On Wed, Aug 12, 2015 at 3:04 AM, praSanna kuMar naYak <
prasanna.nayak.locuz.com> wrote:
> If I'm going to install serial and parallel version of AMBER14 in
> different directories, so how to make use $AMBERHOME? Is it like to set
> every time you want to use either versions of MABER14. Please suggest which
> one make default AMBERHOME ?
>
I don't understand why you are going to do this. The serial and parallel
versions of all of the programs have different names (e.g., the serial
sander is called "sander" and the parallel one is called "sander.MPI").
Maintaining separate installations of *only* parallel and *only* serial in
different directories seems unnecessarily complicated, with no real benefit
for doing so. [1]
What's more is that some parallel programs actually depend on serial
ones. For example, MMPBSA.py.MPI uses serial sander, cpptraj, and nab to
run its calculations.
So my advice is just follow the instructions in the manual and install them
all in the same directory. If you simply can't do that for some reason,
then in general I think it's more important for the serial versions of the
programs to have AMBERHOME set than for the parallel versions. But that's
inviting potential problems and is *not* a supported split. So if you
start having strange problems, one of the first suggestions will be to
install both serial and parallel in the same place.
HTH,
Jason
[1] The only counterexample I can think of is when an HPC environment is
trying to support more than one MPI. But for Amber, it would just be
easier to install both serial and parallel programs in each of the
installation directories and deal with the slight duplication.
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Aug 12 2015 - 04:30:03 PDT
