On Mon, Jul 19, 2021 at 3:04 PM Mohsen Farshad <[email protected]> wrote: > > Hi Christoph, > > I was able to install the Votca using Spack. However, going through the > tutorial I confronted an error after executing the following command: > > csg_call table integrate CG-CG.force CG-CG.pot > > The last lines of the error is as follows: > > #000: > /tmp/tuo98996/spack-stage/spack-stage-hdf5-1.10.7-3mcrng3jtezm72xs2i2fbwpwzogxsupf/spack-src/src/H5T.c > line 1708 in H5Tcopy(): not a datatype or dataset > > major: Invalid arguments to routine > > minor: Inappropriate type > > Running subscript 'table_integrate.pl CG-CG.force CG-CG.pot' (from tags table > integrate) dir > /home/tuo98996/spack/opt/spack/linux-centos7-broadwell/gcc-9.3.0/votca-csg-stable-7slgbunnjcw6657pwdjeshozxpfzi3d5/share/votca/scripts/invers > > > The resulting CG table potential is zero for all the distances. The integrate script will only act on the first valid point, usually marked with "i" in the last column of the force table. So that might be the problem. Otherwise send us the force table and we can have a look as well.
Christoph > > > Looking forward to your feedback, > > > Thanks, > > Mohsen > > > > > On Thu, Jul 15, 2021 at 7:02 PM Christoph Junghans <[email protected]> wrote: >> >> Can you run "spack cd -b votca-csg@stable" and look for a .log file in there? >> >> Christoph >> >> On Thu, Jul 15, 2021 at 2:42 PM Mohsen Farshad <[email protected]> >> wrote: >> > >> > On the cluster, the run is not ending now. In my own machine, it says: >> > >> > ==> Error: votca-csg-stable-t3g3evics7o4vvqtxxunsnx2p67u56bg: Package was >> > not installed >> > >> > ==> Error: Installation request failed. Refer to reported errors for >> > failing package(s). >> > >> > >> > The last comment on the cluster is following: >> > >> > [+] >> > /home/tuo98996/spack/opt/spack/linux-centos7-haswell/gcc-4.8.5/gromacs-2019.6-xtfitykzurvzarvflpj2v6cu3wywr5fc >> > >> > >> > >> > On Thu, Jul 15, 2021 at 4:38 PM Christoph Junghans <[email protected]> >> > wrote: >> >> >> >> On Thu, Jul 15, 2021 at 2:34 PM Mohsen Farshad <[email protected]> >> >> wrote: >> >> > >> >> > Hi Christoph, >> >> > >> >> > After cloning Spack I inserted the following commands on my own machine >> >> > and the cluster, but neither machines were able to successfully >> >> > complete the installation after a relatively long time. >> >> > >> >> > git clone https://github.com/spack/spack.git spack >> >> > source spack/share/spack/setup-env.sh >> >> > spack install votca-csg@stable >> >> > >> >> > Do you think there is something wrong with the compiler or I am missing >> >> > some commands and installation is more complicated than I am thinking >> >> > of? >> >> >> >> Can you post the error message? >> >> >> >> Christoph >> >> > >> >> > I have made sure the Spack is updated. >> >> > >> >> > Looking forward to hearing from you, >> >> > >> >> > Thanks, >> >> > Mohsen >> >> > >> >> > On Sat, Jul 10, 2021 at 10:01 AM Christoph Junghans >> >> > <[email protected]> wrote: >> >> >> >> >> >> On Fri, Jul 9, 2021 at 3:52 PM Christoph Junghans <[email protected]> >> >> >> wrote: >> >> >> > >> >> >> > On Fri, Jul 9, 2021 at 3:42 PM Mohsen Farshad >> >> >> > <[email protected]> wrote: >> >> >> > > >> >> >> > > Hi Votca developers, >> >> >> > > >> >> >> > > Is there a way to solve this issue without the need for >> >> >> > > installation of "votca@stable" using spack? >> >> >> > Not really, we really have to make a 2021.1 release and bump the >> >> >> > spackage. >> >> >> > Alternatively, you could apply the code change of the patch >> >> >> > (https://github.com/votca/tools/commit/6bb7e35ba7d1a31247eafb323be2777ec0439cfe) >> >> >> > manually. >> >> >> > I also made a quick fix in spack: >> >> >> > https://github.com/spack/spack/pull/24815 >> >> >> > Once that is merged, you should be good to go. >> >> >> The fix is part of spack now, just pull the latest version of spack >> >> >> and everything should be fine. >> >> >> >> >> >> > >> >> >> > Christoph >> >> >> > >> >> >> > > >> >> >> > > Thanks, >> >> >> > > Mohsen >> >> >> > > ---------- Forwarded message --------- >> >> >> > > From: [email protected] <Unknown> >> >> >> > > Date: Thursday, July 8, 2021 at 6:09:31 PM UTC-4 >> >> >> > > Subject: C++ Compiler issue >> >> >> > > To: [email protected] <Unknown> >> >> >> > > >> >> >> > > >> >> >> > > Hi Votca developers, >> >> >> > > >> >> >> > > My question: C++ Compiler issue: I am trying to install VOTCA on a >> >> >> > > supercomputer using spack. I am getting a C++ error. Could you >> >> >> > > please have a look at the attached log file? I am trying to figure >> >> >> > > out what my next steps are. >> >> >> > > >> >> >> > > Response from Christoph: The issue you found is already fixed (see >> >> >> > > https://github.com/votca/tools/pull/361), but not part of a release >> >> >> > > yet. >> >> >> > > You can install "votca@stable" using spack to get the fix. >> >> >> > > >> >> >> > > Apologies for the test email. >> >> >> > > >> >> >> > > Thank you >> >> >> > > Akash >> >> >> > > >> >> >> > > -- >> >> >> > > 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/4ee1f111-852d-4526-9920-55cfe9b110e9n%40googlegroups.com. >> >> >> > >> >> >> > >> >> >> > >> >> >> > -- >> >> >> > Christoph Junghans >> >> >> > Web: http://www.compphys.de >> >> >> >> >> >> >> >> >> >> >> >> -- >> >> >> 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/CAHG27e42Gj-VuA2sudLLec34W8J5RNuu0ocod9C8aee7jwoMEg%40mail.gmail.com. >> >> > >> >> > -- >> >> > 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/CAAbE4DpAJGCt-_E9RLcOQOA8QQ0jDcsm4AyHtHVfGN4JMZiqdA%40mail.gmail.com. >> >> >> >> >> >> >> >> -- >> >> 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/CAHG27e4cEtmjOuKO3QEMgoHsZSyAJ%3Dp5%2BPS2bihs25p6S%3DkZSA%40mail.gmail.com. >> > >> > -- >> > 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/CAAbE4Dq6vsiEjqxsJGoVLawnA4VwPzLaCbO7zn3Avn2xJoa5rg%40mail.gmail.com. >> >> >> >> -- >> 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/CAHG27e6UhCYcqbPEb5tNk7E4dS6-4OZGzmtA9tjc7zUNsAcg2A%40mail.gmail.com. > > -- > 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/CAAbE4DqTUn3QnuN1QFwb6UBnouvgbFzAJWfb9YeuL8sPNc7LvQ%40mail.gmail.com. -- 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/CAHG27e67gFfpCoCrSE3LqRUd_JJkxhzrX%2BiZjaXqWPZL6KSTXQ%40mail.gmail.com.
