[gmx-developers] grompp checks on rlistlong

[hess at sbc.su.se]

Hi,

I changed the check to always work on rlist only.

Berk

> 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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