I was not sure if changing the size of maxcg would not negatively influence anything else. I will give it a try. Thanks Justin
On Sat, Aug 13, 2011 at 4:04 AM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> >
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