Good morning,
after testing the installation, the error is still appearing in every
CUDA execution of the user's input but not with the CPU version of
Amber14 or previous versions of Amber with CUDA. Any hint about how to
avoid it or what else can I check?
Many thanks,
Pablo.
On 08/07/2014 04:54 PM, Pablo Ródenas wrote:
> Thanks for your answer Jason,
>
> I ran the CUDA and CUDA parallel tests and I obtained the following
> results depending on the case, but all failures were due to a small
> differences in the numbers:
> CUDA (installation was done with gcc/4.6.1, mkl/11.1 and cuda/5.0)
> 90 passed, 35 failures (expected) and 0 errors
> all tests done over driver 304.54 and 331.62 with the same results.
>
> CUDA PARALLEL (installation was done with gcc/4.6.1, mkl/11.1, cuda/5.0
> and openmpi/1.7.3)
> DO_PARALLEL=4 and driver 304.54 --> 50 passed, 37 failures and 0 errors
> DO_PARALLEL=4 and driver 331.62 --> 47 passed, 40 failures and 0 errors
> DO_PARALLEL=8 and driver 304.54 --> 23 passed, 61 failures and 10 errors
> DO_PARALLEL=8 and driver 331.62 --> 22 passed, 62 failures and 9 errors
>
> I really appreciate your help.
>
> Best regards,
> Pablo.
>
> On 07/28/2014 03:42 PM, Jason Swails wrote:
>> 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
>>
--
Pablo Ródenas Barquero (pablo.rodenas.bsc.es)
BSC - Centro Nacional de Supercomputación
C/ Jordi Girona, 31 WWW: http://www.bsc.es
08034 Barcelona, Spain Tel: +34-93-405 42 29
e-mail: support.bsc.es Fax: +34-93-413 77 21
-----------------------------------------------
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C/ Baldiri Reixac, 4 WWW: http://www.cnag.cat
08028 Barcelona, Spain Tel: +34-93-403 37 54
e-mail: cnag_support.bsc.es
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Received on Mon Aug 11 2014 - 23:30:02 PDT
