Re: [AMBER] AMBER 14 installation in cray machine : Problem related to parallel building

From: Jason Swails <>
Date: Sat, 17 Jan 2015 13:13:53 -0500

On Sat, Jan 17, 2015 at 12:53 PM, Himanshu Joshi <>

> 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 M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Sat Jan 17 2015 - 10:30:02 PST
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