[gmx-users] ci variable range error in parallel but NOT in serial

[David van der Spoel]

dtmirij wrote:
> For the two processor job:
>>From my .mdp file, the pressure input data is as follows:
> _________________________________________________________________________
> ; Pressure coupling      =
> Pcoupl                   = Berendsen
> Pcoupltype               = Anisotropic
> ; Time constant (ps), compressibility (1/bar) and reference P (bar) =
> tau_p                    = 1.0   1.0 1.0
> compressibility          = 5e-6  5e-6  5e-6  0 0 0
> ref_p                    = 1.0 1.0  1.0  1.0 1.0  1.0
> __________________________________________________________________________
> 
> The box info for the starting structure is as follows:
> boxx=6.20239
> boxy=6.81389
> boxz=8.61949
> __________________________________________________________________________
> 
> at 20504.000000 ps 
> boxx=5.992789
> boxy=6.585367
> boxz=8.999877
> __________________________________________________________________________
> 
> I can't give the value of the box_lengths "right" before the crash as I
> wrote out every 4 ps.
> 
> I am running a coarse grained lipid and water simulation DPPC/W
> 
We need the whole box, not just one vector. However you can see that the 
box is deforming. You probably want an much longer tau_p. Nevertheless 
if your notation is right something may be fishy.

-- 
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
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