[QE-users] scf convergency depends on the number of mpi processes !!!

[Mahmoud Payami Shabestari]

Dear Paolo,

Hi.



>I would rather try to figure out which
>specific routines give different results if compiled with no optimization



It is great ! I am eager to hear your advice.



Thank you,

Best regards,

Mahmoud



From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Cc: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>
Date: Tue, 29 Nov 2022 07:43:41 +0100
Subject: Re: [QE-users] scf convergency depends on the number of mpi 
processes !!!


On 29/11/2022 06:01, Mahmoud Payami Shabestari wrote:

> Could you please give me an advice on how can I compile PWscf with any
> desired higher precisions than the default?

I don't think you can do that by just changing some compiler options:
the code is too large, there will be some instruction or library call or
whatever that does not work for extended precision. Even if you succeed,
the code will become too slow. I would rather try to figure out which
specific routines give different results if compiled with no optimization

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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