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 -41.306 0) to (20.6516 41.306 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.50687 3.50687 2.83671 Created 213 atoms create_atoms CPU = 0.000331163 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.50687 3.50687 2.83671 Created 213 atoms create_atoms CPU = 0.000257969 secs 213 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXI9XD0W/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 14 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 6 atoms, new total = 420 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 = 4 14 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) = 380.6 | 380.6 | 380.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -42730.91 0 -42730.91 -3018.9184 45 0 -43133.052 0 -43133.052 -11430.028 Loop time of 15.4823 on 1 procs for 45 steps with 420 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 = -42730.9102348 -43133.0184252 -43133.051684 Force two-norm initial, final = 550.967 2.7796 Force max component initial, final = 187.851 0.386904 Final line search alpha, max atom move = 0.173407 0.0670917 Iterations, force evaluations = 45 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.076 | 14.076 | 14.076 | 0.0 | 90.91 Neigh | 0.055086 | 0.055086 | 0.055086 | 0.0 | 0.36 Comm | 0.0076892 | 0.0076892 | 0.0076892 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3418 | 1.3418 | 1.3418 | 0.0 | 8.67 Other | | 0.001978 | | | 0.01 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10741 ave 10741 max 10741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240846 ave 240846 max 240846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240846 Ave neighs/atom = 573.443 Neighbor list builds = 1 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 380.6 | 380.6 | 380.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -43133.052 0 -43133.052 -11430.028 4839.6278 51 0 -43136.268 0 -43136.268 -1598.5575 4810.9665 Loop time of 1.26722 on 1 procs for 6 steps with 420 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43133.051684 -43136.2351583 -43136.2680249 Force two-norm initial, final = 1240.11 34.0933 Force max component initial, final = 1109.59 29.9047 Final line search alpha, max atom move = 1.19044e-05 0.000355996 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1881 | 1.1881 | 1.1881 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.077168 | 0.077168 | 0.077168 | 0.0 | 6.09 Other | | 0.001308 | | | 0.10 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239984 ave 239984 max 239984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239984 Ave neighs/atom = 571.39 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 14 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) = 380.8 | 380.8 | 380.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43136.268 0 -43136.268 -1598.5575 Loop time of 1.90735e-06 on 1 procs for 0 steps with 420 atoms 157.3% 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10705 ave 10705 max 10705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243687 ave 243687 max 243687 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 = 243687 Ave neighs/atom = 580.207 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) = 380.8 | 380.8 | 380.8 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 -1870.5656 -43136.268 20.639019 82.612008 2.8216303 -1598.5575 -1619.7384 -227.10635 -4202.5406 -429.56822 2.1829729 235.09104 Loop time of 1.90735e-06 on 1 procs for 0 steps with 420 atoms 157.3% 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10705 ave 10705 max 10705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243687 ave 243687 max 243687 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259754 ave 259754 max 259754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259754 Ave neighs/atom = 618.462 Neighbor list builds = 0 Dangerous builds = 0 420 -1870.56560851596 eV 2.18297287247592 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:17