[Thermo_pw-forum] Problem in running thermo_pw.x

[Andrea Dal Corso]

On Tue, 2015-12-15 at 11:51 +0530, Barnali Bhattacharya wrote:
> Dear Sir/Madam
> 
> 
> 
>         I am trying to use thermo_pw as a tool of quantum espresso for
> elastic constant calculation. I want to run thermo_pw.x in one node of my
> machine containing 1 processor with 8 cores.
> 
> 
> 
> After entering the node I am trying to run with the following command
> 
> 
> 
> "mpirun -np 1 /home/Utpal/apps/espresso/espresso-5.2.1/bin/thermo_pw.x |tee
> si.elestic.out
> 
> 
> 
> 
> 
> "................................................
> 
> 
> 
>  Parallel version (MPI & OpenMP), running on      8 processor cores
> 
>      Number of MPI processes:                 1
> 
>      Threads/MPI process:                     8
> 
> ................................................
> 
> 
> 
> But the "top" command do not shows any thermo_pw.x running
> 
> 
> 
> Again when I am trying to run with the following command
> 
> 
> 
> 
> 
> "mpirun -np 6 /home/Utpal/apps/espresso/espresso-5.2.1/bin/thermo_pw.x -ni
> 2 |tee si.elestic.out
> 
> 
> 
>  The program automatically taken 48 processor cores as-
> 
> 
> 
> "................................................
> 
> 
> 
>  Parallel version (MPI & OpenMP), running on      48 processor cores
> 
>      Number of MPI processes:                 6
> 
>      Threads/MPI process:                     8
> 
>      path-images division:  nimage    =       2
> 
>      R & G space division:  proc/nbgrp/npool/nimage =       3
> 
> ................................................
> 
> 
> 
> and the "top" command shows only five thermo_pw.x running
> 
> 
> 
> .........................
> 
> 21122 Utpal     20   0  138m 8948 3736 R 100.0  0.2   5:01.28
> hermo_pw.x
> 
> 
> 21121 Utpal     20   0  138m 7424 3756 R 99.7  0.2   5:01.35
> thermo_pw.x
> 
> 
> 21123 Utpal     20   0  138m 7392 3724 R 99.7  0.2   5:01.19
> thermo_pw.x
> 
> 
> 21124 Utpal     20   0  138m 7428 3760 R 99.7  0.2   5:01.38
> thermo_pw.x
> 
> 
> 21125 Utpal     20   0  138m 7404 3736 R 99.7  0.2   5:01.20 thermo_pw.x
> 
> ................................
> 
> 
> 
> I am totally confused. Furthermore my program remains in the same situation
> for three days without any error.
> 
> 
> 
>  Could you please guide how can I use only 8 cores for thermo_pw.x run?

This is not a problem of thermo_pw. You have to ask your system
administrator how to use mpirun and how to compile the code to use the
parallel features of your cluster. From this point of view thermo_pw
works as pw.x of QE. If you can run pw.x on 8 cores the same command
will work for thermo_pw. 

Try to run the examples before doing a serious calculation. Example 13
shows a test of the elastic constant calculation and should take about
one minute.

Andrea

> 
> 
> 
> Thanking you.
> 
> 
> 
> Sincerely
> 
> Barnali Bhattacharya
> 
> PH.D student
> 
> Assam University
> 
> 
> 
> 
> 
> 
> 
> 
> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it