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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -58.9515 0) to (20.8412 58.9515 5.13075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68397 4.46575 5.13075 Created 530 atoms create_atoms CPU = 0.000255108 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68397 4.46575 5.13075 Created 530 atoms create_atoms CPU = 0.000141859 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOSvdhi/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 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 = 1044 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 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) = 626 | 626 | 626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -103012.03 0 -103012.03 -1121.1481 549 0 -106080.08 0 -106080.08 -84490.618 Loop time of 259.137 on 1 procs for 549 steps with 1044 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 = -103012.027782 -106080.027743 -106080.081383 Force two-norm initial, final = 262.246 5.9553 Force max component initial, final = 49.7136 0.803078 Final line search alpha, max atom move = 0.0495522 0.0397943 Iterations, force evaluations = 549 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.28 | 230.28 | 230.28 | 0.0 | 88.86 Neigh | 2.099 | 2.099 | 2.099 | 0.0 | 0.81 Comm | 0.091819 | 0.091819 | 0.091819 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 26.636 | 26.636 | 26.636 | 0.0 | 10.28 Other | | 0.02915 | | | 0.01 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14074 ave 14074 max 14074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 548042 ave 548042 max 548042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548042 Ave neighs/atom = 524.944 Neighbor list builds = 22 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 : 549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 626.7 | 626.7 | 626.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 549 0 -106080.08 0 -106080.08 -84490.631 12607.483 599 0 -106796.02 0 -106796.02 -10241.918 11987.995 Loop time of 26.4673 on 1 procs for 50 steps with 1044 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 = -106080.084639 -106796.017467 -106796.018174 Force two-norm initial, final = 28116.4 71.2884 Force max component initial, final = 27241.9 25.9936 Final line search alpha, max atom move = 4.63791e-11 1.20556e-09 Iterations, force evaluations = 50 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.304 | 24.304 | 24.304 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081074 | 0.0081074 | 0.0081074 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1343 | 2.1343 | 2.1343 | 0.0 | 8.06 Other | | 0.02135 | | | 0.08 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 548241 ave 548241 max 548241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548241 Ave neighs/atom = 525.135 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 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) = 628.1 | 628.1 | 628.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -106796.02 0 -106796.02 -10241.922 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 578794 ave 578794 max 578794 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 = 578794 Ave neighs/atom = 554.4 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) = 628.1 | 628.1 | 628.1 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 -4631.1137 -106796.02 20.837072 117.90293 4.8796118 -10241.935 -10377.64 73.765496 -31349.946 143.25868 2.379478 2938.6006 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1044 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 | | 1.907e-06 | | |100.00 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 578794 ave 578794 max 578794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 646880 ave 646880 max 646880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646880 Ave neighs/atom = 619.617 Neighbor list builds = 0 Dangerous builds = 0 1044 -4631.11369841005 eV 2.37947796777756 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:04:47