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.guglie...@unito.it> Date: mer 11 set 2019 alle ore 17:17 Subject: SMD options To: <gromacs.org_gmx-users@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 <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Mail priva di virus. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#m_-7114857415897320041_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> -- 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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.