The grompp note for charge-group radii larger than the buffer size
for VdW interactions only checked for rlist, not rlistlong.
Fixes #1164
Change-Id: I85a615e6c004503440bcae52c220540a843107d0
* not be zero at the cut-off.
*/
if (EVDW_IS_ZERO_AT_CUTOFF(ir->vdwtype) &&
- rvdw1 + rvdw2 > ir->rlist - ir->rvdw)
+ rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw)
{
- sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than rlist (%f) - rvdw (%f)\n",
+ sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than %s (%f) - rvdw (%f)\n",
rvdw1+rvdw2,
- ir->rlist, ir->rvdw);
+ ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
+ ir->rlistlong, ir->rvdw);
if (ir_NVE(ir))
{
warning(wi, warn_buf);