Re: [AMBER] Info About GPU and PMEMD versions

From: Ross Walker <>
Date: Wed, 22 Oct 2014 07:56:30 -0700

Hi Lorenzo,

An archived version of the AMBER 12 GPU page is available here:

All those GPUs should work with AMBER 12 - M1070 support was removed with

I would suggest doing the following:

Install CUDA 5.0

Untar an original copy of Amber 12 and AmberTools 13 (You must use
AmberTools 13).

Run the update_amber script in the amber12 directory multiple times until
it reports no more updates - this is critical since there were many
updates to the GPU code.

Compile and run the tests on each of the GPUs and you should be good to go.

All the best

On 10/22/14, 1:55 AM, "Lorenzo Gontrani" <>

>Dear Amber experts,
>we have acquired/refurbished/set-up a computing cluster composed of
>several different nodes, some of which have GPUs, that I have tried to
>use with Amber12 but unsuccessfully.
>The graphic cards are:
>nVIDIA Fermi M2050
>nVIDIA Tesla M1070
>The support for these cards is different among the various version of
>PMEMD, (we have access to a copy of Amber12 and one of Amber11).
>Could anyone give me some advice about which PMEMD version should be run
>on these GPU (if possible)? Is the information about old PMEMD versions
>still available on the website?
>It is a great pity to stick to simple MPI..GPU is another story.
>Thanks a lot for any help!
>Lorenzo G.
> =======================================
> Lorenzo Gontrani
> Research associate of EDXD group
> University of Rome "La Sapienza"
> GSM +39 338 7615798
> Email l DOT gontrani AT uniroma1 DOT it
> Webpage: http://webcaminiti/gontrani.html
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