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 -39.0783 0) to (19.5373 39.0783 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7159 4.7159 3.62799 Created 233 atoms create_atoms CPU = 0.000211954 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7159 4.7159 3.62799 Created 233 atoms create_atoms CPU = 8.10623e-05 secs 233 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZvdo3k/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 = 4 14 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 4 atoms, new total = 462 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 = 4 14 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) = 406.2 | 406.2 | 406.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -45261.76 0 -45261.76 4768.1319 88 0 -45897.574 0 -45897.574 -45846.649 Loop time of 37.815 on 1 procs for 88 steps with 462 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -45261.7597386 -45897.5735399 -45897.5744504 Force two-norm initial, final = 390.913 7.20459 Force max component initial, final = 121.629 0.850153 Final line search alpha, max atom move = 1.83393e-10 1.55912e-10 Iterations, force evaluations = 88 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.33 | 34.33 | 34.33 | 0.0 | 90.78 Neigh | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.27 Comm | 0.013805 | 0.013805 | 0.013805 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3671 | 3.3671 | 3.3671 | 0.0 | 8.90 Other | | 0.003673 | | | 0.01 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9640 ave 9640 max 9640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255561 ave 255561 max 255561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255561 Ave neighs/atom = 553.162 Neighbor list builds = 2 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 406.2 | 406.2 | 406.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -45897.574 0 -45897.574 -45846.638 5539.825 197 0 -46280.737 0 -46280.737 -30203.71 5447.658 Loop time of 20.7806 on 1 procs for 109 steps with 462 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -45897.5740493 -46280.7347048 -46280.7367233 Force two-norm initial, final = 6185.56 147.599 Force max component initial, final = 6101.56 103.409 Final line search alpha, max atom move = 7.46221e-08 7.71662e-06 Iterations, force evaluations = 109 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.421 | 19.421 | 19.421 | 0.0 | 93.46 Neigh | 0.057079 | 0.057079 | 0.057079 | 0.0 | 0.27 Comm | 0.0071366 | 0.0071366 | 0.0071366 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2776 | 1.2776 | 1.2776 | 0.0 | 6.15 Other | | 0.01822 | | | 0.09 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9951 ave 9951 max 9951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260088 ave 260088 max 260088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260088 Ave neighs/atom = 562.961 Neighbor list builds = 1 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 14 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) = 408 | 408 | 408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46280.734 0 -46280.734 -30203.67 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10165 ave 10165 max 10165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260747 ave 260747 max 260747 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 = 260747 Ave neighs/atom = 564.387 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) = 408 | 408 | 408 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 -2006.9227 -46280.738 17.941589 78.156522 3.8849346 -30203.686 -30603.885 32.159949 -93256.069 1412.2555 2.1450157 459.03964 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10165 ave 10165 max 10165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260747 ave 260747 max 260747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283318 ave 283318 max 283318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283318 Ave neighs/atom = 613.242 Neighbor list builds = 0 Dangerous builds = 0 462 -2006.92274830152 eV 2.14501569480458 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:59