2016-07-22 7:46 GMT-06:00 Chang Woon Jang <[email protected]>:
> Dear Votca Users,
>
>
> I am trying to figure out an error message from IBI run. The error message
> is
These aren't errors!
>
>
>
> This run will generate roughly 152 Mb of data
>
> csg_get_property: No value for 'cg.inverse.gromacs.mdrun.command' found in
> /work/02271/huddack/CGPROJECT/2_DGEBAJD230/4_CG_PRS_JD2000/tmp/settings_pressure.xml,
> trying /home1/02271/huddack/votca_install/share/votca/xml/csg_defaults.xml
>
> csg_get_property: value for 'cg.inverse.gromacs.mdrun.command' from
> /home1/02271/huddack/votca_install/share/votca/xml/csg_defaults.xml: gmx
> mdrun
You didn't specify cg.inverse.gromacs.mdrun.command in your xml file
and hence the default ("gmx mdrun") is used.
>
>
> run_gromacs.sh: No walltime defined, so no time limitation given to gmx
> mdrun
Same here, you gave on walltime on the command line (csg_inverse's
--wall-time options) and hence no time limit is given to mdrun.
>
> csg_get_property: No value for 'cg.inverse.gromacs.log' found in
> /work/02271/huddack/CGPROJECT/2_DGEBAJD230/4_CG_PRS_JD2000/tmp/settings_pressure.xml,
> trying /home1/02271/huddack/votca_install/share/votca/xml/csg_defaults.xml
Same here, you did't specify cg.inverse.gromacs.log, so gromacs output
is written to the default log file ("inverse.log").
>
>
>
> When I have the same grumpp.mdp and different mapping scheme, it works fine.
> For example, I have 2 bead types of 3 beads in a molecule, and another
> molecule has 3 bead types of 5 beads. However, when I have 4 bead types of 7
> beads, and another molecule has 3 bead types of 5 beads (this is the same
> molecule), IBI run has the error above.
>
> I do not think that the mapping scheme would result in the error. Please
> give me some comments.
The actually error must be somewhere below the lines given above.
My advice, go into the last step dir and run mdrun by hand to see what
goes wrong.
Christoph
>
> Best regards,
> Changwoon Jang,
>
> --
> 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.
--
Christoph Junghans
Web: http://www.compphys.de
--
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.
