Hello Amber Developers and Users,
I'm experiencing a behavior of the AMBER11 pmemd and pmemd.cuda version, as well in AMBER12 pmemd.cuda, that is new to me.
They write out an empty restart file after minimization and put the actual coordinates in an fort.16 called file.
Simulations do fine.
After a search on the web I found the following entry:
http://archive.ambermd.org/201207/0216.html
that exactly describes this behavior.
The suggestion for solving the problem was recompiling AMBER11 with all patches applied.
Unfortunately I could not find any further comments regarding this issue.
But what is irritating here, we've got this particular problem only after we applied all the patches while recompiling AMBER11 and AMBER12 last week.
It concerns the pmemd.cuda in AMBER12 only, but in AMBER11 both pmemd and pmemd.cuda.
Before recompiling I did not observe this issues. The compile routine and the installation routine went fine so far and no errors were reported.
Sincerely yours
Marko
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Received on Wed Jan 30 2013 - 08:00:02 PST
