[gmx-users] how to simulate a line charge
Justin A. Lemkul
jalemkul at vt.edu
Sat Aug 13 13:04:41 CEST 2011
Amit Choubey wrote:
> I change the maximum charge group size defined in the
> include/types/nblist.h header from 32 to 267. Then grompp worked fine
> but the mdrun did not start. The following error came out
>
> Program mdrun_jptlc, VERSION 4.5.3
> Source code file: ns.c, line: 2417
>
> Fatal error:
> Max #atoms in a charge group: 267 > 64
>
> /* Verify whether largest charge group is <= max cg.*
> * This is determined by the type of the local exclusion type *
> * Exclusions are stored in bits. (If the type is not large*
> * enough, enlarge it, unsigned char -> unsigned short -> unsigned
> long)*
> */
The solution is described in the comment above.
> maxcg = sizeof(t_excl)*8;
Increase the size here.
-Justin
> if (nr_in_cg > maxcg)
> {
> gmx_fatal(FARGS,"Max #atoms in a charge group: %d > %d\n",
> nr_in_cg,maxcg);
> }
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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