Re: [AMBER] Error: invalid configuration argument launching kernel kPMEFillChargeGridBuffer

From: Pablo Ródenas <>
Date: Thu, 07 Aug 2014 16:54:05 +0200

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,

On 07/28/2014 03:42 PM, Jason Swails wrote:
> On Mon, Jul 28, 2014 at 9:04 AM, Pablo Ródenas <> 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/ + 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 (
BSC - Centro Nacional de Supercomputación
C/ Jordi Girona, 31    WWW:
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Received on Thu Aug 07 2014 - 08:00:02 PDT
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