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-- Miguel Architecture et Fonction des Macromolécules Biologiques (UMR7257) CNRS, Aix-Marseille Université Case 932, 163 Avenue de Luminy, 13288 Marseille cedex 9, France Tel: +33(0) 491 82 55 93 Fax: +33(0) 491 26 67 20 mailto:miguel.ortiz-lombardia.afmb.univ-mrs.fr http://www.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia El 09/12/12 02:41, Robert Konecny escribió: > Hi Miguel, > > there seems to be a typo in $AMBERHOME/bin/MMPBSA_mods/createinput.py which > leads to a wrong 'srfm' parameter to be used in the calculation. I'm > attaching a small patch to that file which should fix it. > > Best, > > Robert > > > On Fri, Dec 07, 2012 at 10:39:12AM +0100, Miguel Ortiz Lombardía wrote: >> Hi Robert, >> >> You are absolutely right concerning compilers. Even if the intel >> compilers are "gcc compatible", they are so with gcc 4.2.1 and not with >> gcc 4.6.2, which I was using. To make sure I do not fall in runtime >> errors due to incompatibilities, I have recompiled the whole thing with >> the intel compilers (icc version 12.1.6 (gcc version 4.2.1 compatibility)) >> >> The only changes required are at the configure steps: >> >> CC=icc CXX=icpc FC=ifort F77=ifort ./configure (...) >> >> I can confirm that this also succeeds compiling APBS / iAPBS / sander.APBS. >> >> Thanks! >> >> -- >> Miguel Ortiz Lombardía >> >> Architecture et Fonction des Macromolécules Biologiques (UMR7257) >> CNRS, Aix-Marseille Université >> Case 932, 163 Avenue de Luminy, 13288 Marseille cedex 9, France >> Tel: +33(0) 491 82 55 93 >> Fax: +33(0) 491 26 67 20 >> mailto:miguel.ortiz-lombardia.afmb.univ-mrs.fr >> http://www.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia >> >> Le 06/12/12 21:28, Robert Konecny a écrit : >>> Hi Miguel, >>> >>> that's a good news. I'm a bit surprised that your compilation succeeded >>> since it seems like you are using GNU compilers for APBS and iAPBS >>> compilation and then the Intel compilers for Amber. In my experience >>> compiler mixing rarely works. >>> >> (...) >> >> ------------------------------------------------------------------------------ >> LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial >> Remotely access PCs and mobile devices and provide instant support >> Improve your efficiency, and focus on delivering more value-add services >> Discover what IT Professionals Know. Rescue delivers >> http://p.sf.net/sfu/logmein_12329d2d >> _______________________________________________ >> apbs-users mailing list >> apbs-users.lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/apbs-users >> >> >> ------------------------------------------------------------------------------ >> LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial >> Remotely access PCs and mobile devices and provide instant support >> Improve your efficiency, and focus on delivering more value-add services >> Discover what IT Professionals Know. Rescue delivers >> http://p.sf.net/sfu/logmein_12329d2d >> >> >> _______________________________________________ >> apbs-users mailing list >> apbs-users.lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/apbs-users _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Sat Dec 08 2012 - 23:30:01 PST