[phenixbb] phenix.elbow error

[Nigel Moriarty]

Thanks for the bug report. What is the OS you are using?

Cheers

Nigel

---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov


On Fri, Mar 8, 2019 at 5:49 AM Eugene Osipov <e.m.osipov at gmail.com> wrote:

> Dear phenix developers,
> I have found that QM calculations in phenix.elbow fail due to an error:
> *bad fp number.*
> I've found the source of the error in
> phenix-1.14-3260/modules/elbow/elbow/quantum/run_utils.py
> at line 11:
> easy_run.call('./%s.csh >& /dev/null' % project)
> should be :
> easy_run.call('./%s.csh 2>&1 /dev/null' % project)
>
> Also jaguar template (phenix-1.14-3260/modules/elbow/Jaguar.csh) is a bit
> outdated. For $SCHRODINGER/jaguar paramether -PROC was replaced by
> -PARALLEL
> also, it seems that programs seeks for wrong input file.
> So I suggest that:
> $SCHRODINGER/jaguar run -PROCS %d -WAIT $PROJECT
> should look like:
> $SCHRODINGER/jaguar run -PARALLEL %d -WAIT $PROJECT.in
>
> Can you please fix this issues in next releases?
>
> --
> Evgenii Osipov
> Laboratory for Biocrystallography,
> Department of Pharmaceutical Sciences,
> KU Leuven O&N2
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