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 <[email protected]>
To: <[email protected]>
Subject: [QE-users] Again Fatal error in PMPI_Comm_free
Message-ID: <[email protected]>
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 [email protected]
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
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
