Changeset 1c350e

Timestamp:

Mar 2, 2017, 1:58:27 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, 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_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, 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_IntegrationTest, 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_levmar, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

8ce1a9

Parents:

8918aa

git-author:

Frederik Heber <heber@…> (02/27/17 13:53:59)

git-committer:

Frederik Heber <heber@…> (03/02/17 13:58:27)

Message:

Added MPI_Init() call to mpqc's main() when MPI is available but not used as vmg depends on it.

File:

• ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc (modified) (2 diffs)

ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc

@@ -2215 +2215 @@
 main(int argc, char *argv[])
 {
+#if !defined(DEFAULT_MPI) && !defined(ALWAYS_USE_MPI) && defined(HAVE_MPI)
+  MPI_Init(&argc, &argv);
+#endif
   size_t exitflag = 0;
   try {
@@ -2245 +2248 @@
     throw;
   }
+#if !defined(DEFAULT_MPI) && !defined(ALWAYS_USE_MPI) && defined(HAVE_MPI)
+  // there is an MPI_Finalize() hidden somewhere else
+//  MPI_Finalize();
+#endif
   return exitflag;
 }