Re: [AMBER] Amber12 CUDA problems

From: Ross Walker <ross.rosswalker.co.uk>
Date: Mon, 21 Jul 2014 06:39:04 -0700

Hi Lorenzo,

This means something is funky with your topology file. Likely something is
weird with the bonding or the atom ordering. The GPU code is more picky
with such things than the CPU code. Can you send me your mdin, mdout,
prmtop and inpcrd files please.

Also how did you build your prmtop file / is there anything that might be
considered non-standard with what you are trying to simulate?

All the best
Ross


On 7/21/14, 3:45 AM, "Lorenzo Gontrani" <lorenzo.gontrani.gmail.com> wrote:

>Dear Amber experts,
>I woud be very happy if you could help me..
>
>I cannot run an NVT simulation with pmemd.cuda, I immediateIy (only step
>number 0 is printed in mdout) obtain this cuda error, regarding kshake.cu:
>
>Error: invalid configuration argument launching kernel kShake
>
>No problem with serial or MPI versions.
>
>I checked if the code needs to be patched, but update_amber reports that
>the code is updated.
>
>The output of nvidia_smi follows.
>
>+------------------------------------------------------+
>
>| NVIDIA-SMI 4.304.54 Driver Version: 304.54
>|
>|-------------------------------+----------------------+------------------
>----+
>| GPU Name | Bus-Id Disp. | Volatile Uncorr.
>ECC |
>| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute
>M. |
>|===============================+======================+==================
>====|
>| 0 Tesla S2050 | 0000:0F:00.0 Off |
>0 |
>| N/A 58C P1 N/A / N/A | 0% 6MB / 2687MB | 0%
>Default |
>+-------------------------------+----------------------+------------------
>----+
>| 1 Tesla S2050 | 0000:10:00.0 Off |
>0 |
>| N/A 58C P1 N/A / N/A | 0% 6MB / 2687MB | 0%
>Default |
>+-------------------------------+----------------------+------------------
>----+
>
>
>+-------------------------------------------------------------------------
>----+
>| Compute processes: GPU
>Memory |
>| GPU PID Process name
>Usage |
>|=========================================================================
>====|
>| No running compute processes
>found |
>+-------------------------------------------------------------------------
>----+
>
>Any hints? Need for recompilation?
>
>Thanks everybody
>--
>==========================================
> Lorenzo Gontrani
> Research associate - EDXD group
> University of Rome "La Sapienza"
>
> GSM +39 338 7615798
> Email lorenzo DOT gontrani AT gmail DOT com
> Webpage: http://webcaminiti/gontrani.html
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Received on Mon Jul 21 2014 - 07:00:02 PDT
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