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 ---------------------------------------------------------- Date: Wed, 2 Nov 2022 14:32:49 +0100 From: Michal Husak <michal.hu...@vscht.cz> To: <users@lists.quantum-espresso.org> Subject: [QE-users] Again Fatal error in PMPI_Comm_free Message-ID: <5a4e5843-af14-4dd7-a8e3-bfd77c602...@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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