AMBER Archive (2005)

Subject: Re: AMBER: Solution for those who have mpich problem while building the parallel version of AMBER 8

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Wed Aug 17 2005 - 19:04:37 CDT

Hi Stéphane,

I installed AMBER 8 into my SUSE 9.1 linux machine (p4 CPU) with these
compilers and the it passed the tests. I also installed the parallel
version of AMBER 8 to a cluster which has opteron CPUs with CC=icc and
FCC=ifort and it passed all of the tests. I do not know how it is with the
other systems, though. Thanks for your suggestion.

Best,

On Thu, 18 Aug 2005, "S. Teletchéa" wrote:

> Ilyas Yildirim wrote:
> > Dear All,
> >
> > I was using AMBER in serial version. While I was trying to install the
> > parallel version I had a lot of problem. My comp. is a linux box (SUSE
> > 9.1) with a p4 CPU. I followed almost the same procedure described in
> >
> > http://amber.scripps.edu/cluster_info/#compile_a8
> >
> > Basically, I uninstalled the MPICH libraries using YAST. Then, I
> > downloaded the new mpich libraries from MPICH Official webpage at
> >
> > http://www-unix.mcs.anl.gov/mpi/mpich/
> >
> > I installed mpich libraries following the procedure described in the first
> > link. But it misses one simple thing.
> >
> > export CC=gcc
> > export FC=ifort
> > ./configure --prefix=/usr/local/mpich-1.2.5.2_gcc -cc=$CC -fc=$FC
> > make
> > make install
> >
> > (I had the gcc and ifort compilers. So, change them to the compilers u are
> > using) Then compile the serial version first. And then compile the
> > parallel version. I finally compiled the parallel version, namely. Just
> > for those who have/will have similar problems I had while installing the
> > parallel version of AMBER.
> >
> > Best,
> >
>
> Just one though about your compilation option (actually you compiler
> choice) :
> I think you'd better use either only gcc/g77 for CC and FC of icc/ifort
> to keep consistency.
> I suspect you could have troubles mixing both different compilers.
>
> It is just a recommandation though.
>
> Stéphane Teletchéa, close to one month for his PhD ;-)
>
> 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -				-
  - University of Rochester      -				-
  - Hutchison Hall, # B10        -				-
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
  ---------------------------------------------------------------

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu