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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -46.1804 0) to (10.884 46.1804 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04665 5.13075 5.13075 Created 218 atoms create_atoms CPU = 0.00020504 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04665 5.13075 5.13075 Created 218 atoms create_atoms CPU = 8.2016e-05 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXahV1qf/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 = 2 16 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 = 424 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 = 2 16 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) = 376.4 | 376.4 | 376.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -41709.29 0 -41709.29 -1993.7063 148 0 -42369.491 0 -42369.491 -73324.42 Loop time of 45.2501 on 1 procs for 148 steps with 424 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 = -41709.2897762 -42369.4488423 -42369.4906943 Force two-norm initial, final = 161.941 5.7826 Force max component initial, final = 44.368 0.561032 Final line search alpha, max atom move = 0.038433 0.0215621 Iterations, force evaluations = 148 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.135 | 41.135 | 41.135 | 0.0 | 90.91 Neigh | 0.17253 | 0.17253 | 0.17253 | 0.0 | 0.38 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9194 | 3.9194 | 3.9194 | 0.0 | 8.66 Other | | 0.004877 | | | 0.01 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232820 ave 232820 max 232820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232820 Ave neighs/atom = 549.104 Neighbor list builds = 3 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 377.2 | 377.2 | 377.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148 0 -42369.489 0 -42369.489 -73324.433 5157.6944 188 0 -42660.308 0 -42660.308 15841.986 4808.8065 Loop time of 7.72618 on 1 procs for 40 steps with 424 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -42369.4892946 -42660.3014242 -42660.3083571 Force two-norm initial, final = 10918.9 88.1208 Force max component initial, final = 8239.1 30.3864 Final line search alpha, max atom move = 1.06005e-06 3.22112e-05 Iterations, force evaluations = 40 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2556 | 7.2556 | 7.2556 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027924 | 0.0027924 | 0.0027924 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.46079 | 0.46079 | 0.46079 | 0.0 | 5.96 Other | | 0.00699 | | | 0.09 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9454 ave 9454 max 9454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232612 ave 232612 max 232612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232612 Ave neighs/atom = 548.613 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 = 2 16 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) = 379.9 | 379.9 | 379.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -42660.304 0 -42660.304 15841.988 Loop time of 9.53674e-07 on 1 procs for 0 steps with 424 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: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9924 ave 9924 max 9924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248172 ave 248172 max 248172 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 = 248172 Ave neighs/atom = 585.311 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) = 379.9 | 379.9 | 379.9 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 -1849.926 -42660.306 10.45932 92.360768 4.9779016 15841.97 16051.876 94.478663 47635.214 425.93527 2.1634955 560.14853 Loop time of 9.53674e-07 on 1 procs for 0 steps with 424 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: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9924 ave 9924 max 9924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248172 ave 248172 max 248172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267948 ave 267948 max 267948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267948 Ave neighs/atom = 631.953 Neighbor list builds = 0 Dangerous builds = 0 424 -1849.92595598454 eV 2.1634955418165 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:54