[QE-users] SCF not converging in QE6.3 (but it does so in, QE6.0)
pdelugas at sissa.it
Thu Jan 31 18:20:01 CET 2019
I should have read the guide before answering, sorry Guido,
I surely would have been more helpfull
following the indications that the cineca module qe/6.3_knl prints
out when it is loaded and using the bind-cpu option of srun
srun --bind-cpu=cores pw.x < pwin > pwout
the 6.3 works smoothly also for cpu-per-task=2 and tasks-per-node=68
On 31/01/19 14:41, Guido Fratesi wrote:
> Dear Pietro, Paolo and Davide,
> thank you for your hints. Indeed by changing the number of CPUs the
> calculation *may* converge also with QE6.3. For example:
> 2pools-x-34cpus-x-2omp (ie #MPIxOpenMP cores = #cpus)
> are OK, but
> 2pools-x-68cpus-x-1omp (ie #MPIxOpenMP cores = #cpus)
> does not converge again, although I'm not asking for more tasks than
> cpus (see Pietro's comment). Also, KNL nodes in A2 should support
> hyperthreading (4x)
> so I would not expect that asking for a number of threads that is
> twice the number of allocated cpu's would be a problem - nor it is for
> QE6.0 and for the inputs with the molecule/surface.
> I though this could be related to the size of the system since I had
> no problems with the heavier molecule/surface case; however, the
> problem is also present for larger, clean-Au(111), unit cells.
> I can now circumvent the issue, thank you. I'd also be curious to know
> what is the reason...
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