Commit: dc72042c762cc6d937787403be32d7b3dc5a9293 - MolDS (git)

Commit MetaInfo

• Revisión: dc72042c762cc6d937787403be32d7b3dc5a9293 (tree)
• Tiempo: 2013-07-12 15:12:25
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Inputmodule of MPI is deleted. #31588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/mpi-cis@1387 1136aad2-a195-0410-b898-f5ea1d11b9d8

Cambiar Resumen

• modified: doc/README.txt
• modified: src/base/InputParser.cpp
• modified: src/base/InputParser.h
• modified: src/base/Parameters.cpp
• modified: src/base/Parameters.h

Diferencia incremental

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -218,28 +218,6 @@ HOW TO WRITE INPUT:
             limit_heap 512
          MEMORY_END
 
-   <MPI>
-      For settings of MPI usage, write options in MPI-directive.
-
-      E.g.
-         MPI
-            (options)
-         MPI_END
-
-      -options
-       "limit_message" is only prepared. 
-       This parameter means that maximum size of data on a message passing is restricted to the value.
-       If data bigger than this value is needed to be transfered, the original data is splitted 
-       to some chunks by MolDS automatically. Then, the chunks are transferred with sequential 
-       multiple message passing. In general, users do not need to care about this parameter,
-       therefore, the default value that is 1000[MB] is reccomended to be used.
-       The value of this option should be written with the MByte unit if you want to set this option.
-
-      E.g.
-         MPI
-            limit_message 512
-         MPI_END
-
    <Frequencies (Normal modes analysis)>
       write frequencies-directive. Note taht not only the frequencies but also the normal modes are calculated.
 

--- a/src/base/InputParser.cpp
+++ b/src/base/InputParser.cpp
@@ -147,10 +147,6 @@ void InputParser::SetMessages(){
    this->messageMemoryConditions = "\tMemory conditions:\n";
    this->messageMemoryLimitHeap  = "\t\tHeap limit: ";
 
-   // MPI
-   this->messageMpiConditions    = "\tMPI conditions:\n";
-   this->messageMpiLimitMessage  = "\t\tMessage limit: ";
-
    // MD
    this->messageMdConditions = "\tMD conditions:\n";
    this->messageMdTotalSteps = "\t\tTotal steps: ";
@@ -329,11 +325,6 @@ void InputParser::SetMessages(){
    this->stringMemoryEnd       = "memory_end";
    this->stringMemoryLimitHeap = "limit_heap";
 
-   // MPI
-   this->stringMPI             = "mpi";
-   this->stringMPIEnd          = "mpi_end";
-   this->stringMPILimitMessage = "limit_message";
-
    // MD
    this->stringMD           = "md";
    this->stringMDEnd        = "md_end";
@@ -1151,20 +1142,6 @@ int InputParser::ParseConditionsMemory(vector<string>* inputTerms, int parseInde
    return parseIndex;
 }
 
-int InputParser::ParseConditionsMPI(vector<string>* inputTerms, int parseIndex) const{
-   parseIndex++;
-   while((*inputTerms)[parseIndex].compare(this->stringMPIEnd) != 0){
-      // max of heap
-      if((*inputTerms)[parseIndex].compare(this->stringMPILimitMessage) == 0){
-         double limitMessage = atof((*inputTerms)[parseIndex+1].c_str());
-         Parameters::GetInstance()->SetLimitMessageMPI(limitMessage);
-         parseIndex++;
-      }
-      parseIndex++;   
-   }
-   return parseIndex;
-}
-
 void InputParser::Parse(Molecule* molecule, int argc, char *argv[]) const{
 
    this->OutputLog(messageStartParseInput);
@@ -1230,11 +1207,6 @@ void InputParser::Parse(Molecule* molecule, int argc, char *argv[]) const{
          i = this->ParseConditionsMemory(&inputTerms, i);
       }
 
-      // MPI
-      if(inputTerms[i].compare(this->stringMPI) == 0){
-         i = this->ParseConditionsMPI(&inputTerms, i);
-      }
-
       // MD condition
       if(inputTerms[i].compare(this->stringMD) == 0){
          i = this->ParseConditionsMD(&inputTerms, i);
@@ -1296,7 +1268,6 @@ void InputParser::Parse(Molecule* molecule, int argc, char *argv[]) const{
    this->OutputMolecularBasics(molecule);
    this->OutputScfConditions();
    this->OutputMemoryConditions();
-   this->OutputMpiConditions();
    if(Parameters::GetInstance()->RequiresCIS()){
       this->OutputCisConditions();
    }
@@ -1612,14 +1583,6 @@ void InputParser::OutputMemoryConditions() const{
    this->OutputLog("\n");
 }
 
-void InputParser::OutputMpiConditions() const{
-   this->OutputLog(this->messageMpiConditions);
-   this->OutputLog(boost::format("%s%e%s\n") % this->messageMpiLimitMessage.c_str() 
-                                           % Parameters::GetInstance()->GetLimitMessageMPI()
-                                           % this->messageMB.c_str());
-   this->OutputLog("\n");
-}
-
 void InputParser::OutputCisConditions() const{
    this->OutputLog(this->messageCisConditions);
 

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -87,9 +87,6 @@ private:
    // Memory
    std::string messageMemoryConditions;
    std::string messageMemoryLimitHeap;
-   // MPI
-   std::string messageMpiConditions;
-   std::string messageMpiLimitMessage;
    // MD
    std::string messageMdConditions;
    std::string messageMdTotalSteps;
@@ -247,10 +244,6 @@ private:
    std::string stringMemory;
    std::string stringMemoryEnd;
    std::string stringMemoryLimitHeap;
-   // MPI
-   std::string stringMPI;
-   std::string stringMPIEnd;
-   std::string stringMPILimitMessage;
    // MD
    std::string stringMD;
    std::string stringMDEnd;
@@ -313,7 +306,6 @@ private:
    void OutputMolecularBasics(Molecule* molecule) const;
    void OutputScfConditions() const;
    void OutputMemoryConditions() const;
-   void OutputMpiConditions() const;
    void OutputCisConditions() const;
    void OutputMdConditions() const;
    void OutputMcConditions() const;
@@ -347,7 +339,6 @@ private:
    int ParseConditionsOptimization(std::vector<std::string>* inputTerms, int parseIndex) const;
    int ParseConditionsFrequencies(std::vector<std::string>* inputTerms, int parseIndex) const;
    int ParseConditionsMemory(std::vector<std::string>* inputTerms, int parseIndex) const;
-   int ParseConditionsMPI(std::vector<std::string>* inputTerms, int parseIndex) const;
 };
 
 }

--- a/src/base/Parameters.cpp
+++ b/src/base/Parameters.cpp
@@ -176,8 +176,6 @@ void Parameters::SetDefaultValues(){
    this->requiresUnpairedPopCIS                = false;
    // Memory
    this->limitHeapMemory = 256;
-   // MPI
-   this->limitMessageMPI = 1000;
    // MD
    this->electronicStateIndexMD = 0;
    this->totalStepsMD           = 10;
@@ -372,15 +370,6 @@ void Parameters::SetLimitHeapMemory(double limitHeapMemory){
    this->limitHeapMemory = limitHeapMemory;
 }
 
-// methods for MPI
-double Parameters::GetLimitMessageMPI() const{
-   return this->limitMessageMPI;
-}
-
-void Parameters::SetLimitMessageMPI(double limitMessageMPI){
-   this->limitMessageMPI = limitMessageMPI;
-}
-
 // methods for MD
 int Parameters::GetElectronicStateIndexMD() const{
    return this->electronicStateIndexMD;

--- a/src/base/Parameters.h
+++ b/src/base/Parameters.h
@@ -146,9 +146,6 @@ public:
    // Memory
    double GetLimitHeapMemory() const;
    void   SetLimitHeapMemory(double limitHeap);
-   // MPI
-   double GetLimitMessageMPI() const;
-   void   SetLimitMessageMPI(double limitMessageMPI);
    // MD
    int    GetElectronicStateIndexMD() const;
    void   SetElectronicStateIndexMD(int electronicStateIndex);
@@ -293,8 +290,6 @@ private:
    bool              requiresUnpairedPopCIS;
    // Memory
    double limitHeapMemory; // in [MB]
-   // MPI
-   double limitMessageMPI; // in [MB]
    // MD
    int    electronicStateIndexMD;
    int    totalStepsMD;