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 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/c6bee565-d2b1-4a7f-a898-154cc1ffbfa9n%40googlegroups.com.
