<div dir="ltr">Hi Mirco,<br><br>Thanks very much for the help testing!<br><br><div class="gmail_quote"><div dir="ltr">On Sun, Jun 7, 2015 at 12:23 PM Mirco Wahab <<a href="mailto:mirco.wahab@chemie.tu-freiberg.de">mirco.wahab@chemie.tu-freiberg.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Szilard,<br>
<br>
On 31.05.2015 22:15, Szilárd Páll wrote:<br>
> [...]<br>
> <a href="https://gerrit.gromacs.org/#/c/4314/" target="_blank">https://gerrit.gromacs.org/#/c/4314/</a><br>
> Use the version in review on gerrit I linked above, that's the most up<br>
> to date code.<br>
>[...]<br>
<br>
I completed some tests using an AMD device (Pitcairn-GPU,<br>
Radeon R9-270X), and used adh_cubic_vsites, rnase_cubic, and<br>
villin_vsites from the "gromacs acceleration page".<br>
<br>
So far, the simulations appear to run stable and deliver correct<br>
results if *no pressure coupling* is used. As I noted already with<br>
the NV opencl test, this affects the AMD opencl implementation too:<br>
pressure coupling just don't work so far.<br></blockquote><div><br></div><div>I believe the same GPU auto-tuning bug that was fixed for 5.0.2 may be to blame here. (The OpenCL branch fork preceded this fix.) I have uploaded a possible fix in patch set 21 at the above link. I'll plan to test it ~Wednesday, but don't have time now.</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Compilation: there needs to be an additional include of<br>
#include <algorithm> in src/gromacs/gmxana/gmx_wham.cpp<br>
in order to provide std::min/max for VC. Another problem<br>
is the use of binary numerals in src\gromacs\listed-forces\bonded.cpp,<br>
which are C++14. Maybe these could be written in hexadecimal<br>
numerals in order to avoid problems w/non C++14-compilers?<br>
<br>
Pressure coupling: Depending on the simulation setup w/pressure<br>
coupling, gmx will either crash immediately (when using pme) or<br>
continuously enlarge the volume (eg. when using rf + berendsen).<br></blockquote><div><br></div><div>Hmm, not sure any more if RF can trigger the issue I've fixed above, but testing will show!</div><div><br></div><div>Mark</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
I put the log files an a host, these include log files and<br>
input for a very simple spc water system w/pressure coupling<br>
(which doesn't work w/opencl but works perfectly using -nb cpu).<br>
<a href="http://spule.compch.tu-freiberg.de/~wahab/gromacs/gmx_opencl_2015-06_szilard.zip" target="_blank">http://spule.compch.tu-freiberg.de/~wahab/gromacs/gmx_opencl_2015-06_szilard.zip</a><br>
<br>
short overview:<br>
<br>
adh_cubic_vsites<br>
cpu/pme: 5.738, gpu/pme: 17.421<br>
cpu/rf: 7.913, gpu/rf: 26.344<br>
<br>
rnase_cubic<br>
cpu/pme: 15.001, gpu/pme: 39.363<br>
cpu/rf: 24.729, gpu/rf: 59.179<br>
<br>
villin_vsites<br>
cpu/pme: 124.86, gpu/pme: 284.213<br>
cpu/rf: 151.05, gpu/rf: 310.794<br>
<br>
(water_small_npt/nvt)<br>
cpu/pme/npt: 20.00 gpu/pme/npt: n/a<br>
cpu/pme/nvt: 21.65 gpu/pme/nvt: 52.05<br>
<br>
<br>
How is the current status for the planned inclusion of<br>
opencl into a gromacs release?<br>
<br>
Regards,<br>
<br>
M.<br>
<br>
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