[Q-e-developers] ELPA and QE

[nicola varini]

Hi Filippo, it's a bug in the mkl implementation of scalapack rather 
than QE itself.

This is the thread:
https://software.intel.com/en-us/forums/intel-clusters-and-hpc-technology/topic/634884

The workaround was to recompile with ELPA.

Unfortunately it's a little bit subtle because it's happening after ~30 
minutes of MD simulation.

Nic


On 09/22/2016 04:40 PM, Filippo SPIGA wrote:
> On Sep 22, 2016, at 3:20 PM, nicola varini <nicola.varini at epfl.ch> wrote:
>> This bug of the installation procedure should be fixed in the next release.
> Andreas (ELPA developer) did not provide me a date for the next release. So ELPA is very much an experimental feature until they have a more clear and regular release cycle.
>
>
>> Also, if you find a bug by using mkl scalapack during the diagonalization with the error:
>>
>> Fatal error in PMPI_Cart_sub: Other MPI error, error stack:
>>   PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fced, remain_dims=0x7ffe8e4e1f68, comm_new=0x7ffe8e4e1ec0) failed
>>   PMPI_Cart_sub(178)...................:
>>   MPIR_Comm_split_impl(270)............:
>>   MPIR_Get_contextid_sparse_group(1330): Too many communicators (5/16384 free on this process; ignore_id=0)
>>   Fatal error in PMPI_Cart_sub: Other MPI error, error stack:
> Can you report more details about this bug? It is better to track and reproduce errors like this one so maybe we have a chance to fix them as well!
>
> --
> Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org
>
>
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-- 
Nicola Varini, PhD

Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
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Nicola Varini