Re: [AMBER-Developers] pmemd.MPI build broken

From: Ross Walker <ross.rosswalker.co.uk>
Date: Sat, 5 Mar 2016 08:25:24 -0800

> On Mar 5, 2016, at 06:29, David A Case <david.case.rutgers.edu> wrote:
>
> On Sat, Mar 05, 2016, Jason Swails wrote:
>>
>> Also, when I switch to using OpenMPI *without* dragonegg, the linker line
>> still needs -lgomp to complete successfully, so the build doesn't really
>> work in general yet.
>
> Sounds like it's been tested mostly (only) with mpich and variants.(?) It's
> suprising that the flavor of MPI library has an impact on the openmp stuff.
> Maybe I'm misreading something.
>
> I've posted my gnu5 + mpich test results to the wiki page: I'm at commit
> 2d5d9afbc305bfbca01. Build is fine, but I see significant (non-roundoff)
> regressions.

Can you try

export OMP_NUM_THREADS=2, mpirun -np 2

and see if you get the same errors please.

It might be resource related - e.g. if you have 8 cores and do mpirun -np 4 without setting OMP_NUM_THREADS you get 32 threads total for the GB cases. (this will be addressed in doumentation shortly).

All the best
Ross


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Received on Sat Mar 05 2016 - 08:30:05 PST
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