[gmx-users] SMD options

Stefano Guglielmo stefano.guglielmo at unito.it
Wed Sep 11 17:22:27 CEST 2019

 Hi all,
following my previous post regarding anomalous behavior of gromacs on
running with two gpus, I have some new elements to add.
I tested the workstation with two tools for gpu and cpu I found on the web
(gpu_burn and stress); I ran the two of them at the same time for two hours
pushing both gpus (2 x 250 W) and cpu (250 W), and no error reports or
overheating have resulted, so I would say that the hardware seems to be
Despite this, I found something that probably could be not normal during
gromacs compilation: setting -DGMX_SIMD=AUTO, results in "SIMD
instructions:  NONE"; in this condition I can run gromacs without any
unexpected crash, even though a little less efficiently; setting -DGMX_SIMD
to AVX_256, AVX2_128 and AVX2_256 produces clean compilation and
installation (with all the tests passed), but on running the sudden turning
off happens in the conditions I had described in the previous posts
(gmx mdrun -deffnm run -nb gpu -pme gpu -ntomp 28 -ntmpi 1 -npme 0
-gputasks 00 -pin on -pinoffset 0 -pinstride 1
gmx mdrun -deffnm run2 -nb gpu -pme gpu -ntomp 28 -ntmpi 1 -npme 0
-gputasks 11 -pin on -pinoffset 28 -pinstride 1)
Do you think that there could be a relationship between SIMD options
setting and the crash of the system? Does anyone have any idea about the
reason why gromacs does not seem to automatically recognize any options for
my AMD threadripper? Can there be any solutions for this?
Thanks again

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