Rémi Lacroix

Hi @OhadRubin, The QoS settings are not defined in `slurm.conf`. What would you like to know exactly? Rémi IDRIS User Support Team

The output of `sacctmgr show qos -P`: ``` Name|Priority|GraceTime|Preempt|PreemptExemptTime|PreemptMode|Flags|UsageThres|UsageFactor|GrpTRES|GrpTRESMins|GrpTRESRunMins|GrpJobs|GrpSubmit|GrpWall|MaxTRES|MaxTRESPerNode|MaxTRESMins|MaxWall|MaxTRESPU|MaxJobsPU|MaxSubmitPU|MaxTRESPA|MaxJobsPA|MaxSubmitPA|MinTRES qos_cpu-dev|80|00:00:00|||cluster|||1.000000|cpu=96000|||||||||02:00:00|cpu=10240||10|cpu=10240||| qos_gpu-dev|80|00:00:00|||cluster|||1.000000|cpu=10240,gres/gpu=512|||||||||02:00:00|cpu=640,gres/gpu=32||10|cpu=640,gres/gpu=32||| qos_cpu-t3|50|00:00:00|||cluster|||1.000000|||||||cpu=40960|||20:00:00|cpu=96000||10000|cpu=96000||| qos_gpu-t3|50|00:00:00|||cluster|||1.000000|||||||cpu=10240,gres/gpu=512|||20:00:00|cpu=20480,gres/gpu=1024||10000|cpu=20480,gres/gpu=1024||| qos_cpu-t4|40|00:00:00|||cluster|||1.000000|cpu=10240||||||cpu=320|||4-04:00:00|cpu=2560|||cpu=2560||| qos_gpu-t4|40|00:00:00|||cluster|||1.000000|cpu=10240,gres/gpu=512||||||cpu=3600,gres/gpu=180|||4-04:00:00|cpu=3600,gres/gpu=180|||cpu=3600,gres/gpu=180||| ```

I'm not an ADIOS expert, I guess it depends if ADIOS2 will act as a replacement for ADIOS. If it does, it is probably not a problem to use ADIOS2...

Am I the only one to run into this issue? I don't think there are anything specific with our NVIDIA SDK install.

Thanks for your feedback on this! > MKL doesn't work with NVIDIA SDK (workaround: use other BLAS backend) It does work but you cannot test the libraries one by one...

Hi, > The only solution that comes to my mind would be to have a third value, e.g. `yes/no/ifavailable`, and use `ifavailable` as a default instead of `yes`. In this...

Dear Carlo, Thanks for your answer! > my guess is that if all the replica run on the same node, still they try to use all the same GPU This...

> Ok, so another thing I can think is that maybe the GPU assigned to a replica by plumed does not correspond to gpu used by the corresponding gromacs replica,...

> Gromacs might not have used the same binding logic as the one I set manually for SAXS GPU That's correct, Gromacs seems to be using some weird binding I...

Hi, Thanks for the feedback, will you report that to pymatgen so that the patch is integrated upstream?