On Fri, Apr 12, 2013, Donato Pera wrote:
> amber+mpi works
> amber+gpu works
> amber+mpi+gpu doesn't work
> >>>>> undefined reference to `ompi_mpi_cxx_op_intercept'
>From very limited information, this sounds like you don't have an MPI
installation with MPI-2 support. Can you (re-)state what version of MPI you
are using?
> >> Then you will need to build your MPI with C++ support. You can download
> >> mpich2 in the $AMBERHOME/AmberTools/src folder and use the
> >> configure_mpich2 script to build a compatible MPICH2 installation in
> >> AMBERHOME/bin.
> >>
> >> Then make sure you add AMBERHOME/bin to the beginning of your PATH so
> >> that the MPI you just built is used.
Did you follow the above advice? It looks like you are using openMPI; which
case, I'm not sure whether or not it will work with pmemd.cuda.MPI. You will
need at least version 1.5 or later (and, in fact, even that might not actually
work. If anyone on the list has current knowledge of how openMPI is or is not
compatible with pmemd.cuda.MPI, please post some info.)
...dac
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Received on Fri Apr 12 2013 - 05:00:02 PDT
