From: Aravinda Munasinghe (aravinda1879_at_gmail.com)
Date: Sun May 26 2019 - 13:29:41 CDT
If I remember correctly, this error comes due to box volume becoming too
small with respect to initially defined grid space for PME calculations.
You should be able to restart the calculation from the restart files and
continue the simulation, which will define a new grid space to the new box
You are defining a box with 65A dimensions when your box is itself 60A. So,
during NPT, your box rapidly shrinks.
On Sun, May 26, 2019 at 8:12 AM Adupa Vasista <adupavasista_at_gmail.com>
> I am doing a normal water box equilibration simulation (NPT).
> I used packmol to create the box(60*60*60) and origin as (30,30,30).
> When i increase the cell basis vector its running upto some steps and
> again the error is popping.
> Please let me know the root cause of this problem.I know that during
> minimization box will be shrinking.What does that do with this error. I am
> Sharing the Conf file.
> cellBasisVector1 65.0 0.0 0.0
> cellBasisVector2 0.0 65.0 0.0
> cellBasisVector3 0.0 0 65.0
> cellOrigin 30 30 30
> Thank You.
> *A.VasistaM.Tech,Department Of Chemical Engineering,*
> *IIT Guwahati.*
-- Aravinda Munasinghe,
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