Error during excution of xtc thiophene

Кирилл Максимович Шеповалов

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Oct 17, 2019, 5:37:26 AM10/17/19

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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 bu...@votca.org

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

Jens Wehner

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Oct 17, 2019, 9:58:36 AM10/17/19

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Hi Kirill,

I will have a look. An option is missing.

I come back to you in 2hours.

Cheers

Jens

Jens Wehner

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Oct 17, 2019, 10:32:12 AM10/17/19

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Yeah it was the wrong option, if you download the current master version of the tutorial it will work

altrnatively you can replace the <filter></filter> tag with <statetracker></statetracker>

If anything else goes wrong let me know.

Jens

Кирилл Максимович Шеповалов

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Oct 18, 2019, 3:29:01 AM10/18/19

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Thanks for your reply! Thiophene calculation is over. But something went wrong during KMC_Thiophene calculation. The problem seems to be similar, but there is no <filter> ... </filter> and I have no idea. Here is output in the supplied file. Please, help me solve this trouble.

четверг, 17 октября 2019 г., 21:32:12 UTC+7 пользователь Jens Wehner написал:

run.out

Кирилл Максимович Шеповалов

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Oct 18, 2019, 3:35:30 AM10/18/19

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The last line with an error is not written in file. Here it is

an error occurred:
Could not read type from state.hdf5:/frame_10000/segments/segment0

пятница, 18 октября 2019 г., 14:29:01 UTC+7 пользователь Кирилл Максимович Шеповалов написал:

Jens Wehner

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Oct 18, 2019, 11:28:53 AM10/18/19

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Hi Kirill,

yes, that is another bug. I will push a fix as soon as possible.

Cheers Jens

Jens Wehner

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Oct 18, 2019, 11:39:46 AM10/18/19

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If you download the newest version of the tutorial it should work now.

Have a nice weekend

Jens

Кирилл Максимович Шеповалов

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Nov 1, 2019, 5:49:53 AM11/1/19

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Thank you very much for help!

пятница, 18 октября 2019 г., 18:39:46 UTC+3 пользователь Jens Wehner написал:

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