[QE-users] R: Data Parallelism and GPU Support for Quantum Espresso

[Prashant Govindarajan]

Hi! Thanks a lot for the suggestions. I tried *manypw.x*  just with 2 input
files to see if it works. Basically, my directory consists of (drive links
of text files provided)

   1. Input 1 -- espresso_0.in
   <https://drive.google.com/file/d/1onemct-Wmm-f696KqjVU-IAbnkCXLULV/view?usp=sharing>
   2. Input 2 -- espresso_1.in
   <https://drive.google.com/file/d/1XYmpl7awLmZbBaFH--DYvcUq5wZW92AZ/view?usp=sharing>
   3. Slurm job script -- script
   <https://drive.google.com/file/d/1yB2GhGOrueWO13G8aIGC8o_EK8j9iEEa/view?usp=sharing>
    *(1 node, 8 tasks per node, 4 cpus per task, QE version 7.0)*

The command I run (on Compute Canada) is the following

srun --cpus-per-task=$SLURM_CPUS_PER_TASK manypw.x -ni 2 -i espresso


When I submit the job, Input 2 starts and it immediately stops with the
error message as described below, and Input 1 never starts.

--------------------------------------------------------------------------------------------------------------
     Program PWSCF v.7.0 starts on  2Jul2023 at  13:13:48

     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);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          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      32 processor cores
     Number of MPI processes:                 8
     Threads/MPI process:                     4

     MPI processes distributed on     1 nodes
     path-images division:  nimage    =       2
     R & G space division:  proc/nbgrp/npool/nimage =       4
     35167 MiB available memory on the printing compute node when the
environment starts

forrtl: Operation not permitted
forrtl: severe (28): CLOSE error, unit 6, file "Unknown"
Image              PC                Routine            Line        Source

manypw.x           000000000152002B  for__io_return        Unknown  Unknown
manypw.x           000000000151221F  for_close             Unknown  Unknown
manypw.x           00000000004C6BAF  Unknown               Unknown  Unknown
manypw.x           0000000000413F67  Unknown               Unknown  Unknown
manypw.x           0000000000413D12  Unknown               Unknown  Unknown
libc-2.30.so       00002B46AD812E1B  __libc_start_main     Unknown  Unknown
manypw.x           0000000000413C2A  Unknown               Unknown  Unknown
srun: error: bc11237: task 0: Exited with exit code 28
--------------------------------------------------------------------------------------------------------------

I got the output file for one of the inputs as mentioned before, and it
almost reaches completion when the above error appears. The output file is
espresso_1.out
<https://drive.google.com/file/d/1u43HULHS6VWddnsIhqzhpkTlaCiQIJGD/view?usp=sharing>.
My understanding is that it starts for one of the inputs but when it
parallely tries to start the other input, it is trying to access something
that it does not have permissions. I'm not sure if this is a common error,
but I was not able to see a solution for this anywhere. What could be the
best way to resolve this? Please let me know if any further information is
required from my side.

Actually I have faced similar issues while using just pw.x and having a
'for loop' over multiple input crystals, so I thought I should find the
root cause of such errors.

Thanks and Regards
*Prashant Govindarajan*


On Fri, Jun 30, 2023 at 4:34 AM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On 6/30/23 10:27, Pietro Davide Delugas wrote:
>
> > About the parallel execution: in QE, there is the manypw.x application
> > that can run many inputs in parallel.
>
> its usage is described in the header of PW/src/manypw.f90
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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