[QE-users] Again Fatal error in PMPI_Comm_free

[Paolo Giannozzi]

On 11/3/22 13:28, Yang Liu wrote:

> 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).

"configure" by default tries to link Scalapack if present. If it 
succeeds, it adds to  "make.inc" a preprocessing option -D__SCALAPACK 
and a link to Scalapack libraries. This is what I get:

DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK
SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64

Paolo

> 
> 
> ----------------------------------------------------------
> 
>     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
> 
> 
> _______________________________________________
> 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 at 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 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222