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 -37.206 0) to (26.3066 37.206 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.89425 4.75854 4.01172 Created 346 atoms create_atoms CPU = 0.000268936 secs 346 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.89425 4.75854 4.01172 Created 346 atoms create_atoms CPU = 0.000154972 secs 346 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtsLQaU/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 13 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 = 688 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 13 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) = 425.4 | 425.4 | 425.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -69513.478 0 -69513.478 5155.2652 31 0 -70468.133 0 -70468.133 -382.25079 Loop time of 16.6796 on 1 procs for 31 steps with 688 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 = -69513.4784593 -70468.1349194 -70468.1329676 Force two-norm initial, final = 765.692 6.23354 Force max component initial, final = 169.014 1.06238 Final line search alpha, max atom move = 9.16607e-10 9.73788e-10 Iterations, force evaluations = 31 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.819 | 14.819 | 14.819 | 0.0 | 88.85 Neigh | 0.053995 | 0.053995 | 0.053995 | 0.0 | 0.32 Comm | 0.006664 | 0.006664 | 0.006664 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7977 | 1.7977 | 1.7977 | 0.0 | 10.78 Other | | 0.001935 | | | 0.01 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11534 ave 11534 max 11534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 383984 ave 383984 max 383984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383984 Ave neighs/atom = 558.116 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 425.4 | 425.4 | 425.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -70468.134 0 -70468.134 -382.26259 7853.0403 32 0 -70468.132 0 -70468.132 -398.82182 7853.1184 Loop time of 2.83358 on 1 procs for 1 steps with 688 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 = -70468.1341218 -70468.1341218 -70468.1321181 Force two-norm initial, final = 382.587 379.182 Force max component initial, final = 369.163 366.073 Final line search alpha, max atom move = 2.11628e-08 7.74712e-06 Iterations, force evaluations = 1 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.589 | 2.589 | 2.589 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 8.52 Other | | 0.002271 | | | 0.08 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11534 ave 11534 max 11534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 383891 ave 383891 max 383891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383891 Ave neighs/atom = 557.981 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 13 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) = 425.6 | 425.6 | 425.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -70468.134 0 -70468.134 -398.82053 Loop time of 1.90735e-06 on 1 procs for 0 steps with 688 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: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11534 ave 11534 max 11534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 383891 ave 383891 max 383891 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 = 383891 Ave neighs/atom = 557.981 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) = 425.6 | 425.6 | 425.6 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 -3055.7875 -70468.135 26.306801 74.411962 4.0117267 -398.81249 -404.09676 3238.7068 -5323.7247 872.72761 2.1079344 345.31832 Loop time of 2.14577e-06 on 1 procs for 0 steps with 688 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 | | 2.146e-06 | | |100.00 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11534 ave 11534 max 11534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 383891 ave 383891 max 383891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424032 ave 424032 max 424032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424032 Ave neighs/atom = 616.326 Neighbor list builds = 0 Dangerous builds = 0 688 -3055.78751760728 eV 2.10793444838005 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:20