[gmx-users] Using GROMACS with (AMD) OpenCL

[melichercik at leaf.nh.cas.cz]

Hi Gregory,
it is possible to use with both - Catalyst or AMDGPU, so you can choose. As there won't be (I think) any more updates for Catalyst, I'd prefer to use newer AMDGPU (PRO) choice. I don't have Polaris based card, only some 79xx/R9 280 (X) (uding Catalyst) and one Fury Nano (used Catalyst also, but now AMDGPU PRO). I made the Gromacs' compilation only with the Catalyst drivers, but with AMDGPU shouldn't be more complicated. Just install the system with AMDGPU (I don't know it "PRO part" is needed, probably yes) and try to compile (don't forget about the OpenCL switch). If there would be some missing libraries, than you have to install some -dev versions of packages. Probably Ubuntu has it's own way how to find the right package, but you can also use site at packages.debian.org (as Ubuntu is based on Debian).
Anyway I'm trying to have most of things directly from the distribution, cause it would automatically upgrades and fixes bugs. Outside the distro I have only Gromacs (performancd issues - compilation to exact machine - and several version installed) and AMDGPU PRO (on that node with Fury Nano, cause Debian doesn't have it in its repositories.
If any problem, plaase ask more with some details.

Best,

Milan

On Fri, Dec 02, 2016 at 01:56:03PM +0000, Gregory Man Kai Poon wrote:
> Hello all,
> 
> 
> I would like to get some practical advice on setting up GROMACS with OpenCL using an AMD GPU (an RX 480 is what I happen to have).  The AMD APP SDK indicates that it supports the Catalyst Omega 15.7 driver -- is that compatible to the proprietary Catalyst driver for Linux?  Since this proprietary driver is only compatible with Ubuntu up to version 15.10, does that mean that best software configuration (say for GROMACS 5.1.4) is:
> 
> 
> Ubuntu 15.10 + propriety Catalyst driver + AMD APP SDK
> 
> 
> There is also a newer AMDGPU driver that works with Ubuntu 16.04 -- is that compatible with the AMD APP SDK and would allow GROMACS to be set up on a newer OS?  If I really should be going about some other way (given the GPU), please suggest also.
> 
> 
> I have googled the subject a bit but was unable to find enough info to proceed.  Thanks in advance for your insight.
> 
> 
> Best regards,
> 
> Gregory
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