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/44950a2b-c119-4ea2-9f84-4ffe4d3a4491n%40googlegroups.com.
