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 -58.5032 0) to (29.2498 58.5032 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04997 4.04997 3.62799 Created 522 atoms create_atoms CPU = 0.000298023 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04997 4.04997 3.62799 Created 522 atoms create_atoms CPU = 0.000139952 secs 522 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNaEx7g/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 20 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 8 atoms, new total = 1036 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 20 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) = 746.5 | 746.5 | 746.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -102342.95 0 -102342.95 2100.7054 243 0 -103596.84 0 -103596.84 -55260.575 Loop time of 155.41 on 1 procs for 243 steps with 1036 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 = -102342.945113 -103596.737364 -103596.837237 Force two-norm initial, final = 430.997 5.56855 Force max component initial, final = 87.2523 0.513024 Final line search alpha, max atom move = 0.0945618 0.0485125 Iterations, force evaluations = 243 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.28 | 139.28 | 139.28 | 0.0 | 89.62 Neigh | 0.70966 | 0.70966 | 0.70966 | 0.0 | 0.46 Comm | 0.049499 | 0.049499 | 0.049499 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 15.358 | 15.358 | 15.358 | 0.0 | 9.88 Other | | 0.01415 | | | 0.01 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17068 ave 17068 max 17068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568002 ave 568002 max 568002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568002 Ave neighs/atom = 548.264 Neighbor list builds = 6 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 : 243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 747.4 | 747.4 | 747.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243 0 -103596.83 0 -103596.83 -55260.562 12416.466 347 0 -104658.8 0 -104658.8 -18246.781 12077.838 Loop time of 38.4132 on 1 procs for 104 steps with 1036 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 = -103596.834868 -104658.792811 -104658.796128 Force two-norm initial, final = 18609.4 634.104 Force max component initial, final = 18291.9 523.276 Final line search alpha, max atom move = 1.11012e-09 5.80897e-07 Iterations, force evaluations = 104 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.492 | 35.492 | 35.492 | 0.0 | 92.40 Neigh | 0.19749 | 0.19749 | 0.19749 | 0.0 | 0.51 Comm | 0.011784 | 0.011784 | 0.011784 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6804 | 2.6804 | 2.6804 | 0.0 | 6.98 Other | | 0.03158 | | | 0.08 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15841 ave 15841 max 15841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 579562 ave 579562 max 579562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579562 Ave neighs/atom = 559.423 Neighbor list builds = 2 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 20 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) = 744.7 | 744.7 | 744.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -104658.79 0 -104658.79 -18246.764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15925 ave 15925 max 15925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 579535 ave 579535 max 579535 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 = 579535 Ave neighs/atom = 559.397 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) = 744.7 | 744.7 | 744.7 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 -4538.4348 -104658.79 26.401783 117.00637 3.9097272 -18246.778 -18488.547 1730.3933 -60439.899 3243.863 2.0355902 309.39336 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1036 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 | | 2.146e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15925 ave 15925 max 15925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 579535 ave 579535 max 579535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 638898 ave 638898 max 638898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638898 Ave neighs/atom = 616.697 Neighbor list builds = 0 Dangerous builds = 0 1036 -4538.4347993746 eV 2.03559019183037 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:16