[gmx-users] Strange error from my simulation

[David van der Spoel]

Stéphane Téletchéa wrote:
> While switching from NVT to NPT, i'm crashing my simulation.
> 
> The error message seen is (repeated 10 times, then mdrun aborts):
> #####
> Step 1  Warning: pressure scaling more than 1%, mu: -1.59647e+20 
> -1.59647e+20 -1.59647e+20
> Correcting invalid box:
> old box (3x3):
>    old box[    0]={-9.82630e+20,  0.00000e+00, -0.00000e+00}
>    old box[    1]={ 0.00000e+00, -8.90833e+20, -0.00000e+00}
>    old box[    2]={ 0.00000e+00,  0.00000e+00, -1.12456e+21}
> new box (3x3):
>    new box[    0]={-9.82630e+20,  0.00000e+00, -0.00000e+00}
>    new box[    1]={ 0.00000e+00, -8.90833e+20, -0.00000e+00}
>    new box[    2]={ 0.00000e+00,  8.90833e+20, -1.12456e+21}
> .....
> -------------------------------------------------------
> Program mdrun_lam, VERSION 3.3.1
> Source code file: ns.c, line: 265
> 
> Fatal error:
> Box was shifted at least 10 times. Please see log-file.
> -------------------------------------------------------
> #####
> 
what is the pressure in you nvt runs?
what is it in the npt runs?

-- 
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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