[Pw_forum] QE v.5.0.2: the openmpi parallel problem

[Giovanni Cantele]

On 03 Apr 2014, at 17:01, yjunwei2012 <yjunwei2012 at 163.com> wrote:

> Dear all user:
>    When I run a example (ecut.40.in) with openmpi,the run command in terminal as this: mpirun -np 8 pw.x <ecut.40.in> ecuttest.40.out. To my surprise, in the output file, the same information show 8 times, though the cpu is 100%.
>     I do not know whether the QE5.0.2 have a parallel version, if no, how can I make my QE5.0.2 run parallel jobs? I have installed gcc4.4.7,gcc-c++,gcc-gfortran ,openmpi-1.6.5 and QE5.0.2 on the centos6.5.
>     Thank you very much!
>  
>     JWY
>  
> 2014-04-03
> yjunwei2012
> <ecut.40.in><ecuttest.40.out>_______________________________________________
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Of course, QE ANY.VERSION does run in parallel. However, it seems that the compilation of the parallel executable did fail
in your case. Indeed, you can read in your output “Serial version”. That could explain the strange 8-times-replicated output,
due to the fact that you run 8 tasks of the SAME serial executable, rather than split a parallel executable into 8 tasks!!

You should first verify your installation, e.g. if a parallel environment was detected. At this purpose, check 
espresso-5.0.2/install/config.log

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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