[QE-users] File write problems : suspected gpfs filesystem issues

[Ian Shuttleworth]

Hi Paulo

Please find attached the input file I'm using. The ions card is probably
unnecessary but is ignored by QE.

It runs fine under 5.1.2 but fails under 6.2

Any ideas would be gratefully received

With thanks

Ian


On Tue, Jun 5, 2018 at 10:47 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> It would be important to know whether any of those errors is reproducible
> on a different machine
>
> Paolo
>
> On Tue, Jun 5, 2018 at 9:01 AM, Ian Shuttleworth <
> shuttleworth.ian at gmail.com> wrote:
>
>> Dear QE community
>>
>> I have qe-6.2 installed using Intel/15.0.2 and OpenMPI/2.1.1-intel15
>>
>> The build completes successfully and I'm able to execute pw.x from
>> scratch with no problems.
>>
>> However, if I save the wavefunctions to disk and subsequently try to
>> re-read them using restart or another QE application (e.g. projwfc.x) I get
>>
>> from davcio :
>> i/o error in davcio
>>
>> The error only appears if I am using a vdW correction, though the error
>> arises whether or not I use wf_collect.
>> If use neb.x the simulation stalls after the first iteration with a
>> similar error, whether or not I am using vdW corrections.
>>
>> I've tried the usual strategies (judging by posts already in the forum)
>> of varying the number of k points against the number of nodes / cores but
>> with no luck. I therefore suspect this problem may be arising because of
>> the interaction between QE and the gpfs filesystem that I'm using. I
>> therefore wanted to know if anyone else has experience of this type of
>> filesystem / file-writing problem and if so, how they configured their
>> installation.
>>
>> The best archived reference I could find about this type of issue is a
>> little dated, for a different system than the one I'm using and not
>> entirely the same issue that I've outlined, so I wanted to know if any
>> other group is facing problems with file writing, particularly with gpfs:
>>
>> https://www.mail-archive.com/users@lists.quantum-espresso.or
>> g/msg14495.html
>>
>> With thanks
>>
>> Ian Shuttleworth
>>
>> (Nottingham Trent University, UK)
>>
>> _______________________________________________
>> 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
>
>
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