[gmx-users] "pressure scaling more than 1%"

[Nuno R. L. Ferreira]

On Tuesday 22 June 2004 02:20 pm, Semen Esilevsky wrote:
> Dear all,
> Yet another stupid question:
> When I'm trying to run a simulation of DMPC monolayer
> it works Ok. When I combined two such monolayers into
> bilayer I got the following:
>
> Step 7  Warning: pressure scaling more than 1%, mu:
> -0.273916 -0.273916 -0.273916
>

Increase your tau_p.

> And in the log file there is an endless sequence of
> messages:
>
> Correcting invalid box:
> old box (3x3):
>    old box[    0]={-1.45079e+00,  0.00000e+00,
> -0.00000e+00}
>    old box[    1]={ 0.00000e+00, -1.45079e+00,
> -0.00000e+00}
>    old box[    2]={ 0.00000e+00,  3.50561e+04,
> -1.81349e+00}
> new box (3x3):
>    new box[    0]={-1.45079e+00,  0.00000e+00,
> -0.00000e+00}
>    new box[    1]={ 0.00000e+00, -1.45079e+00,
> -0.00000e+00}
>    new box[    2]={ 0.00000e+00,  3.50575e+04,
> -1.81349e+00}
> Correcting invalid box:
> old box (3x3):
>    old box[    0]={-1.45079e+00,  0.00000e+00,
> -0.00000e+00}
>    old box[    1]={ 0.00000e+00, -1.45079e+00,
> -0.00000e+00}
>    old box[    2]={ 0.00000e+00,  3.50575e+04,
> -1.81349e+00}
> new box (3x3):
>    new box[...
>
> What is it and how to fix it?
> Thank you in advance.
>
> Semen
>
>
>
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-- 
**********************************************
Nuno Ricardo Santos Loureiro da Silva Ferreira
Grupo de Química Biológica 
Departamento Química
Universidade de Coimbra
Portugal
www.biolchem.qui.uc.pt
**********************************************
"Do not worry about your difficulties in maths.
 I can assure you that mine are still greater."
                                   emc2