Greeting Colleagues! I ran the "run" script in xtc thiophene tutorial, and received an error. I added the output to this letter. Please, help me, solve this problem.
================================================== ======== VOTCA (http://www.votca.org) ======== ================================================== please submit bugs to [email protected] xtp_parallel, version 1.6-dev gitid: a6f610d (compiled Oct 17 2019, 15:24:39) votca_csg, version 1.6-dev gitid: a6f610d (compiled Oct 17 2019, 15:23:05) votca_tools, version 1.6-dev gitid: a6f610d (compiled Oct 17 2019, 15:22:52) Initializing calculator ... qmmm ... ... Initialized with 1 threads. ... ... Using 4 openmp threads for 1x4=4 total threads. 1 frames in statefile, Ids are: 10000 Starting at frame 10000 Evaluating frame 10000 Import MD Topology (i.e. frame 10000) from state.hdf5 .... ... qmmm MST INF Job file = 'qmmm.jobs', lock file = 'state.hdf5', cache size = 8 MST INF Initialize jobs from qmmm.jobs MST INF Lock & load MST DBG Imposed lock on state.hdf5 MST DBG Sleep ... state.hdf5 MST DBG Wake up ... state.hdf5 MST INF Registered 2 jobs. MST DBG Releasing state.hdf5. T00 DBG ... Requesting next job T00 DBG ... Imposed lock on state.hdf5 T00 DBG ... Sleep ... state.hdf5 T00 DBG ... Wake up ... state.hdf5 T00 DBG ... Update internal structures from job file T00 DBG ... Create job-file back-up T00 DBG ... Assign jobs from stack T00 DBG ... Releasing state.hdf5. T00 DBG ... Next job: ID = 0=> [ 0%] T00 INF ... Region 1 is modified by jobfile T00 INF ... Replacing the following paths with jobfile entries T00 INF ... - .cutoff.radiusterminate called after throwing an instance of 'std::runtime_error' what(): No filter for excited states specified ./run.sh: line 134: 32344 Aborted (core dumped) xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j run Sincerely, Kirill Shepovalov, PhD Student Of Physical Department -- 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/bcc5808b-e54a-4cb4-b796-e45c722ca0cd%40googlegroups.com.
