On Mon, Apr 12, 2021 at 03:42 Thibaut Wohrer <[email protected]> wrote:
> Hello, > > I installed Votca version 1.6.2 through the installation guide using the > general installation instructions. > I would try the most recent version, 2021, first! Christoph > Sincerely, > > Thibaut Wohrer > > On Sun, 11 Apr 2021 at 20:07, Jens Wehner <[email protected]> wrote: > >> Hello, >> >> thanks for asking. As I developed this part I probably screwed it up. I >> will investigate a bit and come back to it. >> I think you are basically missing a default option. >> >> How did you install votca / which version are you using? >> >> Cheers Jens >> >> >> Thibaut Wohrer schrieb am Freitag, 9. April 2021 um 16:56:34 UTC+2: >> >>> Hello, >>> >>> I have been experiencing issues when running the tutorial for QMMM >>> calculation the XTP module as described here >>> https://www.votca.org/xtp-tutorials/QMMM_GROMACS.html >>> Specifically upon reaching the final section of the actual QMMM >>> calculations, when inputting the line >>> xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -p 2 -f state.hdf5 -j run >>> The first calculation runs normally for job ID 0 but moving to job ID 1 >>> leads to the following error. >>> ERROR: Job file incomplete. >>> Job with id 1 is not finished. Check your job file for FAIL, AVAILABLE, >>> or ASSIGNED. Exiting >>> >>> terminate called after throwing an instance of 'std::runtime_error' >>> what(): Error: filters is not found >>> >>> This error occurs on a normal machine and for a PBS submitted script. >>> This error also occurs regardless of using >>> sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml >>> and this type of error does not occur in any of the previous >>> calculations of the tutorial. >>> >>> Any help on this issue would be much appreciated! >>> >> -- >> Join us on Slack: https://join.slack.com/t/votca/signup >> --- >> You received this message because you are subscribed to a topic in the >> Google Groups "votca" group. >> To unsubscribe from this topic, visit >> https://groups.google.com/d/topic/votca/4bgodqD7vxs/unsubscribe. >> To unsubscribe from this group and all its topics, send an email to >> [email protected]. >> To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/c6bee565-d2b1-4a7f-a898-154cc1ffbfa9n%40googlegroups.com >> <https://groups.google.com/d/msgid/votca/c6bee565-d2b1-4a7f-a898-154cc1ffbfa9n%40googlegroups.com?utm_medium=email&utm_source=footer> >> . >> > -- > 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 [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CALKNByGC0qkHz2xbsp%2B9WO8WA4wdjxwGw4Yd7o3-Hx%2BwUkkgOA%40mail.gmail.com > <https://groups.google.com/d/msgid/votca/CALKNByGC0qkHz2xbsp%2B9WO8WA4wdjxwGw4Yd7o3-Hx%2BwUkkgOA%40mail.gmail.com?utm_medium=email&utm_source=footer> > . > -- Christoph Junghans Web: http://www.compphys.de -- 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 [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e4HcvnHS94DC%3DnSty4xb4pShtBvw%3DWRGr5DyxbRGbr3Xg%40mail.gmail.com.
