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.
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
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> >> >> > > 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
> >> >> ---
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> .
> >> >
> >> > --
> >> > Join us on Slack: https://join.slack.com/t/votca/signup
> >> > ---
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> .
> >>
> >>
> >>
> >> --
> >> Christoph Junghans
> >> Web: http://www.compphys.de
> >>
> >> --
> >> Join us on Slack: https://join.slack.com/t/votca/signup
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> .
> >
> > --
> > Join us on Slack: https://join.slack.com/t/votca/signup
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> .
>
>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
> --
> Join us on Slack: https://join.slack.com/t/votca/signup
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> .
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