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

From: Alfredo Quevedo <>
Date: Fri, 13 Apr 2012 16:21:11 -0300

Ross, the instalation of the sander, sander.MPI, pmemd, pmemd.MPI and
pmemd.cuda are all ok.
The output of "which mpif90" is:


The output of "echo $MPI_HOME" is:

should mpif90 be called from the $MPI_HOME?

thank you very much for the support,

best regards,


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 |
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Received on Fri Apr 13 2012 - 12:30:02 PDT
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