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 -52.8279 0) to (26.4122 52.8279 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48508 4.48508 3.62799 Created 426 atoms create_atoms CPU = 0.000202179 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48508 4.48508 3.62799 Created 426 atoms create_atoms CPU = 8.2016e-05 secs 426 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1LkByE/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 18 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 16 atoms, new total = 836 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 18 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) = 590.1 | 590.1 | 590.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -82329.844 0 -82329.844 -1751.2223 27 0 -82744.481 0 -82744.481 -18963.109 Loop time of 29.6693 on 1 procs for 27 steps with 836 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -82329.8444392 -82744.4838499 -82744.4809308 Force two-norm initial, final = 233.791 24.8972 Force max component initial, final = 45.9914 2.68127 Final line search alpha, max atom move = 1.11017e-11 2.97666e-11 Iterations, force evaluations = 27 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.757 | 26.757 | 26.757 | 0.0 | 90.18 Neigh | 0.083751 | 0.083751 | 0.083751 | 0.0 | 0.28 Comm | 0.0092211 | 0.0092211 | 0.0092211 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8168 | 2.8168 | 2.8168 | 0.0 | 9.49 Other | | 0.002429 | | | 0.01 Nlocal: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13858 ave 13858 max 13858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 456396 ave 456396 max 456396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456396 Ave neighs/atom = 545.928 Neighbor list builds = 1 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 590.1 | 590.1 | 590.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -82744.483 0 -82744.483 -18963.116 10124.263 236 0 -84511.916 0 -84511.916 49172.809 9155.8336 Loop time of 66.5084 on 1 procs for 209 steps with 836 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -82744.4825557 -84511.9114453 -84511.9155003 Force two-norm initial, final = 3301.68 369.834 Force max component initial, final = 2540.18 341.996 Final line search alpha, max atom move = 7.15871e-09 2.44825e-06 Iterations, force evaluations = 209 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.938 | 61.938 | 61.938 | 0.0 | 93.13 Neigh | 0.27802 | 0.27802 | 0.27802 | 0.0 | 0.42 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2201 | 4.2201 | 4.2201 | 0.0 | 6.35 Other | | 0.05157 | | | 0.08 Nlocal: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15936 ave 15936 max 15936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 502740 ave 502740 max 502740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502740 Ave neighs/atom = 601.364 Neighbor list builds = 3 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 18 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) = 602.7 | 602.7 | 602.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -84511.91 0 -84511.91 49172.807 Loop time of 9.53674e-07 on 1 procs for 0 steps with 836 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: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15902 ave 15902 max 15902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 502853 ave 502853 max 502853 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 = 502853 Ave neighs/atom = 601.499 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) = 602.7 | 602.7 | 602.7 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 -3664.7831 -84511.908 29.543339 105.65588 2.9332201 49172.794 49824.334 -564.21516 147939.04 2098.1784 1.9247314 460.43138 Loop time of 1.90735e-06 on 1 procs for 0 steps with 836 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 | | 1.907e-06 | | |100.00 Nlocal: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15902 ave 15902 max 15902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 502853 ave 502853 max 502853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541660 ave 541660 max 541660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541660 Ave neighs/atom = 647.919 Neighbor list builds = 0 Dangerous builds = 0 836 -3664.78314978675 eV 1.92473136376077 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:38