[gmx-users] [gmx-developers] double precision, gmx-3.3.1 and 3.3.2 do not work for me

[David.Osguthorpe at UCHSC.edu]

Hi,

Sorry for the delay but Im having problems with sending email to this list - some spam filters must be at work.


I think Ive had the same problem - at least the symptoms were the same - a running single precision dataset
when supplied to a double precision program gave instant infinite forces as shown
- more specifically for me the LJ-14 and Coul-14 were the ones which gave rise to the problem having stupidly
high energies.

However, I had another double precision version on another machine and when I tried there it worked.

So it was obviously the build - Id copied the double precision source from a single precision  compile.

I redid the build with two important steps

make clean

and

make distclean

re-did the configure using the configure from the other machine ( but as far as I could it was the same as the
current machine)

and the program now works.

I dont really know what happened and why the new build works but Im suspicous of the make distclean - I could
well have not done that previously.

There was the issue of a system upgrade around this time which updated the gcc version.


David

PS this is probably html email - because of the spam issues Im having to run this using crappy webmail.


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