LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -43.2104 0) to (21.6038 43.2104 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.72479 3.72479 2.83671 Created 234 atoms create_atoms CPU = 0.000362873 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.72479 3.72479 2.83671 Created 234 atoms create_atoms CPU = 0.000169039 secs 234 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXURSdWS/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 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 8 atoms, new total = 460 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 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) = 402 | 402 | 402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46997.785 0 -46997.785 -4853.7916 33 0 -47245.263 0 -47245.263 -12250.151 Loop time of 11.8589 on 1 procs for 33 steps with 460 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -46997.7847765 -47245.2240654 -47245.2632576 Force two-norm initial, final = 315.439 2.96876 Force max component initial, final = 64.2532 0.430397 Final line search alpha, max atom move = 0.152011 0.0654251 Iterations, force evaluations = 33 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.792 | 10.792 | 10.792 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055153 | 0.0055153 | 0.0055153 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0602 | 1.0602 | 1.0602 | 0.0 | 8.94 Other | | 0.001532 | | | 0.01 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11301 ave 11301 max 11301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261055 ave 261055 max 261055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261055 Ave neighs/atom = 567.511 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 402 | 402 | 402 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -47245.263 0 -47245.263 -12250.151 5296.1804 40 0 -47249.463 0 -47249.463 -1365.1158 5261.6926 Loop time of 1.71031 on 1 procs for 7 steps with 460 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 = -47245.2632576 -47249.46003 -47249.4632226 Force two-norm initial, final = 1477.81 11.6328 Force max component initial, final = 1333.56 10.5473 Final line search alpha, max atom move = 2.52405e-05 0.00026622 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6055 | 1.6055 | 1.6055 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.10249 | 0.10249 | 0.10249 | 0.0 | 5.99 Other | | 0.00162 | | | 0.09 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11298 ave 11298 max 11298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262442 ave 262442 max 262442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262442 Ave neighs/atom = 570.526 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 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) = 403 | 403 | 403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -47249.463 0 -47249.463 -1365.1158 Loop time of 2.14577e-06 on 1 procs for 0 steps with 460 atoms 186.4% 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11345 ave 11345 max 11345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266958 ave 266958 max 266958 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 = 266958 Ave neighs/atom = 580.343 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) = 403 | 403 | 403 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 -2048.9306 -47249.463 21.591712 86.420729 2.8198141 -1365.1158 -1383.2036 33.651813 -4044.8219 -138.44054 2.1611679 242.3868 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 atoms 314.6% 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11345 ave 11345 max 11345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266958 ave 266958 max 266958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284812 ave 284812 max 284812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284812 Ave neighs/atom = 619.157 Neighbor list builds = 0 Dangerous builds = 0 460 -2048.93063243076 eV 2.16116788756382 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:14