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 -29.4828 0) to (20.8455 29.4828 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63233 3.82148 4.01172 Created 218 atoms create_atoms CPU = 0.000256062 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63233 3.82148 4.01172 Created 218 atoms create_atoms CPU = 0.000109196 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHcIt5K/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 10 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 = 428 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 10 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) = 312.2 | 312.2 | 312.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -42924.41 0 -42924.41 2208.3476 21 0 -43579.712 0 -43579.712 -11955.95 Loop time of 9.80621 on 1 procs for 21 steps with 428 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 = -42924.4101533 -43579.7127709 -43579.7118659 Force two-norm initial, final = 747.893 8.01226 Force max component initial, final = 249.685 1.66232 Final line search alpha, max atom move = 1.172e-08 1.94824e-08 Iterations, force evaluations = 21 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8196 | 8.8196 | 8.8196 | 0.0 | 89.94 Neigh | 0.050559 | 0.050559 | 0.050559 | 0.0 | 0.52 Comm | 0.0045435 | 0.0045435 | 0.0045435 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.93023 | 0.93023 | 0.93023 | 0.0 | 9.49 Other | | 0.001287 | | | 0.01 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8644 ave 8644 max 8644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238285 ave 238285 max 238285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238285 Ave neighs/atom = 556.741 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 312.3 | 312.3 | 312.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -43579.711 0 -43579.711 -11955.939 4931.0773 25 0 -43582.686 0 -43582.686 -4056.4724 4907.2681 Loop time of 1.03686 on 1 procs for 4 steps with 428 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43579.7113644 -43582.6858232 -43582.6864923 Force two-norm initial, final = 946.701 26.2337 Force max component initial, final = 669.707 17.8903 Final line search alpha, max atom move = 0.000482959 0.0086403 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96219 | 0.96219 | 0.96219 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.073333 | 0.073333 | 0.073333 | 0.0 | 7.07 Other | | 0.0009422 | | | 0.09 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8630 ave 8630 max 8630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238743 ave 238743 max 238743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238743 Ave neighs/atom = 557.811 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 10 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) = 312.4 | 312.4 | 312.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43582.687 0 -43582.687 -4056.4872 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8644 ave 8644 max 8644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239364 ave 239364 max 239364 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 = 239364 Ave neighs/atom = 559.262 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) = 312.4 | 312.4 | 312.4 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 -1889.924 -43582.684 20.792151 58.965649 4.0025915 -4056.4855 -4110.2339 252.6347 -12339.054 -244.28273 2.1240438 385.39056 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8644 ave 8644 max 8644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239364 ave 239364 max 239364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262156 ave 262156 max 262156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262156 Ave neighs/atom = 612.514 Neighbor list builds = 0 Dangerous builds = 0 428 -1889.924046482 eV 2.12404381341774 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:11