[gmx-developers] Branches w/working OpenCL support

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Sun May 31 16:25:12 CEST 2015

After getting an unused ATI card, I tried installing
gromacs-opencl from streamcomputing (2015-05-30) on
a windows 8 box.

After fixing two very small problems, I got it compiled
smoothly w/VS 2013 (VC12) and linked against ATI's actual

The resulting mdrun now identifies itself as  "VERSION 5.1-dev"
and is, to my complete bafflement, able to run the "official"
gromacs benchmarks with speedups known from comparable NV cards
without experiencing a single crash. Great work!

Timings for this fairly old CPU/GPU combination:
  System: Windows-8/x64, VS 2013, APP-SDK 3.0.0-beta,
    CPU - AMD Phenom2-X6 1100t (SSE2),
    GPU - R9-270X (Pitcairn, OpenCL 1.2 AMD-APP)

  rnase-cubic (ns/day):
  RF:  CPU -  24.9    CPU/GPU -  58.8
  PME: CPU -  14.7    CPU/GPU -  37.1

  villin-vsites (ns/day):
  RF:  CPU - 150.5    CPU/GPU - 392.7
  PME: CPU - 212.0    CPU/GPU - 284.2

Q: In the streamcomputing-version one can find a opencl.md and
a OpenCLTODOList which date back to 2015-02, and the opencl-
sources (*ocl.*), but where are ocl-related files in the
gromacs tree or what special branch contains these? I'd
like to test these on a windows box and share the outcome.



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