Re: [AMBER] Amber10 installation problem on MPICH1

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 16 Nov 2010 23:04:12 -0500

Hello,

It's possible that your MPICH was built without specifically f90 support, which amber doesn't really require if mpif77 wraps a Fortran 90 compiler. What does mpif77 -show return? If you ALSO don't have mpif77, then it's likely that your MPICH was compiled without any fortran support and you'll need to build an mpi that does. However, if the above command reveals a f90-compatible compiler, I.e. gfortran or ifort or something, you can simply replace mpif90 with mpif77 and compile that way.

Hope this helps,
Jason

--
Jason Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
On Nov 16, 2010, at 9:38 PM, Shaandar Nyamtulga <nyam100.hotmail.com> wrote:
> 
> 
> 
> 
> Hi. Actually I found out the problem. I declared MPI_HOME in configure_amber script. It worked fine and I moved on to make parallel and got another error message. 
> 
> Starting installation of Amber10 (parallel) at Wed Nov 17 22:21:29 ULAT 2010.
> cd sander; make parallel
> make[1]: Entering directory `/home/mpiuser/amber11/src/sander'
> ./checkparconf
> cpp -traditional -I/home/mpiuser/mpich1/include -P -xassembler-with-cpp -Dsecond=ambsecond -DBINTRAJ -DMPI  constants.f > _constants.f
> /home/mpiuser/mpich1/bin/mpif90 -c -O3 -fno-range-check -fno-second-underscore -ffree-form  -o constants.o _constants.f
> make[1]: /home/mpiuser/mpich1/bin/mpif90: Command not found
> make[1]: *** [constants.o] Error 127
> make[1]: Leaving directory `/home/mpiuser/amber11/src/sander'
> make: *** [parallel] Error 2
> 
> Can you help me on this error message?
> I checked mpif90 in /home/mpiuser/mpich1/bin directory.It is missing there. My cluster is Beywolf cluster. I built it using the following link.
> http://www.ceglug.org/index.php/cluster/3-createcluster?start=1 
> 
> It is working fine on example programs. May be this error is caused from Mpich installation?
> 
>>> Date: Tue, 16 Nov 2010 07:29:34 -0500
>>> From: case.biomaps.rutgers.edu
>>> To: amber.ambermd.org
>>> Subject: Re: [AMBER] Amber10 installation problem on MPICH1
>>> 
>>> On Tue, Nov 16, 2010, Shaandar Nyamtulga wrote:
>>>> 
>>>> 
>>>> ERROR:  MPI_HOME is not set
>>> 
>>> What is the result of typing "echo $MPI_HOME"?
>>> 
>>> ....dac
>>> 
>>> 
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Received on Tue Nov 16 2010 - 20:30:02 PST