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 -36.1083 0) to (25.5304 36.1083 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72786 4.90321 4.01172 Created 326 atoms create_atoms CPU = 0.000267982 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72786 4.90321 4.01172 Created 326 atoms create_atoms CPU = 0.000146151 secs 326 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhLaZZQ/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 = 5 13 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 0 atoms, new total = 652 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 = 5 13 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) = 413.1 | 413.1 | 413.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -65301.823 0 -65301.823 13436.815 43 0 -66644.449 0 -66644.449 6654.0581 Loop time of 12.9057 on 1 procs for 43 steps with 652 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -65301.8225341 -66644.3947311 -66644.4489585 Force two-norm initial, final = 1075.02 1.50364 Force max component initial, final = 164.576 0.141151 Final line search alpha, max atom move = 0.187428 0.0264557 Iterations, force evaluations = 43 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049961 | 0.0049961 | 0.0049961 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5446 | 1.5446 | 1.5446 | 0.0 | 11.97 Other | | 0.001626 | | | 0.01 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11157 ave 11157 max 11157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364004 ave 364004 max 364004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364004 Ave neighs/atom = 558.288 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 413.1 | 413.1 | 413.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -66644.448 0 -66644.448 6654.0464 7396.4854 45 0 -66644.515 0 -66644.515 6261.4986 7398.2103 Loop time of 2.50985 on 1 procs for 2 steps with 652 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -66644.4480096 -66644.5157526 -66644.5150383 Force two-norm initial, final = 1020.74 946.206 Force max component initial, final = 774.567 719.735 Final line search alpha, max atom move = 6.78217e-10 4.88136e-07 Iterations, force evaluations = 2 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2948 | 2.2948 | 2.2948 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.212 | 0.212 | 0.212 | 0.0 | 8.45 Other | | 0.002095 | | | 0.08 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10311 ave 10311 max 10311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365354 ave 365354 max 365354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365354 Ave neighs/atom = 560.359 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 = 5 13 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) = 411.7 | 411.7 | 411.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -66644.512 0 -66644.512 6261.4905 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10311 ave 10311 max 10311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365309 ave 365309 max 365309 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 = 365309 Ave neighs/atom = 560.29 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) = 411.7 | 411.7 | 411.7 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 -2889.9797 -66644.516 25.533622 72.216602 4.0121503 6261.4949 6344.4597 6759.9113 6504.5279 5768.94 2.0314489 398.88316 Loop time of 2.14577e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10311 ave 10311 max 10311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365309 ave 365309 max 365309 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402904 ave 402904 max 402904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402904 Ave neighs/atom = 617.951 Neighbor list builds = 0 Dangerous builds = 0 652 -2889.97972875719 eV 2.03144886577842 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:16