On Mon, Jul 28, 2014 at 9:04 AM, Pablo Ródenas <pablo.rodenas.bsc.es> wrote:
> Good afternoon,
>
> Ruben Perez (with Amber license Q2818013A) and us (as user support team)
> are trying to execute pmemd.CUDA of Amber14 in our cluster and we got
> always the error of the subject with an input that works fine with the
> GPU version of pmemd in Amber12 and with the CPU version of pmemd in
> Amber14.
>
> Our version of Amber14 has been firstly updated and then compiled with
> different options, for example, our latest tests were using
> OpenMPI/1.7.3, gcc/4.6.1 and CUDA/5.0 but we had the same error with
> bullxmpi/1.1.11.1 + intel compilers 14.0.1 and/or CUDA6. The tests were
> performed in 1 node with 1 and/or 2 GPUs with the same result.
>
> The node specs are 12 CPUs (Intel(R) Xeon(R) CPU E5649 @ 2.53GHz) and 2
> GPUs (Tesla M2090), Driver Version 304.54. We have also tested with
> driver version 331.62 with no luck.
>
> Please, do not hesitate to ask us for more information and thank you
> very much in advance for your help.
>
>
This is a new error that I've never seen before. Have you run the CUDA
tests? Do the tests pass? As a note, a lot of the tests will fail with
either simple roundoff differences or with other differences stemming from
different random number sequences when stochastic thermostats (ntt=2 or
ntt=3) are used. So apart from those (expected) failures, it's important
to make sure that all of the other tests pass to make sure your
installation works.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Jul 28 2014 - 07:00:03 PDT
