I'm working on an i7 laptop with the parallel version of Quantum ESPRESSO (8 processors are running). I ran a post-processing calculation by pp.x -in ppinput.in > ppoutput.out and the following input:

nx=101, ny=101, nz=101,

The ppoutputfile.txt file was generated very quickly but the rocksalt.xsf file is not generated yet, knowing that it is been 9 hours now and the operation did not complete yet . When I open the ppoutput.out file it is written in the last line Writing data to be plotted to file rocksalt.xsf .

Is it normal that the calculation still did not complete till now?

  • 1
    $\begingroup$ +1. I just want to clarify some things. Since you're using 8 processors, does your laptop have 8 cores, or is it quad-core (4-core) machine with 8 threads? Could you give us some more information about your laptop (e.g. check the generation of your CPU here and the amount of RAM and disk space available, and what other things are running at the same time, perhaps a "system monitor" output would also be helpful to show how much CPU and RAM are currently being used). Have any output files been modified in the last 9 hours? Which & when? $\endgroup$ Feb 13, 2023 at 17:27
  • $\begingroup$ @NikeDattani it is i7- 10th generation. it have 8 cores, 16 threads. My available RAM is 11Gi, and there are no other things running on the computer, i am using it just for running simulations. When I went to sytem monitor-->Processes, under the process name pp.x that i`m running i found that CPU=6% and memory=10.8 MiB (This line is repeated 8 times ). It is 1day now and the simulation still did not complete yet $\endgroup$
    – Camilla
    Feb 14, 2023 at 8:54
  • $\begingroup$ I just realized that the folder that contains the file that i am running is in my 32Gb USB can that be the cause? $\endgroup$
    – Camilla
    Feb 14, 2023 at 9:56
  • $\begingroup$ it is been 2 hours now that I moved the files to the desktop ( without stopping the calculations) . And the calculation did not complete yet $\endgroup$
    – Camilla
    Feb 14, 2023 at 12:07
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    $\begingroup$ It would be better to start over with the files on the computer at the beginning (not moved from USB midway). Something seems to have gone wrong and it's a good idea to kill the original job. $\endgroup$ Feb 14, 2023 at 13:59