Re: [AMBER] amber11 intel mpi compile on altix 450 problem

From: Jason Swails <>
Date: Tue, 15 Mar 2011 07:38:03 -0700


You have to make sure that you provide the location of the libraries either
via a -L/path/to/mpi/lib or by adding /path/to/mpi/lib to LD_LIBRARY_PATH,
so that the loader knows where to find it (these variables can be added to a
LDFLAGS line. The second thing you have to make sure of is that the proper
MPI headers are found at compile time for each source file. You'll have to
either add -I/path/to/mpi/include or add path/to/mpi/include to INCLUDE_PATH
(I prefer the first way, since I don't know how general the second way is)
to the FFLAGS/CFLAGS variables in the config.h.

Other than this, there is no *easy*, automated way of building an MPI
version in which mpif90/mpicc DON'T exist. In order to provide any more,
detailed, help, I would have to see the error messages you're getting along
with the exact commands that generated them.

Hope this helps,

On Mon, Mar 14, 2011 at 10:09 PM, Lisa Perez <>wrote:

> I am trying to install parallel (mpi) amber on our 64 processor altix 450
> using the intel 11.1 compilers (mkl 10.2) and am running into problems.
> ./configure -mpi -altix intel specifies the use of mpicc and mpif90 which
> is not available in the ia64 version of the intel compilers. I have been
> tinkering with the configure (changing mpicc -> icc, mpif90 -> ifort and
> adding the -lmpi flag) but I wanted to know if anyone had a quick fix for
> this problem since my modification have yet to be successful.
> I have already successfully compiled parallel (mpi) amber11 with the same
> version of the intel compilers and mkl on an x86_64 machine.
> Thank you,
> Lisa M. Pérez, Ph.D.
> Texas A&M University
> Laboratory for Molecular Simulation, Manager
> Graduate Faculty
> Department of Chemistry
> 580 Ross Street
> College Station, TX 77842
> Chemistry Bldg. RM. 2109
> Ofc: (979) 845-9384
> Fax: (979) 845-2971
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Tue Mar 15 2011 - 08:00:06 PDT
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