[lammps-users] FIX CORRELATION

Dear all,

From one of the Lammps Workshop slides, I came across a fix-correlation option for use in calculating transport properties. I however could not find the corresponding source file in the lammps distribution. Could someone suggest if the fix option is part of the lammps-package or if it needs to be initiated through a different path.

Thanks
Ganesh

This seems like a very useful fix. It was written by Benoit LeBlanc of Materials Desgin Inc. Possibly they have sent it to Steve, but it is not yet in the LAMMPS distribution. In the meantime, I can only suggest you use fix_print to print out the property of interest with the desired frequency, and then compute the time correlation function afterwards. Here is a python script that does this for output from the compute heat_flux;

http://lammps.sandia.gov/doc/Scripts/correlate.py