Pgi64/8.0/1: Difference between revisions
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Revision as of 17:39, 12 January 2009
It seems that using pgi64/8.0/1 causes problems for GMIN, at least when you are using the CHARMM forcefield. CHARMM however is unaffected i.e. if an old version of pgi64 i.e. 7.2/5 is used to compile the GMIN code and 8.0/1 is used for CHARMM - all is well. This problem seems only to affect big systems (i.e. influenza HA fragments of 2.5k atoms) and results in NaNs and Infs appearing everywhere (coordinates, energy etc!)
Essentially - don't use pgi64/8.0/1!