AMBER Archive (2005)

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

From: S. Teletchéa (steletch_at_free.fr)
Date: Wed Aug 17 2005 - 18:22:43 CDT


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 ;-)

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