Hello, I installed Votca version 1.6.2 through the installation guide using the general installation instructions. 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.
