[Pw_forum] A problem with average.x

Rajan Pandey rajanpandey at gmail.com
Thu Apr 21 13:56:07 CEST 2011

My understanding is that average.x needs to be run on single processor
(serial submission) and not multiple CPUs in parallel.
So if you run average.x  as mpirun -np 1 path/to/average.x ......it should

Hope it helps!



Rajan K. Pandey, Ph.D.

Advisory Research Engineer,
Semiconductor Research & Development Center
India Systems & Technology Engineering Lab
IBM India Pvt. Ltd.
MD3 1F B354
Manyata Embassy  Business Park
Nagawara, Outer Ring Road
Bangalore - 560045, India
Phone: +91-80-28061262
Mobile: +91-9901850981
Email: rajapand at in.ibm.com
            rajanpandey at gmail.com

On Thu, Apr 21, 2011 at 4:34 PM, meysam pazoki
<m_pazoki at physics.sharif.edu>wrote:

> Dear Pwscf users
> I have a problem in using average.x,
> after DFT ground state calculations i use pp.x for saving  the V_bare + V_H
> potential in  "fermipot.dat" file.
> I want to use average.x for average the data saved in the file for
> obtaining the fermi level(follow the instruction of work_FCT example of
> espresso)
> i use the following input file for average.in:
> 1
> fermirefpot
> 1.D0
> 500
> 3
> 55.809
> where if i am not wrong,*55.809 is my lattice constant in bohr and i want
> to get 500 data finally.
> but the program average.x is steel running after two  days for a 16
> processor server and in .out file i see:
> Reading header from file  fermirefpot.dat
> the cpu is fully engaged but the memory usage is 0%!
> i think there is something wrong in my input file.*I try to change some
> parameters like "3->2 or 1"  and "500->1000 or 300" but the result is the
> same.
> i would be really grateful *if you could help me,
> Thanks indeed for your time and kindness
> Meysam*
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