Merge pull request #2590 from ye-luo/fix-vmcbatch

Fix VMCBatched due to num_global_walkers.
QMCPACK · Jul 21, 2020 · 29debaa · 29debaa
2 parents 59ec8b9 + 2aaa438
commit 29debaa
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diff --git a/src/QMCDrivers/QMCDriverNew.cpp b/src/QMCDrivers/QMCDriverNew.cpp
@@ -127,6 +127,9 @@ void QMCDriverNew::startup(xmlNodePtr cur, QMCDriverNew::AdjustedWalkerCounts aw
             << "                    on rank 0, walkers_per_crowd =" << awc.walkers_per_crowd << std::endl
             << std::endl;
 
+  // set num_global_walkers explicitly and then make local walkers.
+  population_.set_num_global_walkers(awc.global_walkers);
+
   makeLocalWalkers(awc.walkers_per_rank[myComm->rank()], awc.reserve_walkers,
                    ParticleAttrib<TinyVector<QMCTraits::RealType, 3>>(population_.get_num_particles()));
 
@@ -289,6 +292,7 @@ void QMCDriverNew::makeLocalWalkers(IndexType nwalkers,
                                     RealType reserve,
                                     const ParticleAttrib<TinyVector<QMCTraits::RealType, 3>>& positions)
 {
+  // ensure nwalkers local walkers in population_
   if (population_.get_walkers().size() == 0)
   {
     population_.createWalkers(nwalkers, reserve);

diff --git a/src/QMCDrivers/tests/test_DMCBatched.cpp b/src/QMCDrivers/tests/test_DMCBatched.cpp
@@ -89,6 +89,7 @@ TEST_CASE("DMCDriver+QMCDriverNew integration", "[drivers]")
   dmcdriver.process(node);
   CHECK(dmcdriver.getBranchEngine() != nullptr);
   CHECK(dmcdriver.get_living_walkers() == 32);
+  CHECK(population.get_num_global_walkers() == 32);
   CHECK(population.get_num_local_walkers() == 32);
   QMCTraits::IndexType reserved_walkers = population.get_num_local_walkers() + population.get_dead_walkers().size();
   CHECK(reserved_walkers == 48);