[QE-users] Seg. Fault in the writing .save step

[Paolo Giannozzi]

cp.x works with DFT+U (or at least, it was working the last time I tried)
but maybe there are problems under some circumstances with recent changes.

Paolo

On Mon, Sep 20, 2021 at 12:57 PM Mahmoud Payami Shabestari <
mpayami at aeoi.org.ir> wrote:

> Dear Paolo,
> Hi again.
> In non_dft+u calculation, I have no SEG. FAULT problem.
> Is cp.x inconsistent with dft+u?
>
> Mahmoud
>
>
>
> Dear Paolo,
> Hi.
> Thank you so much for your reply.
> 1- I am using the cp.c included in QE-6.7. Yes, I am using DFT+U.
> 2- The Intel compiler 2018 update 4 is used for building.
>
> Thank you again.
> Bests,
> Mahmoud
>
>
>
>
> Hi Mahmoud
>
> 1.  are you running CP (which version?) with DFT+U?
> 2.  which compiler are you using? several old versions of the Intel
> compiler have problems with that part of the code
>
> Paolo
>
> On Mon, Sep 20, 2021 at 10:47 AM Mahmoud Payami Shabestari <
> mpayami at aeoi.org.ir> wrote:
>
>> Dear QE users,
>>
>> I am running cp.x for a given input file. The run is completed but when
>> the program starts to write   .save
>> files, I get the following SEG. FAULT:
>> -----------------
>>   writing restart file (with schema): ./temp/sio2_50.save/
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line
>> Source
>> cp.x               0000000000A89F5D  Unknown               Unknown
>> Unknown
>> libpthread-2.28.s  000014C60FE80E70  Unknown               Unknown
>> Unknown
>> cp.x               000000000076B05A  qexsd_init_mp_qex         456
>> qexsd_init.f90
>> cp.x               00000000005A0F74  cp_restart_new_mp         296
>> cp_restart_new.f90
>> cp.x               00000000004EA3E2  writefile_x_               92
>> restart.f90
>> cp.x               000000000043746B  cprmain_                  960
>> cpr.f90
>> cp.x               000000000041AE17  cpr_loop_                  44
>> cpr_loop.f90
>> cp.x               0000000000407310  MAIN__                     77
>> cprstart.f90
>> cp.x               000000000040721E  Unknown               Unknown
>> Unknown
>> libc-2.28.so       000014C60F763413  __libc_start_main     Unknown
>> Unknown
>> cp.x               000000000040712E  Unknown               Unknown
>> Unknown
>> --------------------------------------------------------------------------
>>
>> It should be mentioned that:
>> 1)- the "ulimit -s unlimited" recipe has already been applied.
>> 2)- The Example-1 of cp.x for SiO2 has been run successfully without such
>> an error.
>>
>> Any comments is highly appreciated.
>>
>> Best regards,
>> Mahmoud Payami
>> AEOI, Tehran, Iran
>>
>>
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> 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 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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