Hi Thibaut, good question. Can you try a fresh install? Which system are you on? Which compiler?
Thibaut Wohrer schrieb am Mittwoch, 28. April 2021 um 07:13:48 UTC+2: > Hello, > > When updating votca I now find the error when attempting the Cmake > compilation command > CMake Error at tools/CMakeLists.txt:109 (message): > Could not find needed header - fstream > > an error that has apparently been reported before: > https://github.com/votca/csg/issues/200 > I have attached the associated CmakeError.log file. > > Sincerely, > > Thibaut > > On Wed, 28 Apr 2021 at 03:23, Jens Wehner <[email protected]> wrote: > >> So apart from KMC tutorials the rest should work in master now. Sorry for >> the errors. >> >> Cheers Jens >> Jens Wehner schrieb am Dienstag, 27. April 2021 um 13:53:15 UTC+2: >> >>> Hi Thibaut, >>> >>> you were right, there were several bugs in there. I made some PRs to fix >>> these. >>> >>> https://github.com/votca/xtp-tutorials/pull/73 >>> >>> If you want to test already checkout the tutorial_fix branch in xtp and >>> xtp-tutorials. >>> >>> So far I have only fixed the GROMACS tutorial, I have not checked >>> LAMMPS, will do that tomorrow. >>> >>> Jens Wehner schrieb am Montag, 26. April 2021 um 14:27:48 UTC+2: >>> >>>> 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. >> 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/d4571fd3-185d-4fac-8bdb-82afa4c8237cn%40googlegroups.com >> >> <https://groups.google.com/d/msgid/votca/d4571fd3-185d-4fac-8bdb-82afa4c8237cn%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. 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