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. 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