On Tue, Mar 30, 2021 at 10:28 PM Satyen Dhamankar <[email protected]> wrote: > > Hello, > > I am trying to follow the csg tutorials given in votca. I tried executing the > run.sh script in the folder spce/atomistic and I got errors, which I have > attached to this post. > > The commands that led to the error were: > > echo Calculating distributions > > csg_stat --top topol.tpr --trj traj.trr --cg water.xml --options settings.xml > --nt $nt --begin $equi > > echo "Mapping confout.gro to get the starting configuration for > coarse-grained runs of ibi/imc/re" > > csg_map --top topol.tpr --trj confout.gro --cg water.xml --out conf_cg.gro > > I obtained all the dependencies to run votca using spack, and to be able to > use csg_stat, csg_map from the terminal, I added the following to the path: > > PATH=$PATH:~/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymv > udsn3en3wk5xxnie4j73nq/bin > > The path in bold are directories I obtained when I obtained spack the > following way: > > git clone https://github.com/spack/spack.git spack > > source spack/share/spack/setup-env.sh > > spack install votca-csg > > My question is, what am I doing wrong to encounter this error, and be unable > to run the tutorials? It looks to me like an HDF5 warning, but the end results are still written correctly. Can you check conf_cg.gro? Do you have any LD_LIBRARY_PATH set in your environment?
Christoph > > > -- > 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/04696986-e2dd-4075-be39-375fb7b077b7n%40googlegroups.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/CAHG27e5CRav%3D%2BV%3Dm2NR_4ZO%3DhhSVtum9y4BEq0CdqPLJu1ax2w%40mail.gmail.com.
