Announcement: Intel or PGI compiled binaries ignore CHARMM 1-4 interactions

Ole Schütt o... at
Wed Sep 9 13:16:51 UTC 2015

Dear Users,

recently the CP2K developers team has significantly increased its testing 
efforts. Unfortunately, success in this discipline is usually not 

Last week we discovered an issue with the parsing of CHARMM forcefields.
It caused any CP2K binary built with the Intel or PGI compiler to ignored 
1-4 interaction in MM and QMMM simulations.
We implemented a workaround in svn-revision 15765 and also backported this 
to the 2.6 branch.
Binaries built with gfortran, xlf90, or cray are not affected.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list