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 -37.0977 0) to (17.4867 37.0977 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.68141 4.55551 4.01172 Created 230 atoms create_atoms CPU = 0.000349998 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.68141 4.55551 4.01172 Created 230 atoms create_atoms CPU = 0.000209093 secs 230 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXm0Qei1/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 = 3 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 = 456 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 = 3 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) = 351.1 | 351.1 | 351.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46256.766 0 -46256.766 4801.316 33 0 -46808.904 0 -46808.904 -1563.9663 Loop time of 8.5929 on 1 procs for 33 steps with 456 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -46256.7661515 -46808.8692468 -46808.9041895 Force two-norm initial, final = 729.341 2.52566 Force max component initial, final = 187.438 0.273902 Final line search alpha, max atom move = 0.138586 0.0379591 Iterations, force evaluations = 33 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5902 | 7.5902 | 7.5902 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045564 | 0.0045564 | 0.0045564 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.99675 | 0.99675 | 0.99675 | 0.0 | 11.60 Other | | 0.0014 | | | 0.02 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9638 ave 9638 max 9638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256176 ave 256176 max 256176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256176 Ave neighs/atom = 561.789 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 351.1 | 351.1 | 351.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -46808.904 0 -46808.904 -1563.9663 5204.9232 34 0 -46808.919 0 -46808.919 -1208.1247 5203.7858 Loop time of 0.342696 on 1 procs for 1 steps with 456 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -46808.9041895 -46808.9041895 -46808.9187227 Force two-norm initial, final = 65.9485 19.7961 Force max component initial, final = 60.0015 17.8778 Final line search alpha, max atom move = 1.66662e-05 0.000297955 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30711 | 0.30711 | 0.30711 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.035032 | 0.035032 | 0.035032 | 0.0 | 10.22 Other | | 0.0003903 | | | 0.11 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9547 ave 9547 max 9547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257391 ave 257391 max 257391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257391 Ave neighs/atom = 564.454 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 = 3 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) = 350.5 | 350.5 | 350.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46808.919 0 -46808.919 -1208.1247 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9547 ave 9547 max 9547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257455 ave 257455 max 257455 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 = 257455 Ave neighs/atom = 564.594 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) = 350.5 | 350.5 | 350.5 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 -2029.8268 -46808.919 17.479676 74.19535 4.0124475 -1208.1247 -1224.1324 108.28217 -4019.413 238.73367 2.1183762 313.04443 Loop time of 2.14577e-06 on 1 procs for 0 steps with 456 atoms 139.8% 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9547 ave 9547 max 9547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257455 ave 257455 max 257455 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280612 ave 280612 max 280612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280612 Ave neighs/atom = 615.377 Neighbor list builds = 0 Dangerous builds = 0 456 -2029.82681496378 eV 2.11837622359872 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:09