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 -52.616 0) to (18.6016 52.616 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75854 4.89425 4.01172 Created 345 atoms create_atoms CPU = 0.00030899 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75854 4.89425 4.01172 Created 345 atoms create_atoms CPU = 0.000195026 secs 345 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8tElBC/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 = 4 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 0 atoms, new total = 690 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 = 4 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) = 472.7 | 472.7 | 472.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -69764.57 0 -69764.57 9120.4325 48 0 -70727.209 0 -70727.209 3321.7157 Loop time of 15.8329 on 1 procs for 48 steps with 690 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 = -69764.5695244 -70727.1522729 -70727.2090261 Force two-norm initial, final = 894.481 6.73774 Force max component initial, final = 186.142 1.25783 Final line search alpha, max atom move = 0.0518456 0.0652128 Iterations, force evaluations = 48 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.951 | 13.951 | 13.951 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063713 | 0.0063713 | 0.0063713 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8734 | 1.8734 | 1.8734 | 0.0 | 11.83 Other | | 0.001979 | | | 0.01 Nlocal: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12939 ave 12939 max 12939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 385884 ave 385884 max 385884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385884 Ave neighs/atom = 559.252 Neighbor list builds = 0 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 472.7 | 472.7 | 472.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -70727.209 0 -70727.209 3321.7263 7852.865 49 0 -70727.211 0 -70727.211 3315.9606 7852.8918 Loop time of 2.0292 on 1 procs for 1 steps with 690 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 = -70727.208876 -70727.208876 -70727.2114257 Force two-norm initial, final = 698.685 697.526 Force max component initial, final = 559.145 558.263 Final line search alpha, max atom move = 3.49305e-09 1.95004e-06 Iterations, force evaluations = 1 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8704 | 1.8704 | 1.8704 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.15637 | 0.15637 | 0.15637 | 0.0 | 7.71 Other | | 0.001694 | | | 0.08 Nlocal: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12157 ave 12157 max 12157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387488 ave 387488 max 387488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387488 Ave neighs/atom = 561.577 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 = 4 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) = 471.3 | 471.3 | 471.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -70727.207 0 -70727.207 3315.9608 Loop time of 9.53674e-07 on 1 procs for 0 steps with 690 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: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12155 ave 12155 max 12155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387488 ave 387488 max 387488 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 = 387488 Ave neighs/atom = 561.577 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) = 471.3 | 471.3 | 471.3 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 -3067.0221 -70727.211 18.601609 105.23206 4.0117241 3315.949 3359.8853 4939.1202 1441.149 3699.3867 2.0260729 243.75102 Loop time of 1.19209e-06 on 1 procs for 0 steps with 690 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 | | 1.192e-06 | | |100.00 Nlocal: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12155 ave 12155 max 12155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387488 ave 387488 max 387488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424338 ave 424338 max 424338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424338 Ave neighs/atom = 614.983 Neighbor list builds = 0 Dangerous builds = 0 690 -3067.02214661036 eV 2.02607286723745 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:19