Thanks for the bug report. What is the OS you are using?
Cheers
Nigel
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Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : [email protected]
Fax : 510-486-5909 Web : CCI.LBL.gov
On Fri, Mar 8, 2019 at 5:49 AM Eugene Osipov
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Also jaguar template (phenix-1.14-3260/modules/elbow/Jaguar.csh) is a bit outdated.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 _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected]