On Sat, Jan 17, 2015 at 12:53 PM, Himanshu Joshi <himanshuphy87.gmail.com>
wrote:
> Dear all,
>
> I am trying to set up amber14 in a newly arrived cray machine.
> I don't know how to build the parallel version using the default
> mpi of cray (cc/ftn),
> i.e. how to* ./confiure -mpi intel * // if I have mpi but here no mpi
> So I installed mpich (with intel) in my local account and installed amber
>
Do not do this on a cray machine.
Cray machines have their own MPI optimized for their hardware built into
their own compiler wrappers (NOT mpif90 or mpicc). Note that there is a
"-crayxt5" flag that should tell Amber to use the cray compiler wrappers
for the MPI build (ftn, cc, and CC). So try the following:
./configure -crayxt5 -mpi intel
You should also make sure your environment is set up correctly (your cray
cluster should have documentation that can help more than we can).
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sat Jan 17 2015 - 10:30:02 PST
