* all detected ncore_tot physical cores. We are currently not
* checking for that here.
*/
- int numRanksTot = cr->nnodes * (isMultiSim(ms) ? ms->nsim : 1);
+ int numRanksTot = cr->nnodes * (isMultiSim(ms) ? ms->numSimulations_ : 1);
int numAtomsPerRank = mtop.natoms / cr->nnodes;
int numCoresPerRank = hwinfo.ncore_tot / numRanksTot;
if (numAtomsPerRank < c_numAtomsPerCoreSquaredSmtThreshold * gmx::square(numCoresPerRank))