I am currently working on a project using amber in parallel to conduct
a long REMD run. A few weeks ago, using the same input file that
worked before (modified to start from where the previous simulation
ended), my parallel run failed with a generic openmpi error message.
After some initial hesitation, I decided to delete my installation of
amber 12 and recompile and rebuild. I have run 'make test'
successfully with my new serial and parallel versions of amber 12, but
my REMD simulation still won't run. After many unsuccessful attempts
to run, I decided to look at some of my previous output files. To my
surprise, the older output files had amber 11 at the top. Even though
my new simulations won't run, they do write the header, which says
amber 12.
I did see that it is possible to have some combination of amber 11 and
amber 12, but I never installed amber 11 and do not have the tar files
to do so. Is there any way to install amber 11 with amber 12 tar files
(accidentally)? My hypothesis is that some requirement, such as my
version of gnu, was out of date during my previous installation,
preventing the complete installation of amber 12. I have tried to
recreate the mistake, since I didn't think I could make files meant
for amber 11 to work with amber 12, without success. The only solution
I can think of right now is to purchase amber 11 and create a hybrid
form of amber 11 and amber 12 that will hopefully run my simulations
once more.
It would great to avoid purchasing more software, and any suggestions
are greatly appreciated.
Thanks,
David Winogradoff
**************************
Chemical Physics
PhD Student
University of Maryland
College Park
**************************
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 11 2013 - 16:00:02 PDT
