I am wondering if anyone has developed a way to compute per atom energy and stress for reax/c. The documentation states these are currently not implemented in LAMMPS. If someone is working on this I would be willing to help out anyway that I can.
Thanks, I forgot to add why I want to use reax/c versus reax. I have tried running small jobs on reax and have been getting an error that I have exceeded MBONDDEF. MBONDDEF is a parameter listed in the original reax fortran code.
I have successfully compiled the original reax code and linked it to the 2Feb11 version when I compiled LAMMPS. However, I have been unable to start from scratch, edit reax_defs.h in the reax library, compile the reax code, and link reax to LAMMPS when compiling.
What is the most convenient method for calculating a standard deviation on the quantity which is spatially averaged (ke/atom) in each bin? I am interested in the standard deviation which has accumulated by computing the spatial average over the prescribed number of timesteps. In my case:
This is something that we would like to have, but there is no current effort
under way. Metin? One way to proceeed is to generate restart files, and then
compute per-atom energy on those using pair reax, as a post-processing step.
Dear users:
I am wondering if anyone has developed a way to compute per atom energy and
stress for reax/c. The documentation states these are currently not
implemented in LAMMPS. If someone is working on this I would be willing to
help out anyway that I can.
Thank you for your help,
Shawn P Coleman
University of Arkansas
Mechanical Engineering
This sounds like a reasonable get-around for other simulations but Shawn has indicated that he was not able to use reax with his system due to the MBONDDEF restriction. So it would not be applicable in his case, I think.