Error while calculating kgmap

[mdogan]

Hello,

I am running EPW 5.3.0 and I get the following error:

Code: Select all

     Calculating kgmap

     Progress kgmap: ########################################
     kmaps        :      0.02s CPU      0.20s WALL (       1 calls)
     Estimated size of gmap: ngxx =  260
     Symmetries of Bravais lattice:  16
     Symmetries of crystal:          16

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 110502 RUNNING AT c161-003
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

I haven't been able to find this error reported in the forum before, but it might be something obvious that I'm missing due to my lack of experience with the code. Any clues will be greatly appreciated. Please find the relevant files at [https://www.dropbox.com/sh/j6ekap9w2zau ... qsa9a?dl=0].

Best,
Mehmet Dogan

[hpaudya1]

Hi Mehmet,

Could you please check your "dvscf_dir = './save'". Is the path correct? Is the directory contains all the required files (dyns, dvscfs, and patterns)?

Best,
Hari Paudyal

[mdogan]

Hi Hari,

Yes, that directory includes all the scf.dyn_q* and scf.dvscf_q* files, and has a "scf.phsave" directory which includes all the patterns.*.xml files.

Best,
Mehmet

[hlee]

Dear Mehmet:

Program EPW v.5.3.0 starts on 3Dec2020 at 9:41:48

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 64 processors

MPI processes distributed on 4 nodes
K-points division: npool = 32
R & G space division: proc/nbgrp/npool/nimage = 2
Fft bands division: nmany = 1

The official version of EPW can't use the parallelization over plane waves.
You should use the number of pools (npool) equal to the number of cores (processors).

Sincerely,

H. Lee

[mdogan]

Dear H. Lee,

Thank you very much, that seems to have fixed it!

Best,
Mehmet