Do not count PME only rank when initializing NBNXM

Non-local particles should only exist when there is are more than one PP rank.

Change-Id: Ife99786652dc634039c59f530d2489bf3976c476

diff --git a/src/gromacs/nbnxm/nbnxm_setup.cpp b/src/gromacs/nbnxm/nbnxm_setup.cpp
index 503400df726c27e4bef145f10e03e323546d39b7..58fee75e6a831e5125475b573f19900e0f701f78 100644 (file)
--- a/src/gromacs/nbnxm/nbnxm_setup.cpp
+++ b/src/gromacs/nbnxm/nbnxm_setup.cpp
@@ -391,11 +391,10 @@ std::unique_ptr<nonbonded_verlet_t> init_nb_verlet(const gmx::MDLogger&     mdlo
     Nbnxm::KernelSetup kernelSetup = pick_nbnxn_kernel(mdlog, fr->use_simd_kernels, hardwareInfo,
                                                        nonbondedResource, ir, fr->bNonbonded);
 
-    const bool haveMultipleDomains = (DOMAINDECOMP(cr) && cr->dd->nnodes > 1);
+    const bool haveMultipleDomains = havePPDomainDecomposition(cr);
 
     bool           bFEP_NonBonded = (fr->efep != efepNO) && haveFepPerturbedNBInteractions(mtop);
-    PairlistParams pairlistParams(kernelSetup.kernelType, bFEP_NonBonded, ir->rlist,
-                                  havePPDomainDecomposition(cr));
+    PairlistParams pairlistParams(kernelSetup.kernelType, bFEP_NonBonded, ir->rlist, haveMultipleDomains);
 
     setupDynamicPairlistPruning(mdlog, ir, mtop, box, fr->ic, &pairlistParams);