Loading examples/comb/README +1 −1 Original line number Diff line number Diff line Loading @@ -5,7 +5,7 @@ Created by Tzu-Ray Shan (UF, rayshan@ufl.edu), Apr 2010 All examples contains: 1. input script: in.comb.* 2. log file: log.lammps.* (the HfO2 example does not include a log file) 2. log file: log.lammps.* 3. structure file: data.* (for some examples) Note: there is also a F90 program, elastic.f90, which can be used to Loading examples/reax/ffield.reax +1 −1 Original line number Diff line number Diff line Reactive MD-force field Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).] 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter Loading examples/reax/in.reax.rdx +1 −1 Original line number Diff line number Diff line Loading @@ -19,6 +19,6 @@ thermo_modify format float %15.14g timestep 1.0 dump 1 all custom 10 dump.reax.rdx id type q xs ys zs dump 1 all atom 10 dump.reax.rdx run 100 examples/reax/in.reax.tatb +2 −2 Original line number Diff line number Diff line Loading @@ -19,8 +19,8 @@ thermo_style custom step temp evdwl ecoul pe ke etotal press timestep 0.0625 dump 1 all custom 100 dump.reax.tatb id type q x y z dump 1 all atom 25 dump.reax.tatb dump_modify 1 scale no fix 2 all reax/bonds 25 bonds.reax.tatb run 25 Loading
examples/comb/README +1 −1 Original line number Diff line number Diff line Loading @@ -5,7 +5,7 @@ Created by Tzu-Ray Shan (UF, rayshan@ufl.edu), Apr 2010 All examples contains: 1. input script: in.comb.* 2. log file: log.lammps.* (the HfO2 example does not include a log file) 2. log file: log.lammps.* 3. structure file: data.* (for some examples) Note: there is also a F90 program, elastic.f90, which can be used to Loading
examples/reax/ffield.reax +1 −1 Original line number Diff line number Diff line Reactive MD-force field Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).] 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter Loading
examples/reax/in.reax.rdx +1 −1 Original line number Diff line number Diff line Loading @@ -19,6 +19,6 @@ thermo_modify format float %15.14g timestep 1.0 dump 1 all custom 10 dump.reax.rdx id type q xs ys zs dump 1 all atom 10 dump.reax.rdx run 100
examples/reax/in.reax.tatb +2 −2 Original line number Diff line number Diff line Loading @@ -19,8 +19,8 @@ thermo_style custom step temp evdwl ecoul pe ke etotal press timestep 0.0625 dump 1 all custom 100 dump.reax.tatb id type q x y z dump 1 all atom 25 dump.reax.tatb dump_modify 1 scale no fix 2 all reax/bonds 25 bonds.reax.tatb run 25
