[gmx-users] Failed tests, need help in troubleshooting

[Szilárd Páll]

Hi Cameron,

My strong suspicion is that the NVIDIA OpenCL driver/compiler simply does
not support or is buggy on Turing. I've just checked and an OpenCL build
with the latest 418 drivers and it also fails tests on Volta (which is
similar to the Turing architecture), but it passes on Pascal.

You could verify this by running make check such that only the second
Quadro GPU is utilized, e.g.
$ CUDA_VISIBLE_DEVICES=1 make check

Additionally note that performance with OpenCL on NVIDIA is in general
significantly lower than with CUDA both because NVIDIA's OpenCL support is
rather poor and also some features are not yet fully functional on NVIDIA
OpenCL (that do work on AMD). Hence, if performance matters, e.g.
GPU-accelerated production runs, CUDA is admittedly the better option.

--
Szilárd


On Fri, Apr 26, 2019 at 9:47 AM Cameron Fletcher (CF) <
circumflex at disroot.org> wrote:

> Hi Szilárd,
>
> I am using a Intel Xeon W-2145,
> GPU: Nvidia RTX 2080TI and Nvidia P400
>
>
> cmake log:
>
> https://raw.githubusercontent.com/circumflex-cf/logs/master/cmake_2019-04-23.log
>
> make log:
>
> https://raw.githubusercontent.com/circumflex-cf/logs/master/make_2019-04-23.log
>
> make check logs:
>
> https://raw.githubusercontent.com/circumflex-cf/logs/master/makecheck_2019-04-23.log
>
> Also here is one the regression tests that failed.
> https://github.com/circumflex-cf/logs/tree/master/orientation-restraints
>
>
> --
> CF
>
> On 23/04/19 5:39 PM, Szilárd Páll wrote:
> > Hi Cameron,
> >
> > I meant any log file from a run with the hardware + software combination.
> > The log file contains hardware and software detection output that is
> useful
> > in identifying issues.
> >
> > Do the unit tests pass?
> >
> > --
> > Szilárd
> >
> >
> > On Tue, Apr 23, 2019 at 12:38 PM Cameron Fletcher (CF) <
> > circumflex at disroot.org> wrote:
> >
> >> Hello Szilárd,
> >>
> >> Do you mean log files created in each regression test?
> >>
> >> On 23/04/19 3:43 PM, Szilárd Páll wrote:
> >>> What is the hardware you are running this on? Can you share a log file,
> >>> please?
> >>> --
> >>> Szilárd
> >>>
> >>>
> >>> On Mon, Apr 22, 2019 at 9:24 AM Cameron Fletcher (CF) <
> >>> circumflex at disroot.org> wrote:
> >>>
> >>>> Hello,
> >>>>
> >>>> I have installed gromacs 2019.1 on CentOS 7.6 .
> >>>> While running regressions tests 2019.1 certain tests are failing with
> >>>> errors.
> >>>>
> >>>> I have attached list of some failed tests.
> >>>>
> >>>>
> >>>> Since I am using gcc compilers and openmpi from openhpc repositories
> >>>> the below command was used for cmake.
> >>>>
> >>>>         cmake ..
> >>>> -DCMAKE_C_COMPILER=/opt/ohpc/pub/compiler/gcc/7.3.0/bin/gcc
> >>>> -DCMAKE_CXX_COMPILER=/opt/ohpc/pub/compiler/gcc/7.3.0/bin/c++
> >>>> -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=on -DGMX_GPU=on -DGMX_USE_OPENCL=on
> >>>>
> >>>> cmake version: 3.13.4
> >>>> gcc version: 7.3.0
> >>>> openmpi3 version: 3.1.0
> >>>>
> >>>>
> >>>> What should I be doing further for more troubleshooting.
> >>>>
> >>>>
> >>>> --
> >>>> CF
> >>>>
> >>>> --
> >>>> Gromacs Users mailing list
> >>>>
> >>>> * Please search the archive at
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> >>>> posting!
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> >>
> >>
> >> --
> >> CF
> >> --
> >> Gromacs Users mailing list
> >>
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> >> posting!
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