[gmx-developers] grompp checks on rlistlong

[hess at sbc.su.se]

Hi,

I think you're right.
I'll fix it.

Berk

> Dear Gromacs Developers,
>
> I am doing some test with the different vdw/elect algorithms of
> gromacs-4.5.1 and I think
> to have find a small error in readir.c:~2486
>
>  if (EVDW_IS_ZERO_AT_CUTOFF(ir->vdwtype) &&
>                 rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw)
>             {
>                 sprintf(warn_buf,"The sum of the two largest charge group
> radii (%f) is larger than %s (%f) - rvdw (%f)\n",
>                         rvdw1+rvdw2,
>                         ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
>                         ir->rlist,ir->rvdw);
> <<-------------------------- should't it be
> ir->rlistlong?
>                 if (ir_NVE(ir))
>                 {
>                     warning(wi,warn_buf);
>                 }
>                 else
>                 {
>                     warning_note(wi,warn_buf);
>                 }
>             }
>
>
> Best,
> Carlo--
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