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 -48.4766 0) to (24.2369 48.4766 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.65213 3.65213 2.83671 Created 293 atoms create_atoms CPU = 0.000172138 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.65213 3.65213 2.83671 Created 293 atoms create_atoms CPU = 6.41346e-05 secs 293 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXx9vDTO/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 17 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 6 atoms, new total = 580 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 17 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) = 466.3 | 466.3 | 466.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59041.79 0 -59041.79 -1498.9407 16 0 -59357.966 0 -59357.966 -8691.6891 Loop time of 29.2584 on 1 procs for 16 steps with 580 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 = -59041.7904271 -59357.9545076 -59357.9662403 Force two-norm initial, final = 429.6 13.8417 Force max component initial, final = 118.831 2.88131 Final line search alpha, max atom move = 2.53076e-10 7.2919e-10 Iterations, force evaluations = 16 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.475 | 26.475 | 26.475 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011589 | 0.011589 | 0.011589 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7694 | 2.7694 | 2.7694 | 0.0 | 9.47 Other | | 0.002446 | | | 0.01 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13112 ave 13112 max 13112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328672 ave 328672 max 328672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328672 Ave neighs/atom = 566.676 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 466.3 | 466.3 | 466.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -59357.966 0 -59357.966 -8691.6876 6665.8347 21 0 -59362.679 0 -59362.679 -872.45769 6634.7353 Loop time of 1.50875 on 1 procs for 5 steps with 580 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -59357.9656321 -59362.6637591 -59362.679451 Force two-norm initial, final = 1373.91 37.4335 Force max component initial, final = 1252.62 27.6179 Final line search alpha, max atom move = 8.61379e-06 0.000237895 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4068 | 1.4068 | 1.4068 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.10011 | 0.10011 | 0.10011 | 0.0 | 6.63 Other | | 0.001287 | | | 0.09 Nlocal: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13096 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330850 ave 330850 max 330850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330850 Ave neighs/atom = 570.431 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 17 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) = 466.5 | 466.5 | 466.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59362.678 0 -59362.678 -872.45325 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13108 ave 13108 max 13108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335229 ave 335229 max 335229 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 = 335229 Ave neighs/atom = 577.981 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) = 466.5 | 466.5 | 466.5 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 -2574.2094 -59362.68 24.231864 96.953225 2.8240639 -872.46142 -884.02154 -218.8171 -2145.3248 -287.92275 2.1089555 240.69105 Loop time of 9.53674e-07 on 1 procs for 0 steps with 580 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: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13108 ave 13108 max 13108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335229 ave 335229 max 335229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358658 ave 358658 max 358658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358658 Ave neighs/atom = 618.376 Neighbor list builds = 0 Dangerous builds = 0 580 -2574.20942415342 eV 2.10895553177985 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:32