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 -28.37 0) to (4.01172 28.37 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01172 2.83671 4.01172 Created 42 atoms create_atoms CPU = 0.000262976 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01172 2.83671 4.01172 Created 42 atoms create_atoms CPU = 7.51019e-05 secs 42 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXBbLSH3/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 = 1 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 4 atoms, new total = 80 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 = 1 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) = 190 | 190 | 190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8274.8915 0 -8274.8915 -170.4879 1 0 -8274.895 0 -8274.895 -170.70763 Loop time of 0.181364 on 1 procs for 1 steps with 80 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8274.89148088 -8274.89148088 -8274.89496584 Force two-norm initial, final = 1.41381 0.433067 Force max component initial, final = 0.673775 0.154323 Final line search alpha, max atom move = 0.148417 0.0229043 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17231 | 0.17231 | 0.17231 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0087919 | 0.0087919 | 0.0087919 | 0.0 | 4.85 Other | | 9.99e-05 | | | 0.06 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47464 ave 47464 max 47464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47464 Ave neighs/atom = 593.3 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 190 | 190 | 190 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -8274.895 0 -8274.895 -170.70763 913.16591 2 0 -8274.895 0 -8274.895 -66.322506 913.11012 Loop time of 0.26228 on 1 procs for 1 steps with 80 atoms 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8274.89496583 -8274.89496583 -8274.89501526 Force two-norm initial, final = 2.23978 0.438875 Force max component initial, final = 1.55387 0.153822 Final line search alpha, max atom move = 0.000643553 9.89924e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25436 | 0.25436 | 0.25436 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0075579 | 0.0075579 | 0.0075579 | 0.0 | 2.88 Other | | 0.0002522 | | | 0.10 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47464 ave 47464 max 47464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47464 Ave neighs/atom = 593.3 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 = 1 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) = 190.1 | 190.1 | 190.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8274.895 0 -8274.895 -66.322506 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 atoms 314.6% 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47464 ave 47464 max 47464 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 = 47464 Ave neighs/atom = 593.3 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) = 190.1 | 190.1 | 190.1 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 -358.83341 -8274.895 4.0115957 56.739937 4.0115957 -66.322506 -67.201279 4.2991965 -210.20223 4.2991965 2.4566144 3.1812767e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 atoms 314.6% 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47464 ave 47464 max 47464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48640 ave 48640 max 48640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48640 Ave neighs/atom = 608 Neighbor list builds = 0 Dangerous builds = 0 80 -358.833407208223 eV 2.45661442870999 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:01