[ADF-LIST] Restarting DFTB-NEB calculation

abhishek khetan askhetan at gmail.com
Mon Jun 15 10:40:26 CEST 2020

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20200615/acc87503/attachment.html>


More information about the ADFlist mailing list