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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