Re: [AMBER] Error Compiling pmemd.cuda.MPI (i.e. Multiple GPUs)

From: Jason Swails <>
Date: Sat, 24 Mar 2012 11:17:58 -0400

It would help to see more of your error message (i.e. the compile line that
failed, so we know what directories were searched for in the include path).

Another option is to set MPI_HOME (such that mpif90 is in
$MPI_HOME/bin/mpif90), and re-run configure

(./configure -mpi -cuda [gnu|intel])

This should have been grabbed by default inside configure, but it's
possible you have a funky configuration.


P.S., alternatively, if you know where this include file lives, just add
that directory to the NVCC compiler flags in config.h and just re-run "make"

On Sat, Mar 24, 2012 at 9:03 AM, Adam Jion <> wrote:

> Hi!
> I have problems compiling pmemd.cuda.MPI. (However, the single gpu version
> -pmemd.cuda - works)
> The error log is:
> In file included from gpu.h:15,
> from
> gputypes.h:30: fatal error: mpi.h: No such file or directory
> compilation terminated.
> make[3]: *** [kForcesUpdate.o] Error 1
> make[3]: Leaving directory `/home/adam/amber11/src/pmemd/src/cuda'
> make[2]: *** [-L/usr/local/cuda/lib64] Error 2
> make[2]: Leaving directory `/home/adam/amber11/src/pmemd/src'
> make[1]: *** [cuda_parallel] Error 2
> make[1]: Leaving directory `/home/adam/amber11/src/pmemd'
> make: *** [cuda_parallel] Error 2
> Any help will be much appreciated,
> Adam
> ps. All the bugfixes have been applied. I have managed to combine both
> serial and parallel versions of Amber11 and AmberTools 1.5 without
> problems. My compilers are gcc-4.4, g++-4.4, gfortran-4.4.
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Sat Mar 24 2012 - 08:30:03 PDT
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