[QE-developers] Problem with parallel phonon calculation in quantum-espresso/6.2.1

[Armin Taheri]

Hello,


I just want to report a problem I am dealing with in quantum-espresso/6.2.1. I used the following commands to run a parallel phonon calculation:


1-mpirun -np 40  pw.x -nk 2  < scf.in > scf.out

2-mpirun -np 320  ph.x -ni 8 -nk 2  < ph.in > ph.out

3-mpirun -np 40  ph.x -nk 2  < ph.in > ph.out


I used recover=.true. command for the last simulation. However, I am getting the following error in the ph.out output:



     Program PHONON v.6.2 (svn rev. 14038) starts on  4May2018 at 12:40:33

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      80 processor cores
     Number of MPI processes:                40
     Threads/MPI process:                     2

     MPI processes distributed on     1 nodes
     K-points division:     npool     =       2
     R & G space division:  proc/nbgrp/npool/nimage =      20

     Reading data from directory:
     ./_ph0/beta-arsenene.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          56      45     14                 8416     6017    1088
     Max          57      47     15                 8431     6025    1109
     Sum        1135     913    295               168399   120441   21889


     negative rho (up, down):  2.474E-05 0.000E+00

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_readin (1):
     pw.x run with a different number of processors. Use wf_collect=.true.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_readin (1):
     pw.x run with a different number of processors. Use wf_collect=.true.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_readin (1):
     pw.x run with a different number of processors. Use wf_collect=.true.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_readin (1):
     pw.x run with a different number of processors. Use wf_collect=.true.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

I do not know why I am getting this error as the number of processors for pw.x and ph.x are the same (command 1 & 3). I will really appreciate if you let me know if this is a bug or i am doing something wrong. Below is also first lines of the pw.x output. I highlighted the number of processors:

 Program PWSCF v.6.2 (svn rev. 14038) starts on  3May2018 at 15:31:57

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      80 processor cores
     Number of MPI processes:                40
     Threads/MPI process:                     2

     MPI processes distributed on     1 nodes
     K-points division:     npool     =       2
     R & G space division:  proc/nbgrp/npool/nimage =      20
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3


Best regards,

- Armin














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