Changeset 4aee30

Timestamp:

Dec 10, 2012, 10:10:57 AM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

238868

Parents:

de84ef

git-author:

Frederik Heber <heber@…> (08/30/12 15:32:41)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:57)

Message:

Timings of MPQCJob are now gathered for total and for the gathering process.

• the gathering process e.g. includes sampling of electron density.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)
• Fragmentation/Converter/DataConverter.hpp (modified) (1 diff)
• Jobs/MPQCData.cpp (modified) (2 diffs)
• Jobs/MPQCData.hpp (modified) (2 diffs)
• Jobs/MPQCDataFused.hpp (modified) (1 diff)
• Jobs/MPQCDataMap.hpp (modified) (1 diff)
• Jobs/MPQCData_printKeyNames.hpp (modified) (1 diff)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -395 +395 @@
     // we don't want to print grid to a table
     // print times (without flops for now)
-    typedef boost::mpl::remove<MPQCDataTimeVector_t, MPQCDataFused::times_flops>::type MPQCDataTimeVector_noflops_t;
+    typedef boost::mpl::remove<
+        boost::mpl::remove<MPQCDataTimeVector_t, MPQCDataFused::times_total_flops>::type,
+        MPQCDataFused::times_gather_flops>::type
+        MPQCDataTimeVector_noflops_t;
     const std::string timesresult =
         writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_noflops_t >()(
@@ -581 +584 @@
     // we don't want to print grid to a table
     // print times (without flops for now)
-    typedef boost::mpl::remove<MPQCDataTimeVector_t, MPQCDataFused::times_flops>::type MPQCDataTimeVector_noflops_t;
+    typedef boost::mpl::remove<
+        boost::mpl::remove<MPQCDataTimeVector_t, MPQCDataFused::times_total_flops>::type,
+        MPQCDataFused::times_gather_flops>::type
+        MPQCDataTimeVector_noflops_t;
     const std::string timesresult =
         writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_noflops_t >()(

src/Fragmentation/Converter/DataConverter.hpp

@@ -160 +160 @@
     LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
     MPQCDataTimeMap_t instance;
-    boost::fusion::at_key<MPQCDataFused::times_walltime>(instance) = extractedData.times.walltime;
-    boost::fusion::at_key<MPQCDataFused::times_cputime>(instance) = extractedData.times.cputime;
-    boost::fusion::at_key<MPQCDataFused::times_flops>(instance) = extractedData.times.flops;
+    boost::fusion::at_key<MPQCDataFused::times_total_walltime>(instance) = extractedData.times.total_walltime;
+    boost::fusion::at_key<MPQCDataFused::times_total_cputime>(instance) = extractedData.times.total_cputime;
+    boost::fusion::at_key<MPQCDataFused::times_total_flops>(instance) = extractedData.times.total_flops;
+    boost::fusion::at_key<MPQCDataFused::times_gather_walltime>(instance) = extractedData.times.gather_walltime;
+    boost::fusion::at_key<MPQCDataFused::times_gather_cputime>(instance) = extractedData.times.gather_cputime;
+    boost::fusion::at_key<MPQCDataFused::times_gather_flops>(instance) = extractedData.times.gather_flops;
     MPQCData_Time_fused.insert( std::make_pair(dataiter->first, instance) );
   }

src/Jobs/MPQCData.cpp

@@ -62 +62 @@
 
 MPQCData::times_t::times_t() :
-  walltime(0.),
-  cputime(0.),
-  flops(0.)
+  total_walltime(0.),
+  total_cputime(0.),
+  total_flops(0.),
+  gather_walltime(0.),
+  gather_cputime(0.),
+  gather_flops(0.)
 {}
 
@@ -97 +100 @@
   ost << "Energy: " << data.energies.total << "\t";
   ost << "Forces: " << data.forces << "\t";
-  ost << "Times: " << data.times.walltime << ", " << data.times.cputime << ", " << data.times.flops;
+  ost << "Times: " << data.times.total_walltime << ", "
+      << data.times.total_cputime << ", "
+      << data.times.total_flops;
   return ost;
 }

src/Jobs/MPQCData.hpp

@@ -93 +93 @@
     times_t();
 
-    double walltime;
-    double cputime;
-    double flops;
+    double total_walltime;
+    double total_cputime;
+    double total_flops;
+    double gather_walltime;
+    double gather_cputime;
+    double gather_flops;
   } times;
 
@@ -117 +120 @@
     ar & positions;
     ar & charges;
-    ar & times.walltime;
-    ar & times.cputime;
-    ar & times.flops;
+    ar & times.total_walltime;
+    ar & times.total_cputime;
+    ar & times.total_flops;
+    ar & times.gather_walltime;
+    ar & times.gather_cputime;
+    ar & times.gather_flops;
   }
 };

src/Jobs/MPQCDataFused.hpp

@@ -44 +44 @@
 
   // keys for times_t
-  struct times_walltime {};
-  struct times_cputime {};
-  struct times_flops {};
+  struct times_total_walltime {};
+  struct times_total_cputime {};
+  struct times_total_flops {};
+  struct times_gather_walltime {};
+  struct times_gather_cputime {};
+  struct times_gather_flops {};
 }
 

src/Jobs/MPQCDataMap.hpp

@@ -111 +111 @@
  */
 typedef boost::fusion::map<
-  boost::fusion::pair<MPQCDataFused::times_walltime, double >
-  , boost::fusion::pair<MPQCDataFused::times_cputime, double >
-  , boost::fusion::pair<MPQCDataFused::times_flops, double >
+  boost::fusion::pair<MPQCDataFused::times_total_walltime, double >
+  , boost::fusion::pair<MPQCDataFused::times_total_cputime, double >
+  , boost::fusion::pair<MPQCDataFused::times_total_flops, double >
+  , boost::fusion::pair<MPQCDataFused::times_gather_walltime, double >
+  , boost::fusion::pair<MPQCDataFused::times_gather_cputime, double >
+  , boost::fusion::pair<MPQCDataFused::times_gather_flops, double >
 > MPQCDataTimeMap_t;
 
 typedef boost::mpl::list<
-    MPQCDataFused::times_walltime,
-    MPQCDataFused::times_cputime,
-    MPQCDataFused::times_flops
+    MPQCDataFused::times_total_walltime,
+    MPQCDataFused::times_total_cputime,
+    MPQCDataFused::times_total_flops,
+    MPQCDataFused::times_gather_walltime,
+    MPQCDataFused::times_gather_cputime,
+    MPQCDataFused::times_gather_flops
 > MPQCDataTimeVector_t;
 

src/Jobs/MPQCData_printKeyNames.hpp

@@ -41 +41 @@
         (forces) \
         (sampled_grid) \
-        (times_walltime) \
-        (times_cputime) \
-        (times_flops)
+        (times_total_walltime) \
+        (times_total_cputime) \
+        (times_total_flops) \
+  (times_gather_walltime) \
+  (times_gather_cputime) \
+  (times_gather_flops)
 
 /// we take note of the number of keys in tokensequence as (local) loop bounds below