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 -31.7183 0) to (15.5373 31.7183 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.14328 3.80585 4.63233 Created 306 atoms create_atoms CPU = 0.000246048 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.14328 3.80585 4.63233 Created 306 atoms create_atoms CPU = 9.29832e-05 secs 306 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8WLPBJ/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 = 3 11 2 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 24 atoms, new total = 588 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 = 3 11 2 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) = 315.1 | 315.1 | 315.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59665.193 0 -59665.193 -5326.8252 15 0 -59949.82 0 -59949.82 -19733.411 Loop time of 27.8006 on 1 procs for 15 steps with 588 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -59665.1930576 -59949.8194459 -59949.8196071 Force two-norm initial, final = 232.404 12.8672 Force max component initial, final = 35.2772 1.21467 Final line search alpha, max atom move = 1.11589e-08 1.35543e-08 Iterations, force evaluations = 15 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.935 | 24.935 | 24.935 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094953 | 0.0094953 | 0.0094953 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8533 | 2.8533 | 2.8533 | 0.0 | 10.26 Other | | 0.002671 | | | 0.01 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708 ave 8708 max 8708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306995 ave 306995 max 306995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306995 Ave neighs/atom = 522.1 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 315.9 | 315.9 | 315.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -59949.819 0 -59949.819 -19733.398 6848.672 22 0 -59960.857 0 -59960.857 -5805.9876 6789.9758 Loop time of 8.62614 on 1 procs for 7 steps with 588 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -59949.818921 -59960.8587265 -59960.857161 Force two-norm initial, final = 2346.37 98.4896 Force max component initial, final = 1982.91 96.7846 Final line search alpha, max atom move = 4.96816e-12 4.80842e-10 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9137 | 7.9137 | 7.9137 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027282 | 0.0027282 | 0.0027282 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.70248 | 0.70248 | 0.70248 | 0.0 | 8.14 Other | | 0.007205 | | | 0.08 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708 ave 8708 max 8708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309865 ave 309865 max 309865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309865 Ave neighs/atom = 526.981 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 = 3 11 2 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) = 316.2 | 316.2 | 316.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59960.858 0 -59960.858 -5805.9817 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708 ave 8708 max 8708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315660 ave 315660 max 315660 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 = 315660 Ave neighs/atom = 536.837 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) = 316.2 | 316.2 | 316.2 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 -2600.1487 -59960.855 15.444094 63.436508 6.9305312 -5805.9828 -5882.912 -96.166044 -18540.366 987.79597 2.3735349 423.22339 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708 ave 8708 max 8708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315660 ave 315660 max 315660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361920 ave 361920 max 361920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361920 Ave neighs/atom = 615.51 Neighbor list builds = 0 Dangerous builds = 0 588 -2600.14873793144 eV 2.37353490025994 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:37