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 -52.3092 0) to (26.1532 52.3092 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9999 3.9999 2.83671 Created 341 atoms create_atoms CPU = 0.000212908 secs 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9999 3.9999 2.83671 Created 341 atoms create_atoms CPU = 7.70092e-05 secs 341 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX5pUJYg/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 18 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 2 atoms, new total = 680 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 18 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) = 522.3 | 522.3 | 522.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -69224.631 0 -69224.631 3590.7651 41 0 -69848.929 0 -69848.929 269.97846 Loop time of 17.1359 on 1 procs for 41 steps with 680 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 = -69224.6305514 -69848.9022798 -69848.9290968 Force two-norm initial, final = 631.694 3.42942 Force max component initial, final = 188.715 0.343719 Final line search alpha, max atom move = 0.115883 0.0398313 Iterations, force evaluations = 41 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.362 | 15.362 | 15.362 | 0.0 | 89.65 Neigh | 0.095585 | 0.095585 | 0.095585 | 0.0 | 0.56 Comm | 0.0068974 | 0.0068974 | 0.0068974 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.67 | 1.67 | 1.67 | 0.0 | 9.75 Other | | 0.001803 | | | 0.01 Nlocal: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14493 ave 14493 max 14493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390381 ave 390381 max 390381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390381 Ave neighs/atom = 574.09 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 522.4 | 522.4 | 522.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -69848.929 0 -69848.929 269.97762 7761.555 44 0 -69849.497 0 -69849.497 605.51094 7760.0724 Loop time of 10.5612 on 1 procs for 3 steps with 680 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 = -69848.9285651 -69849.494049 -69849.4973867 Force two-norm initial, final = 434.345 18.304 Force max component initial, final = 310.003 14.6825 Final line search alpha, max atom move = 6.00328e-11 8.8143e-10 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8635 | 9.8635 | 9.8635 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039284 | 0.0039284 | 0.0039284 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.68454 | 0.68454 | 0.68454 | 0.0 | 6.48 Other | | 0.00929 | | | 0.09 Nlocal: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389859 ave 389859 max 389859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389859 Ave neighs/atom = 573.322 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 18 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) = 522.5 | 522.5 | 522.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -69849.496 0 -69849.496 605.51965 Loop time of 9.53674e-07 on 1 procs for 0 steps with 680 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: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390040 ave 390040 max 390040 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 = 390040 Ave neighs/atom = 573.588 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) = 522.5 | 522.5 | 522.5 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 -3028.9607 -69849.493 26.189914 104.61849 2.8321957 605.52192 613.54508 131.66886 1616.2957 92.670724 2.182831 106.43818 Loop time of 1.90735e-06 on 1 procs for 0 steps with 680 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: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390040 ave 390040 max 390040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418212 ave 418212 max 418212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418212 Ave neighs/atom = 615.018 Neighbor list builds = 0 Dangerous builds = 0 680 -3028.96066933363 eV 2.182830951316 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