David Mobley wrote:
All,
I'm having a perplexing problem(?) with a double-precision version of
GROMACS 3.3 I just compiled. I'm using it to reprocess a single frame
of a trr file using mdrun -rerun and a particular mdp file, topology,
and gro, and looking at the resulting energies. For some reason, my
coulomb-14 and LJ-14 energies are zero when I use the double precision
version, but if I do EXACTLY the same test using the single precision
version, coulomb-14 and LJ-14 energies are nonzero.
Does anyone have any idea what might be going on? Should I be
submitting a bugzilla, or is there something I should be
troubleshooting regarding my compilation? There didn't seem to be any
problems, and GROMACS runs without errors in both cases...
David,
have you tried running any other simulation with the new compilation? If
there really are forces missing it should crash very fast. Could it be
something with mixed up libraries, e.g. fftw?
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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