[gmx-users] how to simulate a line charge
kgp.amit at gmail.com
Sun Aug 14 00:21:16 CEST 2011
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 <jalemkul at 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
> The solution is described in the comment above.
> maxcg = sizeof(t_excl)*8;
> Increase the size here.
> if (nr_in_cg > maxcg)
>> gmx_fatal(FARGS,"Max #atoms in a charge group: %d > %d\n",
> 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
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