[ase-users] Abinit paralel

[SKLENARD Benoit 242444]

Dear Filip,

 

You should set the parallelization keywords using calc.set(). For example, a calculation on 16 cores with 2 cores for k-points and 8 for FFT:

calc = Abinit (... )

calc.set(paral_kgb=1, npkpt=2, npfft=8)

 

On the other hand, your command to run abinit should be changed to, for example: mpirun abinit < PREFIX.files >& PREFIX.log

 

Regards,

 

Benoît

 

De : ase-users-bounces at listserv.fysik.dtu.dk [mailto:ase-users-bounces at listserv.fysik.dtu.dk] De la part de Filip Formalik
Envoyé : mercredi 23 mars 2016 12:00
À : ase-users at listserv.fysik.dtu.dk
Objet : [ase-users] Abinit paralel

 

Hi,

 

How can I run abinit paralel using ASE?

 

Best wishes,

-- 

Filip Formalik

+48530491468

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