Hi,<br>My understanding is that average.x needs to be run on single processor (serial submission) and not multiple CPUs in parallel.<br>So if you run average.x as mpirun -np 1 path/to/average.x ......it should work.<br><br>
Hope it helps!<br><br>Regards,<br>
<br>Rajan <br><br>Rajan K. Pandey, Ph.D.<br><br>Advisory Research Engineer,<br>Semiconductor Research & Development Center <br>India Systems & Technology Engineering Lab<br>
IBM India Pvt. Ltd.<br>MD3 1F B354<br>Manyata Embassy Business Park<br>Nagawara, Outer Ring Road<br>Bangalore - 560045, India<br>Phone: +91-80-28061262 <br>Mobile: +91-9901850981<br>Email: <a href="mailto:rajapand@in.ibm.com" target="_blank">rajapand@in.ibm.com</a><br>
<a href="mailto:rajanpandey@gmail.com" target="_blank">rajanpandey@gmail.com</a><br><br><br><div class="gmail_quote">On Thu, Apr 21, 2011 at 4:34 PM, meysam pazoki <span dir="ltr"><<a href="mailto:m_pazoki@physics.sharif.edu" target="_blank">m_pazoki@physics.sharif.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Pwscf users<br><br>I have a problem in using average.x, <br>after DFT ground state calculations i use pp.x for saving the V_bare + V_H potential in "fermipot.dat" file.<br>
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)<br>
i use the following input file for <a href="http://average.in/" target="_blank">average.in</a>:<br><br><br>1<br>fermirefpot<br>1.D0<br>500<br>3<br>55.809<br><br><br>where if i am not wrong,<i>55.809 is my lattice constant in bohr and i want to get 500 data finally.<br>
but the program average.x is steel running after two days for a 16 processor server and in .out file i see:<br><br>Reading header from file fermirefpot.dat<br><br>the cpu is fully engaged but the memory usage is 0%!<br>
i think there is something wrong in my input file.</i>I try to change some parameters like "3->2 or 1" and "500->1000 or 300" but the result is the same.<br><br>i would be really grateful <i>if you could help me,<br>
Thanks indeed for your time and kindness<br><font color="#888888"><font color="#888888">Meysam</font></font></i>
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