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

From: Jason Swails <>
Date: Mon, 28 Jul 2014 09:42:09 -0400

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.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Mon Jul 28 2014 - 07:00:03 PDT
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