[gmx-developers] Branches w/working OpenCL support
mark.j.abraham at gmail.com
Thu Jun 25 23:36:42 CEST 2015
That's great to hear, Mirco.
A message to stdout before and after compilation does sound like a good
idea, so users waiting on the terminal know that this is normal.
On Thu, Jun 25, 2015 at 11:09 PM Mirco Wahab <
mirco.wahab at chemie.tu-freiberg.de> wrote:
> On 25.06.2015 17:02, Mark Abraham wrote:
> > I got local access to a machine with two AMD GPUs, and ran into the same
> > initialization issues I'd seen with Nvidia runtimes, so I have updated
> > https://gerrit.gromacs.org/4314 so that in 5.1 GROMACS will never use
> > more than one OpenCL device per node. We can probably fix that in the
> > longer term, but it seems like issues of host-side concurrency are not
> > treated in the OpenCL standard (or at least the implementations we've
> > targeted), and we didn't do a good enough job of anticipating and
> > managing that.
> In this moment I completed compilation and run some first tests on
> my AMD box (AMD Phenom II X6 1090t + R9-270X Pitcairn GCN 1.1).
> I fetched refs/changes/14/4314/38 against the current git master,
> compilation (VS 2013/MSVC 18.00.31101, AMD App-SDK 3.0.0-beta)
> went smooth, not a single error (built against a local fftw 3.3.3),
> so that looks really promising ...
> First run tests (for posting the status here):
> - single water box (2916 SPC)
> - NVT + RF ok.
> - NVT + PME ok.
> - NPT + RF ok.
> - NPT + PME ok.
> All runs did complete without any problem!
> Run times are promising too on this
> very small system (ns/day):
> cpu only - rf/npt: 32.482, pme/npt: 20.971
> cpu/gpu - rf/npt: 63.530, pme/npt: 51.429
> rf/nvt: 64.001, pme/nvt: 51.125
> The gpu kernels do get compiled in this version
> at the start of every run and are located in the
> %TEMP% directory - and deleted after loading, So they
> are not longer cached/stored. The time for gpu kernel
> compilation is >30 sec on this box (maybe this rewards
> an extra message). The structure of this file is
> (looks like) an ELF-binary?
> As it looks, the OpenCL extension could be a
> very useable attribute for Gromacs users. I'm
> Thanks & Regards
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