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

Inon Sharony InonShar at post.TAU.ac.IL
Thu Jul 31 14:50:55 CEST 2008

 Hi Ran, thanks for the reply 

I ran "make tests" after compiling with double precision, and it came out fine. 

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... 

Also, the grompp in double-precision works fine (no warnings, etc.) but I get the segfault from mdrun (also in double-precision). Sometimes this happens in the first minimization step, and sometimes in the second. I was told that this might hint that the input file/s (e.g. the *.gro file) were input in single- and not double-precision. However, since the files have coordinates written in nanometers to four significant digits, I can't see how the input numbers could be in single or double precision. It was suggested that I insert a "print to screen" line in the source code immediately after the *.gro file is read, to see if the printed data is in single-precision or double-precision format. What do you think? 

Thanks again, everyone

Inon   Sharony
ינון     שרוני
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