[gmx-users] energy components zero in double precision?
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 31 08:28:35 CET 2007
David Mobley wrote:
> 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...
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 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
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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