Re: [AMBER] Error compiling pmemd.cuda.MPI

From: Ross Walker <>
Date: Fri, 13 Apr 2012 09:21:49 -0700

Hi Alfredo,

> Good morning. I am trying to compile pmemd.cuda.MPI from Amber12 but I
> am getting the error listed below. I followed a previous thread to
> tackle the problem ( but I
> was not able to make things work. I understand that the problem lies in
> that the compiler does not knows were to look for mpi.h.
> After typing: find -name mpi.h I get the following output:
> ./AmberTools/src/mpich2-1.4.1p1/src/include/mpi.h
> ./AmberTools/src/openmpi-1.5.5/ompi/include/mpi.h
> ./include/mpi.h

I am assuming you have installed the parallel version of the CPU code,
sander.MPI and pmemd.MPI without issue. If not make sure you can compile
these first.

Can you do:

which mpif90
echo $MPI_HOME

I suspect your MPI files (the library and include files) are installed in
non standard places, or alternatively your MPI_HOME is set wrong.
All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
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| Tel: +1 858 822 0854 | EMail:- |

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Received on Fri Apr 13 2012 - 09:30:04 PDT
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