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 -48.1343 0) to (17.0168 48.1343 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.18792 5.4694 5.13075 Created 359 atoms create_atoms CPU = 0.000542879 secs 359 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.18792 5.4694 5.13075 Created 359 atoms create_atoms CPU = 0.00035882 secs 359 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsVsmpj/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 = 3 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 22 atoms, new total = 696 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 = 3 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) = 470.7 | 470.7 | 470.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -68963.413 0 -68963.413 -844.30843 423 0 -70415.555 0 -70415.555 -78893.534 Loop time of 236.62 on 1 procs for 423 steps with 696 atoms 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -68963.4130389 -70415.4971007 -70415.5554769 Force two-norm initial, final = 202.207 3.85662 Force max component initial, final = 46.5693 0.441681 Final line search alpha, max atom move = 0.0962959 0.0425321 Iterations, force evaluations = 423 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.74 | 207.74 | 207.74 | 0.0 | 87.79 Neigh | 1.4659 | 1.4659 | 1.4659 | 0.0 | 0.62 Comm | 0.12816 | 0.12816 | 0.12816 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 27.223 | 27.223 | 27.223 | 0.0 | 11.50 Other | | 0.0681 | | | 0.03 Nlocal: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11279 ave 11279 max 11279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 370453 ave 370453 max 370453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370453 Ave neighs/atom = 532.26 Neighbor list builds = 11 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 : 423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 471.4 | 471.4 | 471.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 423 0 -70415.555 0 -70415.555 -78893.534 8405.1049 466 0 -71017.793 0 -71017.793 28120.05 7794.3783 Loop time of 18.3134 on 1 procs for 43 steps with 696 atoms 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -70415.5554769 -71017.7670818 -71017.7925744 Force two-norm initial, final = 22230.3 51.9479 Force max component initial, final = 16498.1 26.861 Final line search alpha, max atom move = 8.49451e-06 0.000228171 Iterations, force evaluations = 43 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.742 | 16.742 | 16.742 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5147 | 1.5147 | 1.5147 | 0.0 | 8.27 Other | | 0.03545 | | | 0.19 Nlocal: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11307 ave 11307 max 11307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 370491 ave 370491 max 370491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370491 Ave neighs/atom = 532.315 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 = 3 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) = 474.6 | 474.6 | 474.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -71017.793 0 -71017.793 28120.05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 696 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: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11815 ave 11815 max 11815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 401603 ave 401603 max 401603 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 = 401603 Ave neighs/atom = 577.016 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) = 474.6 | 474.6 | 474.6 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 -3079.6229 -71017.793 16.334267 96.268671 4.9567483 28120.05 28492.64 229.82804 85166.086 82.007488 2.2568708 993.62523 Loop time of 1.90735e-06 on 1 procs for 0 steps with 696 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: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11815 ave 11815 max 11815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 401603 ave 401603 max 401603 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445364 ave 445364 max 445364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445364 Ave neighs/atom = 639.891 Neighbor list builds = 0 Dangerous builds = 0 696 -3079.62293598723 eV 2.25687084781496 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:04:19