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 -65.7093 0) to (23.2305 65.7093 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23256 5.60902 5.13075 Created 658 atoms create_atoms CPU = 0.000431061 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23256 5.60902 5.13075 Created 658 atoms create_atoms CPU = 0.000261068 secs 658 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXV3GkCH/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 22 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 = 1300 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 22 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) = 701.6 | 701.6 | 701.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -128603.96 0 -128603.96 -840.3552 324 0 -131311.29 0 -131311.29 -74934.062 Loop time of 182.965 on 1 procs for 324 steps with 1300 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128603.955772 -131311.170873 -131311.293859 Force two-norm initial, final = 337.268 7.16296 Force max component initial, final = 80.5051 0.606606 Final line search alpha, max atom move = 0.0748877 0.0454273 Iterations, force evaluations = 324 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.56 | 161.56 | 161.56 | 0.0 | 88.30 Neigh | 1.1361 | 1.1361 | 1.1361 | 0.0 | 0.62 Comm | 0.066404 | 0.066404 | 0.066404 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 20.184 | 20.184 | 20.184 | 0.0 | 11.03 Other | | 0.02099 | | | 0.01 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16349 ave 16349 max 16349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 682672 ave 682672 max 682672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682672 Ave neighs/atom = 525.132 Neighbor list builds = 12 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 : 324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 702.4 | 702.4 | 702.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 324 0 -131311.29 0 -131311.29 -74934.055 15663.743 367 0 -132357.06 0 -132357.06 27805.661 14600.018 Loop time of 17.7796 on 1 procs for 43 steps with 1300 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -131311.293298 -132357.057622 -132357.056188 Force two-norm initial, final = 39518 656.263 Force max component initial, final = 28408.8 549.813 Final line search alpha, max atom move = 2.79842e-08 1.53861e-05 Iterations, force evaluations = 43 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.357 | 16.357 | 16.357 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052071 | 0.0052071 | 0.0052071 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4045 | 1.4045 | 1.4045 | 0.0 | 7.90 Other | | 0.01333 | | | 0.07 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16345 ave 16345 max 16345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 682653 ave 682653 max 682653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682653 Ave neighs/atom = 525.118 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 = 4 22 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) = 706.4 | 706.4 | 706.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -132357.06 0 -132357.06 27805.672 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17250 ave 17250 max 17250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735010 ave 735010 max 735010 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 = 735010 Ave neighs/atom = 565.392 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) = 706.4 | 706.4 | 706.4 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 -5739.5454 -132357.06 22.466776 131.41859 4.9448808 27805.677 28174.102 -1591.1839 83591.89 2521.6006 2.2049376 2125.848 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17250 ave 17250 max 17250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 735010 ave 735010 max 735010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827388 ave 827388 max 827388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827388 Ave neighs/atom = 636.452 Neighbor list builds = 0 Dangerous builds = 0 1300 -5739.54536818991 eV 2.20493764044799 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:23