[gmx-users] SIMD options - detection program issue

[Stefano Guglielmo]

 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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