diff --git a/examples/comb/README b/examples/comb/README index 0250ea222d..cb0ae368a3 100644 --- a/examples/comb/README +++ b/examples/comb/README @@ -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 diff --git a/examples/reax/ffield.reax b/examples/reax/ffield.reax index 5d372d73b5..737c3c1ccf 100644 --- a/examples/reax/ffield.reax +++ b/examples/reax/ffield.reax @@ -1,4 +1,4 @@ -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 diff --git a/examples/reax/in.reax.rdx b/examples/reax/in.reax.rdx index f945bed1d7..a2a6949e40 100644 --- a/examples/reax/in.reax.rdx +++ b/examples/reax/in.reax.rdx @@ -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 diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reax.tatb index e44610b465..429fff12ab 100644 --- a/examples/reax/in.reax.tatb +++ b/examples/reax/in.reax.tatb @@ -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