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.gianno...@uniud.it <mailto:paolo.gianno...@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
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/
<http://www.max-centre.eu/>)
users mailing list users@lists.quantum-espresso.org
<mailto:users@lists.quantum-espresso.org>
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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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
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 (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
