News & Announcements
CHARMM versions on Biowulf (Biowulf)
Date: 31 October 2007From: Rick Venable (venabler@nhlbi.nih.gov)
Unless there are any objections (RSVP), I propose the following changes to the 'qcharmm' and 'mpicharmm' cover scripts on Biowulf: [1] make c33b2 the default release version [2] retire release versions prior to c31b2 [3] add access to c34b1 The most significant change (other than adding c34b1) is that trajectory files produced on the InfiniBand nodes with c33b2 using the PathScale compiler should now be 32-bit compatible; this was not the case for c32b2, but that issue has now been resolved. Another change is that for c33b2 and later, fort=3Dg77 will be replaced by fort=3Dgfort, a consequence of how the GNU compilers are evolving. For those using the current default version, I recommend adding the 'vrsn=3Dc31b2' option to scripts using 'mpicharmm' for any ongoing simulations. I will send another message shortly before the effective date. Regards, -- Rick Venable 5635 FL/T906 Membrane Biophysics Section NIH/NHLBI Lab. of Computational Biology Bethesda, MD 20892-9314 U.S.A. (301) 496-1905 venabler AT nhlbi*nih*gov