Changeset 964c63 for src/Fragmentation

Timestamp:

Sep 14, 2016, 6:43:46 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

82034f1

Parents:

dd9b90

git-author:

Frederik Heber <heber@…> (06/20/16 06:52:13)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:46)

Message:

Need to check given max-meshwidth for not being too large w.r.t delta.

File:

• src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) (1 diff)

src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp

@@ -230 +230 @@
   LOG(1, "INFO: Creating " << TotalGraph.size() << " possible bond fragmentation jobs.");
 
+  // checking that max-meshwidth is not smaller than grid spacing of global level
+  const SamplingGridProperties grid(getDomainGrid(level));
+
   // gather info about the domain
-  const SamplingGridProperties grid(getDomainGrid(level));
+  const double global_grid_delta =
+      std::max(grid.getDeltaPerAxis(0),
+          std::max(grid.getDeltaPerAxis(1),
+              grid.getDeltaPerAxis(2)));
+  if (global_grid_delta < max_meshwidth) {
+    ELOG(2, "Desired max meswidth " << max_meshwidth
+        << " is larger than grid spacing of global grid " << global_grid_delta << ".\n"
+        << "We cannot use coarser grids in fragment level, equating mesh width to global delta.");
+    max_meshwidth = global_grid_delta;
+  }
+
+  // set parser to use for writing job configurations
   const ParserTypes jobtype =
       FormatParserStorage::getInstance().getTypeFromName("mpqc");