[gmx-users] fatal error: 1 particles communicated to PME node 1 are more than a cell length out of the do main decomposition cell of their charge group

[Nilesh Dhumal]

Actullay I started with 1.0-nm cutoff for  Coulomb and vdW. Its giving
error for cutoff value and box size (increase the box size or reduce the
cutoff). I can't change the box size because density of system also
changes so I reduced the cutoff value.



On Fri, September 4, 2009 4:49 pm, Justin A. Lemkul wrote:
>

>
> Nilesh Dhumal wrote:
>
>> Hello,
>>
>>
>> I am trying to equilibrate a ionic liquid system (EMI-BF4) in Gromacs
>> 4.0.5 version.  The  minimization went OK, but in the equilibration at
>> constant pressure
>>
>
> <snip>
>
>
>> rlist               =  0.6 coulombtype         = PME vdwtype
>> = cut-off
>> rcoulomb            =  0.6 rvdw                =  0.6
>
> What motivated these cutoff values?  These are shorter than any I've ever
> seen (some of the older AMBER publications used a 0.7-nm cutoff for
> Coulomb and vdW);
> could be causing problems, especially in the setup of domain
> decomposition.
>
> -Justin
>
>
> --
> ========================================
>
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
>
> ========================================
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
>  Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org. Can't post? Read
> http://www.gromacs.org/mailing_lists/users.php
>
>
>