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

From: Jason Swails <>
Date: Thu, 4 Sep 2014 09:48:04 -0400

On Thu, Sep 4, 2014 at 2:17 AM, Pablo Ródenas <> wrote:

> Good morning,
> could you reproduce the problem with the files provided?
> ​

​n my computer (GTX 680, 2 GB of memory), I get a memory allocation error
because 2 GB is not enough for your system (ca. 700K+ atoms). When I move
to a K20c (4 GB of memory), it runs fine for over 10 minutes (after which I
killed it because your input files would have run for 10 hours on the
K20c). That machine has the nVidia toolkit version 5.0 and the 331.38
drivers on it.

I'm not sure why you're having problems... Have you tried running the GPU
validation suite? I know Ross Walker posted a link to it on a previous
post, but I can't seem to locate it right now...


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Thu Sep 04 2014 - 07:00:02 PDT
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