Hi Thibaut, I will dig into it today. I am currently working on making all the options nice and workable, because we had some trouble in the past.
Cheers Jens Thibaut Wohrer schrieb am Montag, 26. April 2021 um 08:51:11 UTC+2: > 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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