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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -59.3964 0) to (41.997 59.3964 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26821 5.76198 5.13075 Created 1080 atoms create_atoms CPU = 0.00174522 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26821 5.76198 5.13075 Created 1080 atoms create_atoms CPU = 0.00151706 secs 1080 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZ2bNs0/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 = 7 20 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 16 atoms, new total = 2144 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 = 7 20 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) = 976.7 | 976.7 | 976.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -212715.14 0 -212715.14 2056.6468 965 0 -218943.53 0 -218943.53 -70162.714 Loop time of 1130.6 on 1 procs for 965 steps with 2144 atoms 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -212715.142794 -218943.326517 -218943.529069 Force two-norm initial, final = 720.041 6.5895 Force max component initial, final = 86.8011 0.524584 Final line search alpha, max atom move = 0.0281177 0.0147501 Iterations, force evaluations = 965 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 945.92 | 945.92 | 945.92 | 0.0 | 83.67 Neigh | 10.842 | 10.842 | 10.842 | 0.0 | 0.96 Comm | 0.779 | 0.779 | 0.779 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 172.59 | 172.59 | 172.59 | 0.0 | 15.27 Other | | 0.4578 | | | 0.04 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20907 ave 20907 max 20907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11395e+06 ave 1.11395e+06 max 1.11395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113952 Ave neighs/atom = 519.567 Neighbor list builds = 38 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 : 965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 977.2 | 977.2 | 977.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 965 0 -218943.53 0 -218943.53 -70162.714 25596.999 1013 0 -220188.15 0 -220188.15 -4424.922 24513.746 Loop time of 33.4065 on 1 procs for 48 steps with 2144 atoms 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -218943.529069 -220188.106208 -220188.147307 Force two-norm initial, final = 53399.9 101.568 Force max component initial, final = 52721.4 47.5646 Final line search alpha, max atom move = 4.58915e-06 0.000218281 Iterations, force evaluations = 48 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.526 | 29.526 | 29.526 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079672 | 0.0079672 | 0.0079672 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8305 | 3.8305 | 3.8305 | 0.0 | 11.47 Other | | 0.04182 | | | 0.13 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20892 ave 20892 max 20892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11356e+06 ave 1.11356e+06 max 1.11356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113564 Ave neighs/atom = 519.386 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 = 8 20 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) = 979.6 | 979.6 | 979.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -220188.15 0 -220188.15 -4424.922 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 atoms 209.7% 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21777 ave 21777 max 21777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.16964e+06 ave 1.16964e+06 max 1.16964e+06 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 = 1169641 Ave neighs/atom = 545.542 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) = 979.6 | 979.6 | 979.6 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 -9548.2617 -220188.15 42.208896 118.79272 4.8889528 -4424.922 -4483.5522 -135.48803 -13239.048 -76.119981 2.2424481 6415.2273 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 atoms 209.7% 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21777 ave 21777 max 21777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.16964e+06 ave 1.16964e+06 max 1.16964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33286e+06 ave 1.33286e+06 max 1.33286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332856 Ave neighs/atom = 621.668 Neighbor list builds = 0 Dangerous builds = 0 2144 -9548.26169750273 eV 2.24244814443449 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:19:30