[gmx-users] short range nonbondeds = 0 in power4

[Atte Sillanpää]

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
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++