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

From: Himanshu Joshi <himanshuphy87.gmail.com>
Date: Sat, 17 Jan 2015 23:23:47 +0530

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
 But when I ran it in parallel, although it shows running on 64
processors, the performance was very poor (.1 ns/day for a system ~ 0.1 m

I built using intel compilers as we don't have PGI compilers.
I suspect mpirun (built with mpich3.1.3) is not able to run parallel
Can anybody tell me how to build parallel in cray with their default mpi.

I am very new to the cray and put the problem in absurd way.
But any hint or clue will be highlly appreciable.

*With Regards,HIMANSHU JOSHI Graduate Scholar, Center for Condense Matter
TheoryDepartment of Physics IISc.,Bangalore India 560012*
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Received on Sat Jan 17 2015 - 10:00:02 PST
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