[gmx-users] Normal Mode Analysis in Double-Precision

David Osguthorpe david.osguthorpe at gmail.com
Thu Jul 31 20:26:40 CEST 2008

>    Could it be that this, second, compilation might have caused some
>    problems -- I had GROMACS compiled in single-precision, and it worked
>    fine -- could compiling in double-precision after the initial
>    single-precision overrun some files? I'm not sure anymore...

from experience if you recompile in a directory from a previous GROMACS
single precision make you need to do make distclean before switching to double
- otherwise you do get random problems such as segfaults/infinite forces


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