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

[Paolo Giannozzi]

Apparently the intel compiler doesn't like the instruction at line 78 of 
PW/src/manypw.f90 (other compilers don't complain), introduced for the 
reason explained above in the code. As a quick fix, just replace 
STATUS='DELETE' with STATUS='KEEP'.

Paolo


On 02/07/2023 09:41, Prashant Govindarajan via users wrote:
> 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
>  2. Input 2 -- espresso_1.in
>  3. Slurm job script -- script *(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/ 
> <http://www.quantum-espresso.org/>",
>       in publications or presentations arising from this work. More 
> details at
> http://www.quantum-espresso.org/quote 
> <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 
> <http://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 <mailto: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
>     _______________________________________________
>     The Quantum ESPRESSO community stands by the Ukrainian
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> 
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu/)
> users mailing list users at lists.quantum-espresso.org
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216