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 -40.5192 0) to (28.6494 40.5192 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.49402 3.57497 4.01172 Created 409 atoms create_atoms CPU = 0.000339985 secs 409 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.49402 3.57497 4.01172 Created 409 atoms create_atoms CPU = 0.000209093 secs 409 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXV8f3D/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 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 0 atoms, new total = 818 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 = 5 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) = 473.6 | 473.6 | 473.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -82594.328 0 -82594.328 7857.2723 37 0 -83652.012 0 -83652.012 5612.7701 Loop time of 16.585 on 1 procs for 37 steps with 818 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 = -82594.3278242 -83651.9445225 -83652.0123317 Force two-norm initial, final = 1017.65 4.26633 Force max component initial, final = 239.583 0.41313 Final line search alpha, max atom move = 0.124771 0.0515468 Iterations, force evaluations = 37 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.692 | 14.692 | 14.692 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059476 | 0.0059476 | 0.0059476 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8847 | 1.8847 | 1.8847 | 0.0 | 11.36 Other | | 0.002057 | | | 0.01 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 452838 ave 452838 max 452838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 452838 Ave neighs/atom = 553.592 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 473.6 | 473.6 | 473.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -83652.011 0 -83652.011 5612.7767 9314.013 38 0 -83652.008 0 -83652.008 5612.7547 9314.0132 Loop time of 8.58041 on 1 procs for 1 steps with 818 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -83652.0106491 -83652.0106491 -83652.0078272 Force two-norm initial, final = 670.849 670.844 Force max component initial, final = 523.321 523.317 Final line search alpha, max atom move = 1.45788e-11 7.62934e-09 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8152 | 7.8152 | 7.8152 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.75541 | 0.75541 | 0.75541 | 0.0 | 8.80 Other | | 0.007048 | | | 0.08 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12797 ave 12797 max 12797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 454631 ave 454631 max 454631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454631 Ave neighs/atom = 555.784 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 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) = 473.7 | 473.7 | 473.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -83652.01 0 -83652.01 5612.7573 Loop time of 2.14577e-06 on 1 procs for 0 steps with 818 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 | | 2.146e-06 | | |100.00 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12797 ave 12797 max 12797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 454631 ave 454631 max 454631 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 = 454631 Ave neighs/atom = 555.784 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) = 473.7 | 473.7 | 473.7 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 -3627.4943 -83652.007 28.649399 81.03841 4.0117183 5612.7469 5687.1158 3903.6433 10026.95 3130.7542 2.1434894 322.07868 Loop time of 2.14577e-06 on 1 procs for 0 steps with 818 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 | | 2.146e-06 | | |100.00 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12797 ave 12797 max 12797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 454631 ave 454631 max 454631 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 503718 ave 503718 max 503718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 503718 Ave neighs/atom = 615.792 Neighbor list builds = 0 Dangerous builds = 0 818 -3627.49431378924 eV 2.143489440851 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:26