[ADF-LIST] Restarting DFTB-NEB calculation

abhishek khetan askhetan at gmail.com
Mon Jun 15 18:56:53 CEST 2020

Dear Alexei
Thanks for your quick reply. I took the latest build and now the
calculations do restart but from the very beginning, not from the last
ams.rkf file.
Would you be aware if this problem has been reported or fixed ?

Cheers
Abhishek

On Mon, Jun 15, 2020 at 12:31 PM Alexei Yakovlev <yakovlev at scm.com> wrote:

> Dear Abhishek,
>
> There was a bug in the AMS NEB restart code. Please try a recent adf2019.3
> snapshot with svnRevision number 84969 or greater (see
> https://www.scm.com/support/downloads/bug-fixes/ and
> https://www.scm.com/support/downloads/changelog/).
>
> Kind regards,
>
> Alexei
> On 15/06/2020 10:40, abhishek khetan wrote:
>
> Dear developers,
>
> I want to restart a periodic NEB calculator that I was doing with DFTB.
> When i create a new file and refer to the last ceated ams.rkf file of the
> previous calculation, i get segmentation fault. When I rerun the same
> calculation by specifying the ams.rkf i get kfexit error. In either case,
> the restart is unsuccessful.
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
>
> ams.exe            00000000081C4DDD  Unknown               Unknown  Unknown
> libpthread-2.27.s  00007F54B1E4C890  Unknown               Unknown  Unknown
> ams.exe            00000000042B06D7  Unknown               Unknown  Unknown
> ams.exe            00000000043ADE07  Unknown               Unknown  Unknown
> ams.exe            0000000004D266DA  Unknown               Unknown  Unknown
> ams.exe            00000000005DF640  Unknown               Unknown  Unknown
> ams.exe            00000000005D76FB  Unknown               Unknown  Unknown
> ams.exe            00000000005C83C1  Unknown               Unknown  Unknown
> ams.exe            00000000004BF835  Unknown               Unknown  Unknown
> ams.exe            000000000044BBA3  Unknown               Unknown  Unknown
> ams.exe            0000000000441912  Unknown               Unknown  Unknown
> ams.exe            000000000044119E  Unknown               Unknown  Unknown
> libc-2.27.so       00007F54B10E9B97  __libc_start_main     Unknown
>  Unknown
> ams.exe            0000000000441029  Unknown
>
> On a closer look, I found that adding the restart tag just makes this
> change in the run script:
>
> NEB
>     Iterations 300
>     ClimbingThreshold 0.01
>     Restart dep-ams.rkf
> End
>
> eor
>
> # dependency: {} /home/smith/ownCloud/..../DFTB/reactions/...../ams.rkf
> dep-ams.rkf
>
> Am I missing something? Could you please tell me how to resolve this error
> and how to correctly restart NEWB calculations?
>
> Thanks and Best regards
> --
> MfG,
> abhishek
>
> _______________________________________________
> ADFlist mailing listADFlist at scm.comhttps://lists.scm.com/mailman/listinfo/adflist
>
>

-- 
MfG,
abhishek
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20200615/c2615ef3/attachment-0001.html>


More information about the ADFlist mailing list