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
g Liu
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Date: Wed, 2 Nov 2022 14:32:49 +0100
From: Michal Husak
To:
Subject: [QE-users] Again Fatal error in PMPI_Comm_free
Message-ID: <5a4e5843-af14-4dd7-a8e3-bfd77c602...@cln94.vscht.cz>
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Hi
I ha
--
Date: Wed, 2 Nov 2022 14:32:49 +0100
From: Michal Husak
To:
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
>> 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 op
On 11/3/22 16:09, Yang Liu wrote:
When I compiled QE-7.1, 7.0 or 6.x (using Intel compilers and Intel MKL), what I got by default in
"make.inc" after "configure" was:
DFLAGS = -D_DFTI -D_MPI
SCALAPACK_LIBS =
so: scalapack is not found
I had to manually put the option "-D_SCALAPACK" and t
: Re: [QE-users] Again Fatal error in PMPI_Comm_free
On 11/3/22 16:09, Yang Liu wrote:
> When I compiled QE-7.1, 7.0 or 6.x (using Intel compilers and Intel MKL),
> what I got by default in "make.inc" after "configure" was:
>
> DFLAGS = -D_DFTI -D_MPI
>
> S
On 04/11/2022 01:00, Yang Liu wrote:
In my case, QE (before 7.1) never used parallel subspace diagonalization
algorithm without turning on scalapack during compilation.
I don't think this is true. Maybe the default behavior has changed when
nothing is specified on the command line (-nd N), bu
Thank you Paolo, I'll see what happens on my workstation.
Yang
From: Paolo Giannozzi
Date: 2022-11-04 17:25
To: Yang Liu; users
Subject: Re: [QE-users] Again Fatal error in PMPI_Comm_free
On 04/11/2022 01:00, Yang Liu wrote:
> In my case, QE (before 7.1) never used parallel
