How to run Yambo in multiple cores/nodes

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How to run Yambo in multiple cores/nodes

Postby caowd » Thu Mar 06, 2014 4:07 am

Recently I am doing GW calculations of certain 2D materials and when I try to do parallel calculations by using Yambo, errors came out:

yambo : invalid option -- p

The corresponding submitted script to the PBS system is

#PBS -N dudulu
#PBS -l nodes=1:ppn=12
cd $PBS_O_WORKDIR
cp $PBS_NODEFILE node

/usr/local/mpich-1.2.7p1-ifc/bin/mpirun -np 12 -machinefile node /home/caowd/bin/yambo


This script works well in quantum-espresso, so I wonder why it fails in Yambo?
I am looking forwards to your response.
Wen-Dong Cao
Candidate for Ph.D
Department of Physics
Group of Condensed Material Theory
Tsinghua University
Beijing P.R.China
+86 010 62772784
caowd
 
Posts: 22
Joined: Mon Jan 20, 2014 4:13 am

Re: How to run Yambo in multiple cores/nodes

Postby Daniele Varsano » Thu Mar 06, 2014 7:48 am

Dear Wen-Dong Cao,
this looks to be a known problem related to mpich in certain machine. The easy solution is to use mpich2 or openmpi.
You can have a look to this post or this.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
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Re: How to run Yambo in multiple cores/nodes

Postby caowd » Sun Mar 16, 2014 4:07 am

 Thank you Daniele, I have understood my problem and fixed it by installing a new mpi as you suggested
Wen-Dong Cao
Candidate for Ph.D
Department of Physics
Group of Condensed Material Theory
Tsinghua University
Beijing P.R.China
+86 010 62772784
caowd
 
Posts: 22
Joined: Mon Jan 20, 2014 4:13 am


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