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Also jaguar template (phenix-1.14-3260/modules/elbow/Jaguar.csh) is a bit outdated.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