MPI abort

src/BlockVector.cc

@@ -209,7 +209,7 @@ void BlockVector<ScalarType, MemorySpaceType>::allocate_storage()
         std::cerr << "ERROR BlockVector: trying to use allocation "
                   << size_storage_ << " bigger than initialy preallocated "
                   << allocated_size_storage_ << "!!!" << std::endl;
-        ct.global_exit(0);
+        ct.global_exit();
     }
     storage_ = class_storage_[my_allocation_];
     assert(class_storage_.size() > 0);

src/Control.cc

@@ -495,7 +495,7 @@ void Control::sync(void)
         if (mpirc != MPI_SUCCESS)
         {
             (*MPIdata::sout) << "MPI Bcast of Control failed!!!" << std::endl;
-            MPI_Abort(comm_global_, 2);
+            MPI_Abort(comm_global_, EXIT_FAILURE);
         }
     };
 
@@ -1152,7 +1152,7 @@ void Control::setTolEigenvalueGram(const float tol)
                          << threshold_eigenvalue_gram_ << std::endl;
 }
 
-void Control::global_exit(int i) { MPI_Abort(comm_global_, i); }
+void Control::global_exit() { MPI_Abort(comm_global_, EXIT_FAILURE); }
 
 void Control::setSpecies(Potentials& pot)
 {
@@ -1342,7 +1342,7 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
             (*MPIdata::serr)
                 << "ERROR in Control::setOptions: Invalid restart dump type"
                 << std::endl;
-            MPI_Abort(comm_global_, 2);
+            MPI_Abort(comm_global_, EXIT_FAILURE);
         }
 
         (*MPIdata::sout) << "Output restart file: " << out_restart_file
@@ -1549,14 +1549,14 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
             else
             {
                 std::cerr << "ERROR: Spread Penalty needs a type" << std::endl;
-                MPI_Abort(comm_global_, 0);
+                MPI_Abort(comm_global_, EXIT_FAILURE);
             }
 
             if (spread_penalty_target_ <= 0.)
             {
                 (*MPIdata::sout) << "Invalid value for Spread Penalty target: "
                                  << spread_penalty_target_ << std::endl;
-                MPI_Abort(comm_global_, 0);
+                MPI_Abort(comm_global_, EXIT_FAILURE);
             }
         }
 
@@ -1599,7 +1599,7 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
                 {
                     (*MPIdata::sout) << "Invalid value for Thermostat.type: "
                                      << thermostat_type << std::endl;
-                    MPI_Abort(comm_global_, 0);
+                    MPI_Abort(comm_global_, EXIT_FAILURE);
                 }
 
                 tkel = vm["Thermostat.temperature"].as<float>();
@@ -1608,15 +1608,15 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
                     (*MPIdata::sout)
                         << "Invalid value for Thermostat.temperature: " << tkel
                         << std::endl;
-                    MPI_Abort(comm_global_, 0);
+                    MPI_Abort(comm_global_, EXIT_FAILURE);
                 }
                 thtime = vm["Thermostat.relax_time"].as<float>();
                 if (thtime < 0.)
                 {
                     (*MPIdata::sout)
                         << "Invalid value for Thermostat.relax_time: " << thtime
                         << std::endl;
-                    MPI_Abort(comm_global_, 0);
+                    MPI_Abort(comm_global_, EXIT_FAILURE);
                 }
 
                 if (str.compare("SCALING") == 0)
@@ -1627,7 +1627,7 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
                         (*MPIdata::sout)
                             << "Invalid value for Thermostat.width: " << thwidth
                             << std::endl;
-                        MPI_Abort(comm_global_, 0);
+                        MPI_Abort(comm_global_, EXIT_FAILURE);
                     }
                 }
             }

src/Control.h

@@ -346,7 +346,7 @@ class Control
         return pair_mlwf_distance_threshold_;
     }
 
-    void global_exit(int i);
+    void global_exit();
 
     bool Mehrstellen() const { return (lap_type == 0 || lap_type == 10); }
 

src/DistMatrix/BlacsContext.cc

@@ -191,7 +191,7 @@ BlacsContext::BlacsContext(
     {
         std::cerr << " BlacsContext::BlacsContext: type = " << type
                   << " is an incorrect parameter" << std::endl;
-        MPI_Abort(comm_global, 0);
+        MPI_Abort(comm_global, EXIT_FAILURE);
     }
 
     size_ = nprow_ * npcol_;
@@ -222,7 +222,7 @@ BlacsContext::BlacsContext(
     {
         std::cerr << " nprocs_=" << nprocs_ << std::endl;
         std::cerr << " BlacsContext nprow*npcol > nprocs_" << std::endl;
-        MPI_Abort(comm_global, 0);
+        MPI_Abort(comm_global, EXIT_FAILURE);
     }
 
     ictxt_ = Csys2blacs_handle(comm_global_);
@@ -252,7 +252,7 @@ BlacsContext::BlacsContext(
     {
         std::cerr << " BlacsContext::BlacsContext: invalid parameters"
                   << " in " << __FILE__ << ":" << __LINE__ << std::endl;
-        MPI_Abort(comm_global, 0);
+        MPI_Abort(comm_global, EXIT_FAILURE);
     }
     int* pmap = new int[nprow * npcol];
     // build pmap
@@ -296,7 +296,7 @@ BlacsContext::BlacsContext(BlacsContext& bc, const int irow, const int icol,
     {
         std::cerr << " BlacsContext::BlacsContext: invalid parameters"
                   << std::endl;
-        MPI_Abort(comm_global_, 0);
+        MPI_Abort(comm_global_, EXIT_FAILURE);
     }
     int* pmap = new int[nprow * npcol];
     // build pmap
@@ -350,7 +350,7 @@ BlacsContext::BlacsContext(const BlacsContext& bc, const char type)
         std::cerr
             << " BlacsContext::BlacsContext: row/col incorrect parameter: "
             << type << std::endl;
-        MPI_Abort(comm_global_, 0);
+        MPI_Abort(comm_global_, EXIT_FAILURE);
     }
 
     ictxt_ = Csys2blacs_handle(comm_global_);

src/DistMatrix/DistMatrix.h

@@ -28,7 +28,7 @@
     std::cerr << "ERROR in file " << __FILE__ << " at line " << __LINE__       \
               << std::endl;                                                    \
     std::cerr << "Error Message: " << X << std::endl;                          \
-    MPI_Abort(comm_global_, 2);
+    MPI_Abort(comm_global_, EXIT_FAILURE);
 
 #endif
 

src/DistanceConstraint.cc

@@ -99,7 +99,7 @@ bool DistanceConstraint::enforce(void)
     {
         cerr << "mype=" << mype << ", tau1p_[0]=" << tau1p_[0] << endl;
         cerr << "mype=" << mype << ", tau2p_[0]=" << tau2p_[0] << endl;
-        MPI_Abort(MPI_COMM_WORLD, 0);
+        MPI_Abort(MPI_COMM_WORLD, EXIT_FAILURE);
     }
     if (locally_owned_)
         (*MPIdata::sout) << setprecision(8) << "DistanceConstraint, d=" << d

src/ExtendedGridOrbitals.cc

@@ -1239,7 +1239,7 @@ double ExtendedGridOrbitals::dotProduct(
                             "dot product type"
                          << std::endl;
         Control& ct = *(Control::instance());
-        ct.global_exit(2);
+        ct.global_exit();
     }
 
     dot_product_tm_.stop();

src/IonicAlgorithm.cc

@@ -57,7 +57,7 @@ void IonicAlgorithm<OrbitalsType>::init(HDFrestart* h5f_file)
     if (ct.restart_info > 0)
     {
         int status = stepper_->init(*h5f_file);
-        if (status < 0) ct.global_exit(2);
+        if (status < 0) ct.global_exit();
 
         // if restart data for lbfgs found
         if (status == 0)

src/Ions.cc

@@ -1961,7 +1961,6 @@ int Ions::read1atom(std::ifstream* tfile, const bool cell_relative)
     double velocity[3] = { 0., 0., 0. };
 
     MGmol_MPI& mmpi(*(MGmol_MPI::instance()));
-    Control& ct(*(Control::instance()));
 
     short movable = 0;
     std::string query;
@@ -2005,7 +2004,7 @@ int Ions::read1atom(std::ifstream* tfile, const bool cell_relative)
         {
             std::cerr << "ERROR: Invalid name read in input file: " << name_read
                       << std::endl;
-            ct.global_exit(2);
+            mmpi.abort();
         }
         short dummy;
         ss >> dummy; // not used anymore (was species index)

src/LDAFunctional.cc

@@ -120,8 +120,7 @@ double LDAFunctional::computeRhoDotExc() const
     if (rc != MPI_SUCCESS)
     {
         (*MPIdata::sout) << "MPI_Allreduce double sum failed!!!" << endl;
-        Control& ct = *(Control::instance());
-        ct.global_exit(2);
+        mmpi.abort();
     }
     exc = (POTDTYPE)sum;
     return exc;

src/LocalizationRegions.cc

@@ -492,7 +492,7 @@ void LocalizationRegions::bcastLRs()
         cerr << "ERROR!!!! LocalizationRegions::bcast(), Failure in MPI_Bcast "
                 "of 'nglobal_'!!!"
              << endl;
-        MPI_Abort(comm, 0);
+        MPI_Abort(comm, EXIT_FAILURE);
     }
 
     if (nglobal_ == 0) return;
@@ -522,7 +522,7 @@ void LocalizationRegions::bcastLRs()
             cerr << "ERROR!!!! LocalizationRegions::bcast(), Failure in "
                     "MPI_Bcast of 'centers'!!!"
                  << endl;
-            MPI_Abort(comm, 0);
+            MPI_Abort(comm, EXIT_FAILURE);
         }
         vector<LRData>::iterator it = all_regions_.begin();
         int i                       = 0;
@@ -554,7 +554,7 @@ void LocalizationRegions::bcastLRs()
             cerr << "ERROR!!!! LocalizationRegions::bcast(), Failure in "
                     "MPI_Bcast of 'radius'!!!"
                  << endl;
-            MPI_Abort(comm, 0);
+            MPI_Abort(comm, EXIT_FAILURE);
         }
         it = all_regions_.begin();
         i  = 0;
@@ -642,7 +642,7 @@ void LocalizationRegions::bcastLRs()
         cerr << "ERROR!!!! LocalizationRegions::bcast(), Failure in MPI_Bcast "
                 "of 'volume'!!!"
              << endl;
-        MPI_Abort(comm, 0);
+        MPI_Abort(comm, EXIT_FAILURE);
     }
     if (ct.verbose > 0)
         printWithTimeStamp("LocalizationRegions::bcast() done...", cout);
@@ -915,19 +915,9 @@ void LocalizationRegions::setupLocalRegionsFromOverlapRegions()
         cerr << "ERROR in distribution of localization centers: count=" << count
              << endl;
         cerr << "global number of regions=" << nglobal_ << endl;
-        MPI_Abort(MPI_COMM_WORLD, 1);
+        MPI_Abort(MPI_COMM_WORLD, EXIT_FAILURE);
     }
 
-#if 0    
-    //if(onpe0)
-    if( count!=nglobal_ )
-    {
-        cerr<<"ERROR in distribution of localization centers: count="<<count
-            <<", regions_.size()="<<regions_.size()
-            <<endl;
-        MPI_Abort(MPI_COMM_WORLD,1);
-    }
-#endif
     gid_local_regions_set_ = true;
     setupLocalRegionsFromOverlapRegions_tm_.stop();
 }

src/LocalizationRegions.h

@@ -242,7 +242,7 @@ class LocalizationRegions
         std::cout << "mype:" << mype
                   << ", WARNING: didn't find a center for gid=" << gid
                   << std::endl;
-        MPI_Abort(MPI_COMM_WORLD, 0);
+        MPI_Abort(MPI_COMM_WORLD, EXIT_FAILURE);
         return (overlap_regions_.end())->center;
     }
 
@@ -261,7 +261,7 @@ class LocalizationRegions
         std::cout << "mype:" << mype
                   << ", WARNING: didn't find a color for gid=" << gid
                   << std::endl;
-        MPI_Abort(MPI_COMM_WORLD, 0);
+        MPI_Abort(MPI_COMM_WORLD, EXIT_FAILURE);
         return -1;
     }
 
@@ -284,7 +284,7 @@ class LocalizationRegions
         std::cout << "mype:" << mype
                   << ", WARNING: didn't find a center and radius for gid="
                   << gid << std::endl;
-        MPI_Abort(MPI_COMM_WORLD, 0);
+        MPI_Abort(MPI_COMM_WORLD, EXIT_FAILURE);
 
         center = (overlap_regions_.end())->center;
         return (overlap_regions_.end())->radius;

src/MDfiles.cc

@@ -236,9 +236,9 @@ void MDfiles::printDataInFiles(vector<string>& ions_names, vector<double>& tau,
             ofstream tfile(coord_dir_name.data(), ios::out);
             if (!tfile.is_open())
             {
-                cerr << " Unable to open file " << coord_dir_name.data()
-                     << endl;
-                ct.global_exit(0);
+                std::cerr << " Unable to open file " << coord_dir_name.data()
+                          << endl;
+                ct.global_exit();
             }
             // cout<<"recvbuf.size()="<<recvbuf.size()<<endl;
             // tfile<<"recvbuf.size()="<<recvbuf.size()<<endl;
@@ -279,8 +279,9 @@ void MDfiles::printDataInFiles(vector<string>& ions_names, vector<double>& tau,
             ofstream tfile2(wf_dir_name.data(), ios::out);
             if (!tfile2.is_open())
             {
-                cerr << " Unable to open file " << wf_dir_name.data() << endl;
-                ct.global_exit(0);
+                std::cerr << " Unable to open file " << wf_dir_name.data()
+                          << std::endl;
+                ct.global_exit();
             }
             const int na = recvbufspreads.size();
             for (int i = 0; i < na; i++)

src/MGmol.cc

@@ -728,12 +728,6 @@ void MGmol<OrbitalsType>::write_header()
     if (ct.isLocMode() && ct.verbose > 3) lrs_->printAllRegions(os_);
 }
 
-template <class OrbitalsType>
-void MGmol<OrbitalsType>::global_exit(int i)
-{
-    MPI_Abort(comm_, i);
-}
-
 template <class OrbitalsType>
 void MGmol<OrbitalsType>::check_anisotropy()
 {
@@ -748,7 +742,8 @@ void MGmol<OrbitalsType>::check_anisotropy()
                              << ", hmin=" << mygrid.hmin() << std::endl;
         (*MPIdata::serr) << "init: Anisotropy too large: "
                          << mygrid.anisotropy() << std::endl;
-        global_exit(2);
+        MGmol_MPI& mmpi = *(MGmol_MPI::instance());
+        mmpi.abort();
     }
 }
 
@@ -1046,7 +1041,8 @@ void MGmol<OrbitalsType>::setup()
     total_tm_.start();
     setup_tm_.start();
 
-    Control& ct = *(Control::instance());
+    Control& ct     = *(Control::instance());
+    MGmol_MPI& mmpi = *(MGmol_MPI::instance());
 
     if (ct.verbose > 0)
         printWithTimeStamp("MGmol<OrbitalsType>::setup()...", os_);
@@ -1064,7 +1060,8 @@ void MGmol<OrbitalsType>::setup()
 #else
     int ierr = initial<MemorySpace::Host>();
 #endif
-    if (ierr < 0) global_exit(0);
+
+    if (ierr < 0) mmpi.abort();
 
     // Write header to stdout
     write_header();

src/MGmol.h

@@ -221,7 +221,6 @@ class MGmol : public MGmolInterface
     void initNuc(Ions& ions);
     void initKBR();
 
-    void global_exit(int i);
     void printEigAndOcc();
 
     int readCoordinates(std::ifstream* tfile, const bool cell_relative);

src/NonOrthoDMStrategy.cc

@@ -46,7 +46,7 @@ int NonOrthoDMStrategy<OrbitalsType>::update(OrbitalsType& orbitals)
     {
         std::cerr << "NonOrthoDMStrategy, Invalid mixing value: " << mix_
                   << std::endl;
-        MPI_Abort(mmpi.commSameSpin(), 0);
+        MPI_Abort(mmpi.commSameSpin(), EXIT_FAILURE);
     }
 
     if (mmpi.PE0() && ct.verbose > 2)

src/PBEFunctional.cc

@@ -167,8 +167,7 @@ double PBEFunctional::computeRhoDotExc() const
     if (rc != MPI_SUCCESS)
     {
         (*MPIdata::sout) << "MPI_Allreduce double sum failed!!!" << std::endl;
-        Control& ct = *(Control::instance());
-        ct.global_exit(2);
+        mmpi.abort();
     }
     exc = sum;
     return exc;