[QE-users] about the ph.x serial (MPI) execution

Gang Yang gang.yang at ec-lyon.fr
Mon Dec 13 13:20:46 CET 2021


Dear QE team and users: 

I am doing phonon dynamics calculation using QE V6.8 in my personal laptop. I installed openmpi 4.1.1 and QE V6.8(QE based on intel compiler using intel mkl library) . 
after PWscf calculation, when i try to carry on " mpirun np 6 ph.x<AAA.ph.in>xxx.ph.out" . i found the ph.x calculation is very slowly for 10 atoms. it needs few days in my personal laptop (6 core i7, 128G RAM) 
i doubt that it was running np copies of the same process. 
meanwhile. i found that if i simply use " pw.x -i AAA.in> AAA.out " instead of " mpirun np 6 pw.x<AAA.in> AAA.out. the calculation speed is very fast in my personal laptop. 
but if I using ph.x -i or just ph.x<AAA.ph.in>AAA.ph.out instead " mpirun np 6 ph.x<AAA.ph.in>xxx.ph.out" 
some error will happen after a succeful Pwscf calculation. ( the prefix and outdir is same for the pw.x and ph.x input file) 

So, my question is that does ph.x support serical (MPI) running? how can I speed up ph.x computing? 
Thank you very much. 

Yang Gang 
Institut des Nanotechnologies de Lyon (INL) - UMR5270 
Ecole Centrale de Lyon 
36, Avenue Guy de Collongue 
69 134 Ecully Cedex 
Tél.: +33 (0)7 64 83 01 70 

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