[QE-users] MPI error using using simple.x

[Michal Krompiec]

Dear Anibal,
It is very likely that you are running out of memory.
Best,
Michal Krompiec
Merck KGaA


On Tue, 15 Sep 2020 at 13:42, Anibal Thiago Bezerra <
anibal.bezerra at unifal-mg.edu.br> wrote:

> Dear Quantum Espresso Users and Developers,
>
> I'm using simple.x to get the dielectric function for a gold-Aluminium
> alloy. With pure systems (Au and Al), I had no problems at all. For the
> alloy, the supercell has 12 atoms and the calculation ran with the
> parameters similar to the ones in the example. However, I got an
> anisotropic response. I already evaluate such a structure using epsilon,
> and it returned isotropic dielectric function as expected for a cubic
> lattice (I had to use as many k-point as I could do the calculation - for a
> coarse grid, epsilon.x returned anisotropic response too).
>
> Therefore, I increased the k-point (from 20 20 20 to 30 30 30, and to 40 40
> 40) in the simple.x and simple_ip.x calculations, and I failed. Simple.x
> finished the calculations with no errors (at least no error messages). The
> simple_IP, however, was abruptly finished by the MPI manager with the
> following message:
>  k-point block:         1093
>
>
> ===================================================================================
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> =   PID 13719 RUNNING AT quantum01=   EXIT CODE: 9
> =   CLEANING UP REMAINING PROCESSES
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
> ===================================================================================
>    Intel(R) MPI Library troubleshooting guide:
> https://software.intel.com/node/561764
>
> ===================================================================================
> After a kick search, I've found that such kind of error occurs when some
> an exception like division by zero happens. I've tried to tweak the
> parameters, the number of bands (I increased the number of bands, I used
> the same number of bands as the KS-states, I tried to use the non-local
> commutator, I increased the parameter s, and also decreased it). Hence, I
> had no success.
>
> Do you have any hint? Any workaround?
>
> Thanks a lot for your help!!
>
> Best!
>
> Anibal Bezerra
> The Federal University of Alfenas
> Alfenas
> Brazil
> _______________________________________________
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