Hello, I am new in Votca. I want to use IBI (csg_inverse --options settings.xml) using the hexane tutorial files (both: ibi_all and also ibi_nonbonded), and everything goes well, starting with the step_000 and then, in the step_001 prepares everything to run the CG simulations with gromacs but, it gets stucked and it is not going further.
The last lines that it prints are about the grompp command (from the inverse.log file) it says: csg_get_property: No value for 'cg.inverse.gromacs.log' found in /work/sgerstenmaier/VOTCA/csg-tutorials-master/hexane/ibi_all/settings.xml, trying /opt/share/votca-1.5-dev/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.gromacs.log' Running critical command 'mpirun -np 8 /opt/share/gromacs-5.1.4/bin/gmx_mpi_d grompp -n index.ndx -f grompp.mdp -p topol.top -o topol.tpr -c conf.gro' If I do out of vodca: $gmx_mpi_d grompp -n index.ndx -f grompp.mdp -p topol.top -o topol.tpr -c conf.gro it works properly generating the topol.tpr file. Do you know where is the problem? Thanks, thanks a lot, Susana -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
