Hi folks,
I'm running a simple simulation and i want LAMMPS to compute the rdf and put it in an output file.
I couldn't do it!
I just came up with
The documentation has a summary of output options here: http://lammps.sandia.gov/doc/Section_howto.html#table
You can see fix ave/time will output a global vector. Here is an example for the rdf:
compute calcrdf all rdf 200 1 1 1 2 2 2
fix rdfout all ave/time 100 10 1000 c_calcrdf[1] c_calcrdf[2] c_calcrdf[4] c_calcrdf[6] mode vector file rdf.out
This will print r, g11, g12, g22 to the file rdf.out
Lisa
Fix ave/time will take the entire array from compute rdf and output it
to a file, and (optionally)
time average it.
Steve