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 -48.8075 0) to (24.4023 48.8075 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95713 3.95713 2.83671 Created 298 atoms create_atoms CPU = 0.000307083 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95713 3.95713 2.83671 Created 298 atoms create_atoms CPU = 0.000178099 secs 298 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9qSsLx/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 17 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 = 592 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 = 5 17 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) = 476.3 | 476.3 | 476.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -60395.405 0 -60395.405 1269.4715 16 0 -60950.617 0 -60950.617 -1708.3311 Loop time of 7.00582 on 1 procs for 16 steps with 592 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -60395.4045717 -60950.5702482 -60950.6169426 Force two-norm initial, final = 812.901 3.31624 Force max component initial, final = 189.731 0.379637 Final line search alpha, max atom move = 0.176945 0.067175 Iterations, force evaluations = 16 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3528 | 6.3528 | 6.3528 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030828 | 0.0030828 | 0.0030828 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.6491 | 0.6491 | 0.6491 | 0.0 | 9.27 Other | | 0.000855 | | | 0.01 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13240 ave 13240 max 13240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 337753 ave 337753 max 337753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337753 Ave neighs/atom = 570.529 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 476.3 | 476.3 | 476.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -60950.617 0 -60950.617 -1708.3311 6757.1448 20 0 -60951.926 0 -60951.926 1764.5791 6743.2557 Loop time of 1.36968 on 1 procs for 4 steps with 592 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 = -60950.6169426 -60951.9016789 -60951.9264435 Force two-norm initial, final = 784.584 33.3433 Force max component initial, final = 784.473 28.5251 Final line search alpha, max atom move = 1.16745e-05 0.000333017 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2855 | 1.2855 | 1.2855 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.082436 | 0.082436 | 0.082436 | 0.0 | 6.02 Other | | 0.001195 | | | 0.09 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13249 ave 13249 max 13249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339053 ave 339053 max 339053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339053 Ave neighs/atom = 572.725 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 17 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) = 476.5 | 476.5 | 476.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -60951.926 0 -60951.926 1764.5791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 592 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: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13236 ave 13236 max 13236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340693 ave 340693 max 340693 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 = 340693 Ave neighs/atom = 575.495 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) = 476.5 | 476.5 | 476.5 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 -2643.1257 -60951.926 24.431628 97.614991 2.8274875 1764.5791 1787.9597 -174.30907 5831.1319 -292.9436 2.1614074 162.4907 Loop time of 9.53674e-07 on 1 procs for 0 steps with 592 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: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13236 ave 13236 max 13236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340693 ave 340693 max 340693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364696 ave 364696 max 364696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364696 Ave neighs/atom = 616.041 Neighbor list builds = 0 Dangerous builds = 0 592 -2643.12567123726 eV 2.16140743191221 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