Atte Sillanpää wrote:
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).
can you try a small water box on one processor?
just to eliminate problems. if you can simulate, that means the forces
are correct (or zero too...) try printing the forces in other words.
just do one step with all output turned on.
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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--
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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