Hi Milan and Szilárd,
Many thanks for your comments. So I installed Ubuntu 16.04, installed the AMDGPU-PRO driver, installed the AMD APP SDK. Then I attempted to install GROMACS 5.1.4 as follows: cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=ON -DGMX_USE_OPENCL=ON Then when I invoked make, things went fine for a bit, then halted with: [ 1%] Built target fftwBuild make[2]: *** No rule to make target '/home/popeye/AMDAPPSDK-3.0/lib/x86_64/libOpenCL.so', needed by 'lib/libgromacs.so.1.4.0'. Stop. CMakeFiles/Makefile2:2026: recipe for target 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 Makefile:160: recipe for target 'all' failed I am not nearly good enough to make out what is going on, except to guess that something may not be correct with the AMDAPPSDK-3.0 installation. The folder is there, and I checked the install log -- it didn't report any error there. Thanks again for your continued help. Gregory ________________________________ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Szilárd Páll <pall.szil...@gmail.com> Sent: Friday, December 2, 2016 11:22:29 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Using GROMACS with (AMD) OpenCL Hi, While for the pre-Polaris hardware Milan is right, for Polaris you *need* a AMDGPU-PRO (which only runs on newer distros/kernels). The current AMDGPU-PRO from the OpenCL point of view is, AFAIK more or less the same compiler/runtime as the last catalyst release (15.12). One notable caveat is that with AMDGPU-PRO power management seems to be overly aggressive (messed up?) -- at least for the load GROMACS generates. Uou can loose quite some performance unless you force the performance level to "high" (hint use radcard to set power_dpm_force_performance_level=high); this has been obsered on both Polaris and Fiji. See here: https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwiki.archlinux.org%2Findex.php%2FATI%23Dynamic_power_management&data=01%7C01%7Cgpoon%40gsu.edu%7Cee289917aa5a4b74dc5808d41acf7095%7C515ad73d8d5e4169895c9789dc742a70%7C0&sdata=H0FRzdUGcKtgWvVRkE7fawUX7PZtmrz%2FcwaJq7AaC%2Bo%3D&reserved=0 Cheers, -- Szilárd On Fri, Dec 2, 2016 at 4:13 PM, <melicher...@leaf.nh.cas.cz> wrote: > 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 >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists%2FGMX-Users_List&data=01%7C01%7Cgpoon%40gsu.edu%7Cee289917aa5a4b74dc5808d41acf7095%7C515ad73d8d5e4169895c9789dc742a70%7C0&sdata=Fy3ZQv%2F6Bcv0OvManZDOOLONJETh5aVB4AhtPgrRjCY%3D&reserved=0 >> before posting! >> >> * Can't post? 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