votca / csg-tutorials

VOTCA-CSG coarse-graining tutorials

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investigate imc failures

junghans opened this issue · comments

Every 1 out of 20 runs one the imc tutorials fails on travis with:

#######################################################################################################
#                                                                                                     #
# ERROR:                                                                                              #
# do_external: subscript                                                                              #
# /home/travis/votca/share/votca/scripts/inverse/dpot_crop.pl CG-CG.dpot.impure CG-CG.dpot.after_crop #
# (from tags dpot crop) failed                                                                        #
# For details see the logfile /home/travis/votca/src/csg-tutorials/methanol/imc/inverse.log           #
#                                                                                                     #
#######################################################################################################

e.g. https://travis-ci.org/votca/csg-tutorials/jobs/251131925

I guess something is unstable in the imc test!

To test this one needs to do something like:

prefix=$HOME/votca
mkdir -p ${prefix}/src
cd ${prefix}/src
wget https://raw.githubusercontent.com/votca/buildutil/master/build.sh
chmod +x build.sh
./build.sh --prefix ${prefix} tools csg
for i in `seq 1 100`; do
  ./build -Wd --runtest=spec/imc csg-tutorials || break;
  git -C csg-tutorials clean -fdx;
done

@schererc

Problem can now be reproduces by:

docker pull votca/votca
docker run -it votca/votca /bin/bash
cd ../build
make test ARGS="-V -R spce_imc"

This seems to be a problem with the new version of octave coming with Fedora.

@DRosen285: have you seen something similar before?