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 -39.9189 0) to (9.40831 39.9189 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.27651 4.83831 4.01172 Created 134 atoms create_atoms CPU = 0.000200033 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.27651 4.83831 4.01172 Created 134 atoms create_atoms CPU = 8.41618e-05 secs 134 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuD0seK/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 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 = 264 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 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) = 297.8 | 297.8 | 297.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -26581.055 0 -26581.055 8315.1072 64 0 -27033.37 0 -27033.37 340.10412 Loop time of 9.69742 on 1 procs for 64 steps with 264 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 = -26581.0548596 -27033.3485435 -27033.3701512 Force two-norm initial, final = 575.249 2.18708 Force max component initial, final = 157.486 0.249704 Final line search alpha, max atom move = 0.207516 0.0518176 Iterations, force evaluations = 64 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7593 | 8.7593 | 8.7593 | 0.0 | 90.33 Neigh | 0.03151 | 0.03151 | 0.03151 | 0.0 | 0.32 Comm | 0.0052953 | 0.0052953 | 0.0052953 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.89993 | 0.89993 | 0.89993 | 0.0 | 9.28 Other | | 0.001384 | | | 0.01 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248 ave 8248 max 8248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154395 ave 154395 max 154395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154395 Ave neighs/atom = 584.83 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 297.8 | 297.8 | 297.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -27033.369 0 -27033.369 340.08776 3013.3603 65 0 -27033.396 0 -27033.396 53.102783 3013.8902 Loop time of 0.319433 on 1 procs for 1 steps with 264 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -27033.3690604 -27033.3690604 -27033.3959869 Force two-norm initial, final = 238.246 209.891 Force max component initial, final = 228.4 197.954 Final line search alpha, max atom move = 1.09457e-06 0.000216675 Iterations, force evaluations = 1 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29617 | 0.29617 | 0.29617 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.022794 | 0.022794 | 0.022794 | 0.0 | 7.14 Other | | 0.0002985 | | | 0.09 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269 ave 8269 max 8269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153030 ave 153030 max 153030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153030 Ave neighs/atom = 579.659 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 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) = 297.9 | 297.9 | 297.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -27033.395 0 -27033.395 53.103406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283 ave 8283 max 8283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153030 ave 153030 max 153030 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 = 153030 Ave neighs/atom = 579.659 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) = 297.9 | 297.9 | 297.9 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 -1172.279 -27033.396 9.4076155 79.837858 4.0127212 53.084448 53.787817 -1607.5071 -2795.5361 4564.4067 2.2110285 124.94079 Loop time of 2.14577e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283 ave 8283 max 8283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153030 ave 153030 max 153030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161912 ave 161912 max 161912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161912 Ave neighs/atom = 613.303 Neighbor list builds = 0 Dangerous builds = 0 264 -1172.2790002265 eV 2.21102854414971 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10