[gmx-developers] Branches w/working OpenCL support
pall.szilard at gmail.com
Tue Jun 9 21:34:43 CEST 2015
Thanks for running the tests and sharing the logs. Performance looks
reasonable and based on your log file it looks like the large OpenCL
runtime overhead I observed on Linux is not present on Windows.
On Sun, Jun 7, 2015 at 12:23 PM, Mirco Wahab
<mirco.wahab at chemie.tu-freiberg.de> wrote:
> Hi Szilard,
> On 31.05.2015 22:15, Szilárd Páll wrote:
>> Use the version in review on gerrit I linked above, that's the most up
>> to date code.
> I completed some tests using an AMD device (Pitcairn-GPU,
> Radeon R9-270X), and used adh_cubic_vsites, rnase_cubic, and
> villin_vsites from the "gromacs acceleration page".
> So far, the simulations appear to run stable and deliver correct
> results if *no pressure coupling* is used. As I noted already with
> the NV opencl test, this affects the AMD opencl implementation too:
> pressure coupling just don't work so far.
> Compilation: there needs to be an additional include of
> #include <algorithm> in src/gromacs/gmxana/gmx_wham.cpp
> in order to provide std::min/max for VC. Another problem
> is the use of binary numerals in src\gromacs\listed-forces\bonded.cpp,
> which are C++14. Maybe these could be written in hexadecimal
> numerals in order to avoid problems w/non C++14-compilers?
I can't comment much on these, but I don't think we should be using C++14 code.
> Pressure coupling: Depending on the simulation setup w/pressure
> coupling, gmx will either crash immediately (when using pme) or
> continuously enlarge the volume (eg. when using rf + berendsen).
Yeah, that should not happen. I did very brief testing, and my guess
is that something is wrong with the shift forces during non-energy
> I put the log files an a host, these include log files and
> input for a very simple spc water system w/pressure coupling
> (which doesn't work w/opencl but works perfectly using -nb cpu).
> short overview:
> cpu/pme: 5.738, gpu/pme: 17.421
> cpu/rf: 7.913, gpu/rf: 26.344
> cpu/pme: 15.001, gpu/pme: 39.363
> cpu/rf: 24.729, gpu/rf: 59.179
> cpu/pme: 124.86, gpu/pme: 284.213
> cpu/rf: 151.05, gpu/rf: 310.794
> cpu/pme/npt: 20.00 gpu/pme/npt: n/a
> cpu/pme/nvt: 21.65 gpu/pme/nvt: 52.05
> How is the current status for the planned inclusion of
> opencl into a gromacs release?
I can't comment on that, there are a few issues (including this
pressure bug) that need to be solved before merge can be considered.
Hopefully somebody will have time to look at these.
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