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

Inon Sharony InonShar at post.TAU.ac.IL
Sun Aug 3 11:55:10 CEST 2008

I now performed:

make distclean
./configure --disable-float
make install
make links

All executed without problems. Now I no longer have segmentation  
faults (thanks David!), however the energy minimization still does not  
achieve 1E-05 kJ / mole nm convergence (only as good as ~5E-04 for  
pentane). When I looked in the *.tpr file I saw that the coordinates  
are still given to three significant figures, meaning that the last  
two decimal places (fourth and fifth to the right of the decimal  
point) are always zero. I understood from Ran that this means the data  
is still in single-precision. How could this be?

Can anyone please help me get proper, double-precision from my simulations?

Thanks, and have a glorious week.


Quoting "David Osguthorpe" <david.osguthorpe at gmail.com>:

>>    Could it be that this, second, compilation might have caused
>>    problems -- I had GROMACS compiled in single-precision, and it
>>    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
> single precision make you need to do make distclean before
> to double
> - otherwise you do get random problems such as segfaults/infinite
> David
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Inon   Sharony
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