[ADF-LIST] Restarting DFTB-NEB calculation

Alexei Yakovlev yakovlev at scm.com
Mon Jun 15 12:31:12 CEST 2020

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 <http://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
>
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