 Iterations, force evaluations = 37 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.759 | 26.759 | 26.759 | 0.0 | 88.42 Neigh | 0.05805 | 0.05805 | 0.05805 | 0.0 | 0.19 Comm | 0.011064 | 0.011064 | 0.011064 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4335 | 3.4335 | 3.4335 | 0.0 | 11.34 Other | | 0.003197 | | | 0.01 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12593 ave 12593 max 12593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 498417 ave 498417 max 498417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498417 Ave neighs/atom = 551.346 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 : real Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 460.5 | 460.5 | 460.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -92425.747 0 -92425.747 -9102.8133 10409.74 41 0 -92430.207 0 -92430.207 -2574.2539 10368.886 Loop time of 10.5998 on 1 procs for 4 steps with 904 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 = -92425.7471719 -92430.2016285 -92430.2069066 Force two-norm initial, final = 1660.43 35.1818 Force max component initial, final = 1293.77 30.6317 Final line search alpha, max atom move = 3.36915e-11 1.03203e-09 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7486 | 9.7486 | 9.7486 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034671 | 0.0034671 | 0.0034671 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.83917 | 0.83917 | 0.83917 | 0.0 | 7.92 Other | | 0.008593 | | | 0.08 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12558 ave 12558 max 12558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 497370 ave 497370 max 497370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497370 Ave neighs/atom = 550.188 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 = 6 15 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) = 460.6 | 460.6 | 460.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -92430.206 0 -92430.206 -2574.2404 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12576 ave 12576 max 12576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499335 ave 499335 max 499335 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 = 499335 Ave neighs/atom = 552.362 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) = 460.6 | 460.6 | 460.6 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 -4008.153 -92430.206 30.238178 85.672532 4.0025324 -2574.2477 -2608.3564 204.93174 -7967.2989 -62.702144 2.1276938 608.29327 Loop time of 1.19209e-06 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12576 ave 12576 max 12576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499335 ave 499335 max 499335 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553160 ave 553160 max 553160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553160 Ave neighs/atom = 611.903 Neighbor list builds = 0 Dangerous builds = 0 904 -4008.15303867462 eV 2.12769380186058 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:42