To: Quantum ESPRESSO users Forum
mailto:users@lists.quantum-espresso.org>>;
Abdulla Bin Afif mailto:abdulla.bina...@ntnu.no>>
Subject: Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine
divide_et_impera (1):
Dear Abdulla,
No need to run on 1 processor. The error is caused by t
>From: Michal Krompiec
>Sent: Monday, May 4, 2020 1:05 PM
>To: Quantum ESPRESSO users Forum ;
>Abdulla Bin Afif
>Subject: Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine
>divide_et_impera (1):
>
>Dear Abdulla,
>No need to run on 1 processor. The error is caused by the
Dear Abdulla,
No need to run on 1 processor. The error is caused by the fact that
the number of k-points (1) is not divisible by the number of MPI pools
(4 in your case). Run with -npool 1 instead of -npool 4.
Best,
Michal Krompiec
Merck KGaA
On Mon, 4 May 2020 at 11:59, Offermans Willem wrote:
Dear Abdulla and Quantum Espresso friend,
From the error message you showed I got the impression that there is something
wrong in the way
you run mpi. If you run parallel along kpoints (111), then some nodes will be
workless.
Run on 1 processor (not parallel) and the error message might
Hi QE community members,
When I conduct scf calculation on an organometallic TMA (trimethylaluminium),
it shows an error.
For molecules we consider Kpoints 11100, with this its gives the below error
and when the Kpoints are changed to 33300 there is no error, I am not sure why
it's not
