[gmx-users] Fwd: SIMD options

[Stefano Guglielmo]

I apologize for the mistake, there was a typo in the object that could be
misleading, so I re-post with the correct object,
sorry.

---------- Forwarded message ---------
Da: Stefano Guglielmo <stefano.guglielmo at unito.it>
Date: mer 11 set 2019 alle ore 17:17
Subject: SMD options
To: <gromacs.org_gmx-users at maillist.sys.kth.se>


Hi all,
following my previous post regarding anomalous crashing of the system on
running gromacs on 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
stable.
Despite this, I found something that perhaps 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
plus
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
Stefano
PS: the workstation is running with centOS 7 and aThreadripper 2990WX cpu.

-- 
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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-- 
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