On Thu, 14 Sep 2006, David van der Spoel wrote:
I've run into a mysterious problem. The versions 3.3. and 3.3.1 compile and
execute, but the short range coulomb and LJ energies come out as zero when
using the mpi-version. Serial code works ok (mpi version gives zero if run
using just one cpu). No errors, no warnings.
...
if you suspect PME, then try running without it.
Hi again,
the short range energies come out as zero with all electrostatic
methods cut-off, PME, shift. But only the short range. Other
components get some numbers (and you _can_ continue the simulation for
at least thousands of steps).
Cheers,
Atte
--
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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