[gmx-users] SIMD options - detection program issue

[Szilárd Páll]

Hi,

Good to know your system instability issues were resolved.

(As a side-note you could have tried to use elrepo which has newer kernels
for CentOS.)

The SIMD detection should however not be failing; can you please file an
issue on redmine.gromacs.org with cmake invocation, CMakeCache.txt and
CMake logs attached. Also please make sure you use the latest patch
release, that is 2019.3?

Cheers,
--
Szilárd


On Wed, Sep 18, 2019 at 9:17 AM Stefano Guglielmo <
stefano.guglielmo at unito.it> wrote:

>  Hi all,
> an update, hopefully the last one, I have been annoying you for too long.
> I decided to replace centOS with Mint 19.2. I compiled Gromacs 2019.2,
> setting -DGMX_SIMD=AUTO resulted again in the same error of compilation of
> detect program (Did not detect build CPU vendor - detection program did not
> compile - Detection for best SIMD instructions failed, using SIMD - None --
> SIMD instructions disabled). So I set manually -DGMX_SIMD to avx2_128 or
> avx2_256. The compilation worked fine and I tried to run the two
> simulations in parallel on the two gpus
> (gmx mdrun -deffnm run -nb gpu -pme gpu -ntomp 28 -ntmpi 1 -npme 0
> -gputasks 00 -pin on -pinoffset 0 -pinstride 1
> plus
> gmx mdrun -deffnm run2 -nb gpu -pme gpu -ntomp 28 -ntmpi 1 -npme 0
> -gputasks 11 -pin on -pinoffset 28 -pinstride 1)
> and in both cases the system proved stable without any crash. Maybe the old
> kernel of centos (3.10) was not that smart in managing the cpu (I also
> found some posts on the web regarding issues of threadripper 2990wx and
> centos).
> Still I can not find an explanation of the compilation error of detect
> program.
> Anyway, thanks to all of you for sharing suggestions and opinions,
> Stefano
>
>
> --
> Stefano GUGLIELMO PhD
> Assistant Professor of Medicinal Chemistry
> Department of Drug Science and Technology
> Via P. Giuria 9
> 10125 Turin, ITALY
> ph. +39 (0)11 6707178
>
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