LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -50.1092 0) to (28.9289 50.1092 4.91333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4506 4.49672 4.91333 Created 626 atoms create_atoms CPU = 0.000912905 secs 626 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4506 4.49672 4.91333 Created 627 atoms create_atoms CPU = 0.000771999 secs 627 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZ2mWn8/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 17 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 5 atoms, new total = 1248 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 17 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) = 600.4 | 600.4 | 600.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -127091.75 0 -127091.75 6038.9769 39 0 -128417.96 0 -128417.96 -1056.305 Loop time of 25.9223 on 1 procs for 39 steps with 1248 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127091.747499 -128417.846434 -128417.964648 Force two-norm initial, final = 1086.77 5.28611 Force max component initial, final = 190.443 0.718018 Final line search alpha, max atom move = 0.124832 0.089632 Iterations, force evaluations = 39 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.959 | 22.959 | 22.959 | 0.0 | 88.57 Neigh | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.47 Comm | 0.0092816 | 0.0092816 | 0.0092816 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8299 | 2.8299 | 2.8299 | 0.0 | 10.92 Other | | 0.003144 | | | 0.01 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15708 ave 15708 max 15708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 677707 ave 677707 max 677707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677707 Ave neighs/atom = 543.034 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 600.4 | 600.4 | 600.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -128417.96 0 -128417.96 -1056.305 14244.77 41 0 -128418.37 0 -128418.37 -1411.9615 14247.681 Loop time of 1.39704 on 1 procs for 2 steps with 1248 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128417.964648 -128418.353902 -128418.366361 Force two-norm initial, final = 624.325 35.2264 Force max component initial, final = 539.335 34.2728 Final line search alpha, max atom move = 7.74696e-06 0.00026551 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2762 | 1.2762 | 1.2762 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.11929 | 0.11929 | 0.11929 | 0.0 | 8.54 Other | | 0.001052 | | | 0.08 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15708 ave 15708 max 15708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 677427 ave 677427 max 677427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677427 Ave neighs/atom = 542.81 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 17 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) = 599.9 | 599.9 | 599.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -128418.37 0 -128418.37 -1411.9615 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1248 atoms 419.4% 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: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15700 ave 15700 max 15700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 677391 ave 677391 max 677391 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 = 677391 Ave neighs/atom = 542.781 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) = 599.9 | 599.9 | 599.9 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 -5568.7474 -128418.37 28.906689 100.21836 4.9181134 -1411.9615 -1430.67 -29.377031 -4429.9223 167.28927 2.174221 524.08192 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1248 atoms 157.3% 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: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15700 ave 15700 max 15700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 677391 ave 677391 max 677391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 765740 ave 765740 max 765740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765740 Ave neighs/atom = 613.574 Neighbor list builds = 0 Dangerous builds = 0 1248 -5568.74738162756 eV 2.174221006536 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:29