[QE-users] users Digest, Vol 184, Issue 3

[Yang Liu]

Hi

When I compiled QE7.1, it seemed that the Scalapack was automatically installed without being explicitly turned on in the make.inc file (I'm not sure if I am right). Could it be some conflicts between the Scalapack and Intel compilers?

Mr. Yang Liu


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Date: Wed, 2 Nov 2022 14:32:49 +0100
From: Michal Husak <Michal.Husak at vscht.cz>
To: <users at lists.quantum-espresso.org>
Subject: [QE-users] Again Fatal error in PMPI_Comm_free
Message-ID: <5a4e5843-af14-4dd7-a8e3-bfd77c602613 at cln94.vscht.cz>
Content-Type: text/plain; charset="UTF-8"; format=flowed
 
Hi
 
I had recompiled QE for a sueprocmputer using Intel Fortran ...
 
Ale tests (including MPI version) pass through without any errors ...
 
When I run QE on some real data I get (1 node 128 MPI parallelization) :
 
  Fatal error in PMPI_Comm_free:  Invalid communicator, error stack:
 
This issue was already mentioned by  Mr. Yang LIU in relation to 
single / multiple type of atom calculation ...
Solution was to run
pw.x -ndiag 1
 
With -ndiag 1 the error was handled on my side as well ...
But I do work with multiple atoms from beginning so it can not be the 
same problem ...
 
Any idea what can be wrong ?
 
Michal Husak
UCT Prague 
 

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