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 -53.5258 0) to (26.7615 53.5258 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.90898 3.90898 2.83671 Created 357 atoms create_atoms CPU = 0.000188112 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.90898 3.90898 2.83671 Created 357 atoms create_atoms CPU = 0.000111103 secs 357 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXbgvQ5A/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 2 atoms, new total = 712 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) = 538.9 | 538.9 | 538.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -72430.493 0 -72430.493 2853.3547 19 0 -72987.799 0 -72987.799 -177.91776 Loop time of 21.6333 on 1 procs for 19 steps with 712 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -72430.4930902 -72987.7998949 -72987.7986632 Force two-norm initial, final = 727.323 6.86576 Force max component initial, final = 209.537 0.845251 Final line search alpha, max atom move = 2.40445e-10 2.03236e-10 Iterations, force evaluations = 19 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.622 | 19.622 | 19.622 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082471 | 0.0082471 | 0.0082471 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0014 | 2.0014 | 2.0014 | 0.0 | 9.25 Other | | 0.001916 | | | 0.01 Nlocal: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15002 ave 15002 max 15002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405326 ave 405326 max 405326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405326 Ave neighs/atom = 569.278 Neighbor list builds = 0 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 538.9 | 538.9 | 538.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -72987.797 0 -72987.797 -177.90529 8126.7947 22 0 -72989.407 0 -72989.407 1741.043 8117.6402 Loop time of 1.20433 on 1 procs for 3 steps with 712 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -72987.7970527 -72989.3365508 -72989.4074284 Force two-norm initial, final = 696.463 32.9016 Force max component initial, final = 678.095 24.3079 Final line search alpha, max atom move = 6.91962e-06 0.000168201 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.088873 | 0.088873 | 0.088873 | 0.0 | 7.38 Other | | 0.0009823 | | | 0.08 Nlocal: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14998 ave 14998 max 14998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407239 ave 407239 max 407239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407239 Ave neighs/atom = 571.965 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 = 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) = 539 | 539 | 539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -72989.407 0 -72989.407 1741.0575 Loop time of 1.19209e-06 on 1 procs for 0 steps with 712 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 | | 1.192e-06 | | |100.00 Nlocal: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14986 ave 14986 max 14986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407729 ave 407729 max 407729 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 = 407729 Ave neighs/atom = 572.653 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) = 539 | 539 | 539 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 -3165.1202 -72989.406 26.800291 107.05167 2.8294163 1741.0546 1764.1236 -180.36274 5680.2315 -207.49799 2.1232995 230.11934 Loop time of 1.90735e-06 on 1 procs for 0 steps with 712 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: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14986 ave 14986 max 14986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407729 ave 407729 max 407729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437464 ave 437464 max 437464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437464 Ave neighs/atom = 614.416 Neighbor list builds = 0 Dangerous builds = 0 712 -3165.1201926058 eV 2.1232994928502 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:24