[gmx-users] Normal Mode Analysis in Double-Precision
InonShar at post.TAU.ac.IL
Sun Aug 3 11:55:10 CEST 2008
I now performed:
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
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