<div dir="ltr">Thanks for the bug report. What is the OS you are using?<div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr">Cheers<div><br></div><div>Nigel<div><br></div><div>---</div><div>Nigel W. Moriarty<br>Building 33R0349, Molecular Biophysics and Integrated Bioimaging</div><div>Lawrence Berkeley National Laboratory<br>Berkeley, CA 94720-8235<br>Phone : 510-486-5709 Email : NWMoriarty@LBL.gov<br>Fax : 510-486-5909 Web : <a href="http://CCI.LBL.gov" target="_blank">CCI.LBL.gov</a></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 8, 2019 at 5:49 AM Eugene Osipov <<a href="mailto:e.m.osipov@gmail.com">e.m.osipov@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear phenix developers,</div><div dir="ltr">I have found that QM calculations in phenix.elbow fail due to an error:<div><b>bad fp number.</b></div><div>I've found the source of the error in phenix-1.14-3260/modules/elbow/elbow/quantum/run_utils.py</div><div>at line 11:</div><div><div>easy_run.call('./%s.csh >& /dev/null' % project)</div></div><div>should be :</div><div><div>easy_run.call('./%s.csh 2>&1 /dev/null' % project)</div></div><div><br></div><div>Also jaguar template (phenix-1.14-3260/modules/elbow/Jaguar.csh) is a bit outdated. For $SCHRODINGER/jaguar paramether -PROC was replaced by -PARALLEL</div><div>also, it seems that programs seeks for wrong input file.</div><div>So I suggest that:</div><div>$SCHRODINGER/jaguar run -PROCS %d -WAIT $PROJECT<br></div><div>should look like:</div><div>$SCHRODINGER/jaguar run -PARALLEL %d -WAIT $PROJECT.in<br></div><div><br></div><div>Can you please fix this issues in next releases?</div><div><div><br></div>-- <br><div dir="ltr" class="gmail-m_-4831762474887434869gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Evgenii Osipov</div><div dir="ltr">Laboratory for Biocrystallography, </div><div dir="ltr">Department of Pharmaceutical Sciences, </div><div dir="ltr">KU Leuven O&N2</div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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