Hello,
I saw a similar thread around November 2012 in which running these tests
caused crashes. However, I'm running the cuda_parallel test suite and it
doesn't seem to be implementing the NMR restraints properly every step.
Example output from the diff is here:
-----------------------------------------------------------------------------------------------------------
possible FAILURE: check mdout.dif
/home/khs26/amber12/test/cuda/nmropt/pme/nmropt_1_torsion
131c131
< NMR restraints: Bond = 0. Angle = 0. Torsion = 0.016
> NMR restraints: Bond = 0. Angle = 0. Torsion = 0.
149c149
< NMR restraints: Bond = 0. Angle = 0. Torsion = 0.053
> NMR restraints: Bond = 0. Angle = 0. Torsion = 0.
167c167
< NMR restraints: Bond = 0. Angle = 0. Torsion = 0.176
> NMR restraints: Bond = 0. Angle = 0. Torsion = 0.
-----------------------------------------------------------------------------------------------------------
The tests on our machine don't seem to apply the torsion restraint properly
in every step. It does work in some of the steps and the behaviour is the
same for bond and angle restraints (sometimes it works, sometimes it
doesn't). Is this a known bug?
The corresponding (serial) CUDA tests ran just fine.
The machine has 4xK20 GPUs and I compiled with ifort 13.1, mpich2 and CUDA
5.5. I was running the tests with 4 parallel threads.
Regards,
Kyle
--
Kyle Sutherland-Cash
PhD student, Wales group
Department of Chemistry
University of Cambridge
Cambridge
United Kingdom
CB2 1DQ
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Received on Wed Aug 07 2013 - 10:30:02 PDT
