Hi Everyone,
I'm currently trying to perform a 50 ns production run (NPT ensemble) using
pmemd.cuda.MPI and am encountering a weird issue with my system density
continually going down. Interestingly, using the same settings I am able to
run pmemd.cuda runs on a single card without error.
While looking through the AMBER mailing list I found a previous thread
discussing this error ->
http://archive.ambermd.org/201304/0313.html , Does
this error still persist or is there another reason why my system density
is constantly decreasing?
An output of a 200 ps NPT using pmemd.cuda.MPI can be found here ->
https://gist.github.com/ParkerdeWaal/438e0d81e2570d097f0d
Best,
Parker
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jul 17 2013 - 11:00:03 PDT
