Hello and apologies for digging up this thread, I have upgraded Votca to the newest version and have attempted to run the complete tutorial. After updating the Optionfiles I have once again encountered an issue during the last section with this time an error occurring at the line xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j "write" producing
property not found: .regions This was done using the default qmmm.xml file provided and the manual does not state any .regions options. In addition to this I have noticed that several examples in the tutorial display error messages in the text box: !xtp_parallel -e iqm -o OPTIONFILES/iqm.xml -f state.hdf5 -p 2 -s 0 -j run -c 1 ================================================== ======== VOTCA (http://www.votca.org) ======== ================================================== please submit bugs to https://github.com/votca/xtp/issues xtp_parallel, version 2022-dev gitid: 59a5962 (compiled Apr 24 2021, 21:06:33) votca_csg, version 2022-dev gitid: 59a5962 (compiled Apr 24 2021, 20:53:18) votca_tools, version 2022-dev gitid: 59a5962 (compiled Apr 24 2021, 20:51:00) Initializing calculator ... iqm ... ... Initialized with 1 threads. ... ... Using 2 openmp threads for 1x2=2 total threads. 1 frames in statefile, Ids are: 0 Starting at frame 0 Evaluating frame 0 Import MD Topology (i.e. frame 0) from state.hdf5 .... ... iqm MST ERR Job file = 'iqm.jobs', cache size = 1 MST ERR Initialize jobs from iqm.jobsan error occurred:iqm.jobs: Parse error at line 2 no element found: iostream error Is this due to a display error or is it normal? Sincerely, Thibaut Wohrer On Tue, 13 Apr 2021 at 21:45, Christoph Junghans <[email protected]> wrote: > > > On Tue, Apr 13, 2021 at 07:17 Thibaut Wohrer <[email protected]> wrote: > >> Hello, >> >> I have attempted to reinstall Votca as its latest version but using the >> same steps I obtain this error >> -- Checking for module 'libint2>=2.6' >> -- No package 'libint2' found >> > This above line means libint-2.6 or higher could not be found, this is a > new dependency in version 2021. > > Christoph > >> >> CMake Error at >> /gpfs2/apps/spack-software/environments/default/packages/linux-rhel7-avx2_512/gcc-4.8.5/cmake-3.16.2-s6lhty27ap52usu6qkfnioit7xpbc47z/share/cmake-3.16/Modules/FindPkgConfig.cmake:463 >> (message): >> A required package was not found >> Call Stack (most recent call first): >> >> /gpfs2/apps/spack-software/environments/default/packages/linux-rhel7-avx2_512/gcc-4.8.5/cmake-3.16.2-s6lhty27ap52usu6qkfnioit7xpbc47z/share/cmake-3.16/Modules/FindPkgConfig.cmake:643 >> (_pkg_check_modules_internal) >> xtp/CMakeLists.txt:51 (pkg_check_modules) >> >> when using the Cmake command. As the procedure worked before I am not >> sure why it no longer seems to work. >> >> Sincerely, >> Thibaut Wohrer >> >> >> >> On Mon, 12 Apr 2021 at 20:11, Christoph Junghans <[email protected]> >> wrote: >> >>> >>> >>> On Mon, Apr 12, 2021 at 03:42 Thibaut Wohrer <[email protected]> >>> wrote: >>> >>>> Hello, >>>> >>>> I installed Votca version 1.6.2 through the installation guide using >>>> the general installation instructions. >>>> >>> I would try the most recent version, 2021, first! >>> >>> Christoph >>> >>> >>>> 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 >>>> <https://groups.google.com/d/msgid/votca/CALKNByGC0qkHz2xbsp%2B9WO8WA4wdjxwGw4Yd7o3-Hx%2BwUkkgOA%40mail.gmail.com?utm_medium=email&utm_source=footer> >>>> . >>>> >>> -- >>> Christoph Junghans >>> Web: http://www.compphys.de >>> >>> -- >>> 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/CAHG27e4HcvnHS94DC%3DnSty4xb4pShtBvw%3DWRGr5DyxbRGbr3Xg%40mail.gmail.com >>> <https://groups.google.com/d/msgid/votca/CAHG27e4HcvnHS94DC%3DnSty4xb4pShtBvw%3DWRGr5DyxbRGbr3Xg%40mail.gmail.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/CALKNByHyjeyEyAn_dni-T94eqXFumNv-eFOqJDN7Q6MJn6o7mg%40mail.gmail.com >> <https://groups.google.com/d/msgid/votca/CALKNByHyjeyEyAn_dni-T94eqXFumNv-eFOqJDN7Q6MJn6o7mg%40mail.gmail.com?utm_medium=email&utm_source=footer> >> . >> > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > 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/CAHG27e7v%3D93joXWjkQMWUZXiA%3D6nfU88mMnnCYe_6L8dkA3mdQ%40mail.gmail.com > <https://groups.google.com/d/msgid/votca/CAHG27e7v%3D93joXWjkQMWUZXiA%3D6nfU88mMnnCYe_6L8dkA3mdQ%40mail.gmail.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. 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