[QE-users] Compile QE 6.8

[Fabrizio Ferrari Ruffino]

Hi Riccardo

LD_LIBRARY_PATH is an environmental variable which contains the paths where to look for during execution when dynamical libraries are needed.

So after compilation (which you did smoothly I guess), just locate the file libmkl_scalapack_lp64.so. Type from shell:

locate libmkl_scalapack_lp64.so

then copy the path of the file (file name excluded) and type from shell:

export LD_LIBRARY_PATH=paste/here/path/of/the/file

and then run QE. It should work.

Cheers,
Fabrizio
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Riccardo Piombo uniroma1 via users <users at lists.quantum-espresso.org>
Sent: Thursday, November 17, 2022 11:57 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Compile QE 6.8


Thanks a lot for your replies,

First I have implemented the correction as suggested by prof. Paulatto. However, when I try to launch a pw.x job the terminal says that

there's no executable with that name! (I checked the path to the pw folder and the fact that the pw.x file actually exists)


Then I didn't understand what prof. Ruffino said:

The make.inc file generated in the main folder doesn't contain any LD_LIBRARY_PATH variable. Maybe you mean filling with the correct path

the right hand side of lines SCALAPACK_LIBS = , LAPACK_LIBS =, FFT_LIBS = and so on?


Finally, prof. Giannozzi maybe refers to modulefiles-setup.sh file which is the other executable present in the intel oneapi folder as you download

the whole intel package.


Thanks a lot for your help,

Riccardo Piombo

Post doc researcher in Condensed Matter Physics at Sapienza University of Rome
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