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

Gregory Man Kai Poon gpoon at gsu.edu
Fri Dec 2 14:56:08 CET 2016

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,


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