Is VOTCA only available on INTERACTIVE SHELL?

[Kim]

Hi,

Following the previous question,

Is VOTCA only available on INTERACTIVE SHELL? I wonder if I can use PBS JOB. If you can use PBS JOB, I would appreciate it if you could tell me how to write the batch file.

If I submit it, I keep getting an error saying that VOTCA can't access the state file.

'an error occurred:

could not access file state.hdf5 with permission to read'

Thanks,

Kim

[Christoph Junghans]

On Tue, May 17, 2022 at 4:51 AM Kim <kskj...@snu.ac.kr> wrote:
>
> Hi,
>
> Following the previous question,
>
> Is VOTCA only available on INTERACTIVE SHELL? I wonder if I can use PBS JOB. If you can use PBS JOB, I would appreciate it if you could tell me how to write the batch file.
>

Sorry I overlooked this message.

But you can run "source VOTCARC.bash" as part of your PBS script as well.
And then run other votca command afterwards.

Christoph

> If I submit it, I keep getting an error saying that VOTCA can't access the state file.
>
> 'an error occurred:
> could not access file state.hdf5 with permission to read'
>
> Thanks,
> Kim
>

> --
> Join us on Slack: https://join.slack.com/t/votca/signup
> ---
> You received this message because you are subscribed to the Google Groups "votca" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to votca+un...@googlegroups.com.
> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/3bfae0e3-4408-4de0-b731-92bf0e1849f3n%40googlegroups.com.



--
Christoph Junghans
Web: http://www.compphys.de