<div dir="ltr"><div dir="ltr"><div dir="ltr">Hi! Thanks a lot for the suggestions. I tried <b>manypw.x</b> just with 2 input files to see if it works. Basically, my directory consists of (drive links of text files provided)<div><ol><li>Input 1 -- <a href="https://drive.google.com/file/d/1onemct-Wmm-f696KqjVU-IAbnkCXLULV/view?usp=sharing" target="_blank">espresso_0.in</a></li><li>Input 2 -- <a href="https://drive.google.com/file/d/1XYmpl7awLmZbBaFH--DYvcUq5wZW92AZ/view?usp=sharing" target="_blank">espresso_1.in</a></li><li>Slurm job script -- <a href="https://drive.google.com/file/d/1yB2GhGOrueWO13G8aIGC8o_EK8j9iEEa/view?usp=sharing" target="_blank">script</a> <b>(1 node, 8 tasks per node, 4 cpus per task, QE version 7.0)</b></li></ol><div>The command I run (on Compute Canada) is the following</div></div><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">srun --cpus-per-task=$SLURM_CPUS_PER_TASK manypw.x -ni 2 -i espresso</blockquote></blockquote><br><div>When I submit the job, Input 2 starts and it immediately stops with the error message as described below, and Input 1 never starts.</div><div><br></div><div>--------------------------------------------------------------------------------------------------------------<br> Program PWSCF v.7.0 starts on 2Jul2023 at 13:13:48 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI & OpenMP), running on 32 processor cores<br> Number of MPI processes: 8<br> Threads/MPI process: 4<br><br> MPI processes distributed on 1 nodes<br> path-images division: nimage = 2<br> R & G space division: proc/nbgrp/npool/nimage = 4<br> 35167 MiB available memory on the printing compute node when the environment starts<br> <br>forrtl: Operation not permitted<br>forrtl: severe (28): CLOSE error, unit 6, file "Unknown"<br>Image PC Routine Line Source <br>manypw.x 000000000152002B for__io_return Unknown Unknown<br>manypw.x 000000000151221F for_close Unknown Unknown<br>manypw.x 00000000004C6BAF Unknown Unknown Unknown<br>manypw.x 0000000000413F67 Unknown Unknown Unknown<br>manypw.x 0000000000413D12 Unknown Unknown Unknown<br><a href="http://libc-2.30.so">libc-2.30.so</a> 00002B46AD812E1B __libc_start_main Unknown Unknown<br>manypw.x 0000000000413C2A Unknown Unknown Unknown<br>srun: error: bc11237: task 0: Exited with exit code 28<br></div><div>--------------------------------------------------------------------------------------------------------------<br></div><div><br></div><div>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 <a href="https://drive.google.com/file/d/1u43HULHS6VWddnsIhqzhpkTlaCiQIJGD/view?usp=sharing" target="_blank">espresso_1.out</a>. 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.</div><div><br></div><div>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. </div><div><br></div><div>Thanks and Regards</div><div><b>Prashant Govindarajan</b></div><div><br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jun 30, 2023 at 4:34 AM Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">On 6/30/23 10:27, Pietro Davide Delugas wrote:<br>
<br>
> About the parallel execution: in QE, there is the manypw.x application <br>
> that can run many inputs in parallel.<br>
<br>
its usage is described in the header of PW/src/manypw.f90<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216<br>
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