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 -31.7183 0) to (6.34308 31.7183 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.80585 3.80585 2.83671 Created 51 atoms create_atoms CPU = 0.000174046 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.80585 3.80585 2.83671 Created 51 atoms create_atoms CPU = 3.09944e-05 secs 51 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWdOL9l/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 = 2 11 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 4 atoms, new total = 98 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 = 2 11 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) = 202 | 202 | 202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9944.1988 0 -9944.1988 -5326.8252 13 0 -9991.6117 0 -9991.6117 -19522.735 Loop time of 7.99748 on 1 procs for 13 steps with 98 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9944.19884317 -9991.60911373 -9991.61169052 Force two-norm initial, final = 94.8784 5.3095 Force max component initial, final = 35.2772 1.38127 Final line search alpha, max atom move = 7.25441e-09 1.00203e-08 Iterations, force evaluations = 13 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5438 | 7.5438 | 7.5438 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049329 | 0.0049329 | 0.0049329 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.44777 | 0.44777 | 0.44777 | 0.0 | 5.60 Other | | 0.0009832 | | | 0.01 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57275 ave 57275 max 57275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57275 Ave neighs/atom = 584.439 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 202 | 202 | 202 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -9991.6118 0 -9991.6118 -19522.736 1141.4453 23 0 -9993.716 0 -9993.716 -5343.156 1131.4753 Loop time of 3.92602 on 1 procs for 10 steps with 98 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9991.61182215 -9993.71551033 -9993.71600426 Force two-norm initial, final = 403.151 14.1885 Force max component initial, final = 363.331 10.1824 Final line search alpha, max atom move = 5.98144e-10 6.09053e-09 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7123 | 3.7123 | 3.7123 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022602 | 0.0022602 | 0.0022602 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.20634 | 0.20634 | 0.20634 | 0.0 | 5.26 Other | | 0.005156 | | | 0.13 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5895 ave 5895 max 5895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57740 ave 57740 max 57740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57740 Ave neighs/atom = 589.184 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 = 2 11 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) = 202.2 | 202.2 | 202.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9993.7158 0 -9993.7158 -5343.1644 Loop time of 1.90735e-06 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58752 ave 58752 max 58752 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 = 58752 Ave neighs/atom = 599.51 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) = 202.2 | 202.2 | 202.2 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 -433.36852 -9993.7155 6.3379386 63.436508 2.8142182 -5343.1621 -5413.959 502.58228 -17364.75 620.29018 2.3744427 70.463339 Loop time of 1.19209e-06 on 1 procs for 0 steps with 98 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 | | 1.192e-06 | | |100.00 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58752 ave 58752 max 58752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60296 ave 60296 max 60296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60296 Ave neighs/atom = 615.265 Neighbor list builds = 0 Dangerous builds = 0 98 -433.368515923217 eV 2.37444265981772 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12