Merge branch 'develop' into origin/update_multi_for_clang11_second_try

QMCPACK · Mar 3, 2021 · d2c607f · d2c607f
2 parents 276773f + f51d115
commit d2c607f
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Showing 59 changed files with 73 additions and 154 deletions.
diff --git a/src/QMCDrivers/DMC/DMCDriverInput.cpp b/src/QMCDrivers/DMC/DMCDriverInput.cpp
@@ -19,15 +19,9 @@ void DMCDriverInput::readXML(xmlNodePtr node)
 {
   ParameterSet parameter_set_;
   std::string reconfig_str;
-  parameter_set_.add(reconfig_str, "reconfiguration");
-  if (!reconfig_str.empty() && reconfig_str != "no" && reconfig_str != "runwhileincorrect")
-    throw std::runtime_error(
-        "Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the "
-        "reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to "
-        "\"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.");
-  reconfiguration_ = (reconfig_str == "runwhileincorrect");
-  parameter_set_.add(NonLocalMove, "nonlocalmove");
-  parameter_set_.add(NonLocalMove, "nonlocalmoves");
+  parameter_set_.add(reconfig_str, "reconfiguration", {"no", "yes", "runwhileincorrect"});
+  parameter_set_.add(NonLocalMove, "nonlocalmove", {"no", "yes", "v0", "v1", "v3"});
+  parameter_set_.add(NonLocalMove, "nonlocalmoves", {"no", "yes", "v0", "v1", "v3"});
   parameter_set_.add(max_age_, "MaxAge");
 
   // from DMC.cpp put(xmlNodePtr)
@@ -45,6 +39,23 @@ void DMCDriverInput::readXML(xmlNodePtr node)
 
   parameter_set_.put(node);
 
+  if (reconfig_str == "yes")
+    throw std::runtime_error(
+        "Reconfiguration is currently broken and gives incorrect results. Set reconfiguration=\"no\" or remove the "
+        "reconfiguration option from the DMC input section. To run performance tests, please set reconfiguration to "
+        "\"runwhileincorrect\" instead of \"yes\" to restore consistent behaviour.");
+  reconfiguration_ = (reconfig_str == "yes");
+
+  if (NonLocalMove == "yes" || NonLocalMove == "v0")
+    app_summary() << "  Using Non-local T-moves v0, M. Casula, PRB 74, 161102(R) (2006)";
+  else if (NonLocalMove == "v1")
+    app_summary() << "  Using Non-local T-moves v1, M. Casula et al., JCP 132, 154113 (2010)";
+  else if (NonLocalMove == "v3")
+    app_summary() << "  Using Non-local T-moves v3, an approximation to v1";
+  else
+    app_summary() << "  Using Locality Approximation";
+  app_summary() << std::endl;
+
   // TODO: similar check for alpha and gamma
   if (max_age_ < 0)
     throw std::runtime_error("Illegal input for MaxAge in DMC input section");

diff --git a/src/QMCDrivers/DMC/DMCFactoryNew.cpp b/src/QMCDrivers/DMC/DMCFactoryNew.cpp
@@ -21,6 +21,11 @@ QMCDriverInterface* DMCFactoryNew::create(const ProjectData& project_data, MCPop
   comm->barrier_and_abort("DMC batched driver is not supported by legacy CUDA builds.");
 #endif
 
+  app_summary() << "\n========================================"
+                   "\n  Reading DMC driver XML input section"
+                   "\n========================================"
+                << std::endl;
+
   QMCDriverInput qmcdriver_input;
   qmcdriver_input.readXML(input_node_);
   DMCDriverInput dmcdriver_input;

diff --git a/src/QMCDrivers/QMCDriverInput.cpp b/src/QMCDrivers/QMCDriverInput.cpp
@@ -55,9 +55,10 @@ void QMCDriverInput::readXML(xmlNodePtr cur)
   parameter_set.add(num_crowds_, "crowds");
   parameter_set.add(serialize_walkers, "crowd_serialize_walkers", {"no", "yes"});
   parameter_set.add(walkers_per_rank_, "walkers_per_rank");
+  parameter_set.add(walkers_per_rank_, "walkers", {}, TagStatus::UNSUPPORTED);
   parameter_set.add(total_walkers_, "total_walkers");
-  parameter_set.add(steps_between_samples_, "stepsbetweensamples");
-  parameter_set.add(samples_per_thread_, "samplesperthread");
+  parameter_set.add(steps_between_samples_, "stepsbetweensamples", {}, TagStatus::UNSUPPORTED);
+  parameter_set.add(samples_per_thread_, "samplesperthread", {}, TagStatus::UNSUPPORTED);
   parameter_set.add(requested_samples_, "samples");
   parameter_set.add(tau_, "timestep");
   parameter_set.add(tau_, "time_step");
@@ -119,6 +120,11 @@ void QMCDriverInput::readXML(xmlNodePtr cur)
   }
 
   crowd_serialize_walkers_ = serialize_walkers == "yes";
+  if (crowd_serialize_walkers_)
+    app_summary() << "  Batched operations are serialized over walkers." << std::endl;
+  if (scoped_profiling_)
+    app_summary() << "  Profiler data collection is enabled in this driver scope." << std::endl;
+
 
   if (check_point_period_.period < 1)
     check_point_period_.period = max_blocks_;

diff --git a/src/QMCDrivers/QMCDriverNew.cpp b/src/QMCDrivers/QMCDriverNew.cpp
@@ -134,11 +134,6 @@ void QMCDriverNew::checkNumCrowdsLTNumThreads(const int num_crowds)
  */
 void QMCDriverNew::startup(xmlNodePtr cur, QMCDriverNew::AdjustedWalkerCounts awc)
 {
-  if (driver_scope_profiler_.isActive())
-    app_summary() << "  Profiler data collection is enabled in this driver scope." << std::endl;
-  if (!dispatchers_.are_walkers_batched())
-    app_summary() << "  Batched operations are serialized over walkers." << std::endl;
-
   app_summary() << this->QMCType << " Driver running with target_walkers = " << awc.global_walkers << std::endl
                 << "                               walkers_per_rank = " << awc.walkers_per_rank << std::endl
                 << "                               num_crowds = " << awc.walkers_per_crowd.size() << std::endl

diff --git a/src/QMCDrivers/VMC/VMCBatched.cpp b/src/QMCDrivers/VMC/VMCBatched.cpp
@@ -234,11 +234,6 @@ void VMCBatched::process(xmlNodePtr node)
         adjustGlobalWalkerCount(myComm->size(), myComm->rank(), qmcdriver_input_.get_total_walkers(),
                                 qmcdriver_input_.get_walkers_per_rank(), 1.0, qmcdriver_input_.get_num_crowds());
 
-    if (vmcdriver_input_.get_use_drift())
-      app_log() << "  Random walking with drift" << std::endl;
-    else
-      app_log() << "  Random walking without drift" << std::endl;
-
     Base::startup(node, awc);
   }
   catch (const UniformCommunicateError& ue)

diff --git a/src/QMCDrivers/VMC/VMCDriverInput.cpp b/src/QMCDrivers/VMC/VMCDriverInput.cpp
@@ -18,15 +18,17 @@ VMCDriverInput::VMCDriverInput(bool use_drift) : use_drift_(use_drift) {}
 void VMCDriverInput::readXML(xmlNodePtr node)
 {
   ParameterSet parameter_set_;
-  std::string use_drift("yes");
-  parameter_set_.add(use_drift, "usedrift");
-  parameter_set_.add(use_drift, "use_drift");
+  std::string use_drift;
+  parameter_set_.add(use_drift, "usedrift", {"yes", "no"});
+  parameter_set_.add(use_drift, "use_drift", {"yes", "no"});
   parameter_set_.add(samples_, "samples");
-  parameter_set_.add(samples_per_thread_, "samplesperthread");
-  parameter_set_.add(steps_between_samples_, "stepsbetweensamples");
   parameter_set_.put(node);
-  if (use_drift == "no")
-    use_drift_ = false;
+
+  use_drift_ = use_drift == "yes";
+  if (use_drift_)
+    app_log() << "  Random walking with drift" << std::endl;
+  else
+    app_log() << "  Random walking without drift" << std::endl;
 }
 
 std::ostream& operator<<(std::ostream& o_stream, const VMCDriverInput& vmci) { return o_stream; }

diff --git a/src/QMCDrivers/VMC/VMCDriverInput.h b/src/QMCDrivers/VMC/VMCDriverInput.h
@@ -36,17 +36,13 @@ class VMCDriverInput
    *  Do not write out blocks of gets for variables like this
    *  there is are code_generation tools in QMCPACK_ROOT/utils/code_tools
    */
-  bool use_drift_                  = true;
-  IndexType samples_per_thread_    = -1;
-  IndexType samples_               = -1;
-  IndexType steps_between_samples_ = -1;
+  bool use_drift_    = true;
+  IndexType samples_ = -1;
   /** @} */
 
 public:
   bool get_use_drift() const { return use_drift_; }
-  IndexType get_samples_per_thread() const { return samples_per_thread_; }
   IndexType get_samples() const { return samples_; }
-  IndexType get_steps_between_samples() const { return steps_between_samples_; }
 
   friend std::ostream& operator<<(std::ostream& o_stream, const VMCDriverInput& vmci);
 };

diff --git a/src/QMCDrivers/VMC/VMCFactoryNew.cpp b/src/QMCDrivers/VMC/VMCFactoryNew.cpp
@@ -29,6 +29,11 @@ QMCDriverInterface* VMCFactoryNew::create(const ProjectData& project_data,
   comm->barrier_and_abort("VMC batched driver is not supported by legacy CUDA builds.");
 #endif
 
+  app_summary() << "\n========================================"
+                   "\n  Reading VMC driver XML input section"
+                   "\n========================================"
+                << std::endl;
+
   QMCDriverInput qmcdriver_input;
   qmcdriver_input.readXML(input_node_);
   VMCDriverInput vmcdriver_input;

diff --git a/src/QMCDrivers/WFOpt/QMCWFOptFactoryNew.cpp b/src/QMCDrivers/WFOpt/QMCWFOptFactoryNew.cpp
@@ -15,6 +15,11 @@ QMCOptimizeBatched* QMCWFOptFactoryNew(xmlNodePtr cur,
                                        SampleStack& samples,
                                        Communicate* comm)
 {
+  app_summary() << "\n========================================"
+                   "\n  Reading WFOpt driver XML input section"
+                   "\n========================================"
+                << std::endl;
+
   QMCDriverInput qmcdriver_input;
   qmcdriver_input.readXML(cur);
   VMCDriverInput vmcdriver_input;
@@ -32,6 +37,11 @@ QMCFixedSampleLinearOptimizeBatched* QMCWFOptLinearFactoryNew(xmlNodePtr cur,
                                                               SampleStack& samples,
                                                               Communicate* comm)
 {
+  app_summary() << "\n========================================"
+                   "\n  Reading WFOpt driver XML input section"
+                   "\n========================================"
+                << std::endl;
+
   QMCDriverInput qmcdriver_input;
   qmcdriver_input.readXML(cur);
   VMCDriverInput vmcdriver_input;

diff --git a/src/QMCDrivers/tests/ValidQMCInputSections.h b/src/QMCDrivers/tests/ValidQMCInputSections.h
@@ -43,7 +43,6 @@ constexpr std::array<const char*, 3> valid_vmc_input_sections{
     <parameter name="crowds">                 8 </parameter>
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="total_walkers">          32 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>
@@ -57,7 +56,6 @@ constexpr std::array<const char*, 3> valid_vmc_input_sections{
     <parameter name="crowds">                 1 </parameter>
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="total_walkers">          1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>

diff --git a/src/QMCDrivers/tests/test_QMCDriverInput.cpp b/src/QMCDrivers/tests/test_QMCDriverInput.cpp
@@ -32,8 +32,10 @@ TEST_CASE("QMCDriverInput readXML", "[drivers]")
     REQUIRE(qmcdriver_input.get_qmc_method().size() > 0);
   };
 
-  std::for_each(testing::valid_vmc_input_sections.begin(), testing::valid_vmc_input_sections.end(), xml_test);
+  std::for_each(testing::valid_vmc_input_sections.begin() + testing::valid_vmc_input_vmc_batch_index,
+                testing::valid_vmc_input_sections.end(), xml_test);
 
-  std::for_each(testing::valid_dmc_input_sections.begin(), testing::valid_dmc_input_sections.end(), xml_test);
+  std::for_each(testing::valid_dmc_input_sections.begin() + testing::valid_dmc_input_dmc_batch_index,
+                testing::valid_dmc_input_sections.end(), xml_test);
 }
 } // namespace qmcplusplus
diff --git a/src/QMCDrivers/tests/test_VMCDriverInput.cpp b/src/QMCDrivers/tests/test_VMCDriverInput.cpp
@@ -18,7 +18,6 @@
 
 namespace qmcplusplus
 {
-
 TEST_CASE("VMCDriverInput readXML", "[drivers]")
 {
   auto xml_test = [](const char* driver_xml) {
@@ -31,7 +30,8 @@ TEST_CASE("VMCDriverInput readXML", "[drivers]")
     REQUIRE(vmcdriver_input.get_use_drift() == false);
   };
 
-  std::for_each(testing::valid_vmc_input_sections.begin(), testing::valid_vmc_input_sections.end(), xml_test);
+  std::for_each(testing::valid_vmc_input_sections.begin() + testing::valid_vmc_input_vmc_batch_index,
+                testing::valid_vmc_input_sections.end(), xml_test);
 }
 
 

diff --git a/src/QMCHamiltonians/NonLocalTOperator.cpp b/src/QMCHamiltonians/NonLocalTOperator.cpp
@@ -65,11 +65,11 @@ int NonLocalTOperator::put(xmlNodePtr cur)
     o << "  Using Non-local T-moves v3, an approximation to v1";
   }
   else
-  {
-    APP_ABORT("NonLocalTOperator::put unknown nonlocalmove option " + use_tmove);
-  }
+    throw std::runtime_error("NonLocalTOperator::put unknown nonlocalmove option " + use_tmove);
+
 #pragma omp master
   app_log() << o.str() << std::endl;
+
   return v_tmove;
 }
 
@@ -84,33 +84,17 @@ int NonLocalTOperator::thingsThatShouldBeInMyConstructor(const std::string& non_
   plusFactor  = Tau * Gamma;
   minusFactor = -Tau * (1.0 - Alpha * (1.0 + Gamma));
   int v_tmove = TMOVE_OFF;
-  std::ostringstream o;
 
   if (non_local_move_option == "no")
-  {
     v_tmove = TMOVE_OFF;
-    o << "  Using Locality Approximation";
-  }
   else if (non_local_move_option == "yes" || non_local_move_option == "v0")
-  {
     v_tmove = TMOVE_V0;
-    o << "  Using Non-local T-moves v0, M. Casula, PRB 74, 161102(R) (2006)";
-  }
   else if (non_local_move_option == "v1")
-  {
     v_tmove = TMOVE_V1;
-    o << "  Using Non-local T-moves v1, M. Casula et al., JCP 132, 154113 (2010)";
-  }
   else if (non_local_move_option == "v3")
-  {
     v_tmove = TMOVE_V3;
-    o << "  Using Non-local T-moves v3, an approximation to v1";
-  }
   else
-  {
-    APP_ABORT("NonLocalTOperator::put unknown nonlocalmove option " + non_local_move_option);
-  }
-  app_log() << o.str() << std::endl;
+    throw std::runtime_error("NonLocalTOperator::put unknown nonlocalmove option " + non_local_move_option);
   return v_tmove;
 }
 void NonLocalTOperator::reset() { Txy.clear(); }

diff --git a/tests/molecules/He_ae/det_He_opt_batch.xml b/tests/molecules/He_ae/det_He_opt_batch.xml
@@ -74,10 +74,9 @@
  <qmc method="linear_batch" move="pbyp" checkpoint="-1" gpu="yes">
    <parameter name="blocks">   5 </parameter>
    <parameter name="warmupsteps"> 1 </parameter>
-   <parameter name="stepsbetweensamples">  1 </parameter>
    <parameter name="substeps"> 2     </parameter>
    <parameter name="timestep"> 1.0  </parameter>
-   <parameter name="walkers">  1 </parameter>
+   <parameter name="walkers_per_rank">  1 </parameter>
    <parameter name="samples">  5  </parameter>
    <parameter name="minwalkers">  1e-3 </parameter>
    <parameter name="useDrift">   no </parameter>

diff --git a/tests/performance/C-graphite/sample/dmc-a64-e256-cpu/C-graphite-S256-dmc.xml b/tests/performance/C-graphite/sample/dmc-a64-e256-cpu/C-graphite-S256-dmc.xml
@@ -42,7 +42,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  16 </parameter>
@@ -53,7 +52,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  16 </parameter>

diff --git a/tests/performance/C-graphite/sample/dmc-a64-e256-gpu/C-graphite-S256-dmc.xml b/tests/performance/C-graphite/sample/dmc-a64-e256-gpu/C-graphite-S256-dmc.xml
@@ -42,7 +42,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                256 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  16 </parameter>
@@ -53,7 +52,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                256 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  16 </parameter>

diff --git a/tests/performance/C-molecule/sample/dmc-C12-e48-pp/C12-dmc.xml b/tests/performance/C-molecule/sample/dmc-C12-e48-pp/C12-dmc.xml
@@ -72,7 +72,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>
@@ -83,7 +82,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>

diff --git a/tests/performance/C-molecule/sample/dmc-C12-e72-ae/C12-dmc.xml b/tests/performance/C-molecule/sample/dmc-C12-e72-ae/C12-dmc.xml
@@ -70,7 +70,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>
@@ -81,7 +80,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>

diff --git a/tests/performance/C-molecule/sample/dmc-C18-e108-ae/C18-dmc.xml b/tests/performance/C-molecule/sample/dmc-C18-e108-ae/C18-dmc.xml
@@ -76,7 +76,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>
@@ -87,7 +86,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>

diff --git a/tests/performance/C-molecule/sample/dmc-C18-e72-pp/C18-dmc.xml b/tests/performance/C-molecule/sample/dmc-C18-e72-pp/C18-dmc.xml
@@ -78,7 +78,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>
@@ -89,7 +88,6 @@
   <qmc method="vmc" move="pbyp" gpu="yes">
     <estimator name="LocalEnergy" hdf5="no" />
     <parameter name="walkers">                1 </parameter>
-    <parameter name="stepsbetweensamples">    1 </parameter>
     <parameter name="warmupSteps">            5 </parameter>
     <parameter name="substeps">               5 </parameter>
     <parameter name="steps">                  1 </parameter>