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gezelter |
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#define _LARGEFILE_SOURCE64 |
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#define _FILE_OFFSET_BITS 64 |
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#include <string.h> |
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#include <iostream> |
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#include <fstream> |
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#include <algorithm> |
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#include <utility> |
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#ifdef IS_MPI |
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#include <mpi.h> |
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tim |
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#include "brains/mpiSimulation.hpp" |
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gezelter |
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namespace dWrite{ |
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void DieDieDie( void ); |
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} |
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using namespace dWrite; |
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#endif //is_mpi |
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tim |
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#include "io/ReadWrite.hpp" |
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#include "utils/simError.h" |
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gezelter |
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DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ |
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entry_plug = the_entry_plug; |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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dumpFile.open(entry_plug->sampleName.c_str(), ios::out | ios::trunc ); |
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if( !dumpFile ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for dump output.\n", |
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entry_plug->sampleName.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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} |
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//sort the local atoms by global index |
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sortByGlobalIndex(); |
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sprintf( checkPointMsg, |
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"Sucessfully opened output file for dumping.\n"); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
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DumpWriter::~DumpWriter( ){ |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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dumpFile.close(); |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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#ifdef IS_MPI |
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/** |
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* A hook function to load balancing |
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*/ |
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void DumpWriter::update(){ |
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sortByGlobalIndex(); |
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} |
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/** |
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* Auxiliary sorting function |
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*/ |
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bool indexSortingCriterion(const pair<int, int>& p1, const pair<int, int>& p2){ |
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return p1.second < p2.second; |
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} |
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/** |
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* Sorting the local index by global index |
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*/ |
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void DumpWriter::sortByGlobalIndex(){ |
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Molecule* mols = entry_plug->molecules; |
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indexArray.clear(); |
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for(int i = 0; i < entry_plug->n_mol;i++) |
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indexArray.push_back(make_pair(i, mols[i].getGlobalIndex())); |
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sort(indexArray.begin(), indexArray.end(), indexSortingCriterion); |
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} |
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#endif |
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void DumpWriter::writeDump(double currentTime){ |
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ofstream finalOut; |
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vector<ofstream*> fileStreams; |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif |
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finalOut.open( entry_plug->finalName.c_str(), ios::out | ios::trunc ); |
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if( !finalOut ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for final dump output.\n", |
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entry_plug->finalName.c_str() ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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fileStreams.push_back(&finalOut); |
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fileStreams.push_back(&dumpFile); |
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writeFrame(fileStreams, currentTime); |
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#ifdef IS_MPI |
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finalOut.close(); |
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#endif |
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} |
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void DumpWriter::writeFinal(double currentTime){ |
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ofstream finalOut; |
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vector<ofstream*> fileStreams; |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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finalOut.open( entry_plug->finalName.c_str(), ios::out | ios::trunc ); |
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if( !finalOut ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for final dump output.\n", |
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entry_plug->finalName.c_str() ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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fileStreams.push_back(&finalOut); |
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writeFrame(fileStreams, currentTime); |
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#ifdef IS_MPI |
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finalOut.close(); |
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#endif |
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} |
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void DumpWriter::writeFrame( vector<ofstream*>& outFile, double currentTime ){ |
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const int BUFFERSIZE = 2000; |
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const int MINIBUFFERSIZE = 100; |
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char tempBuffer[BUFFERSIZE]; |
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char writeLine[BUFFERSIZE]; |
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int i; |
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unsigned int k; |
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#ifdef IS_MPI |
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/********************************************************************* |
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* Documentation? You want DOCUMENTATION? |
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* |
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* Why all the potatoes below? |
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* |
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* To make a long story short, the original version of DumpWriter |
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* worked in the most inefficient way possible. Node 0 would |
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* poke each of the node for an individual atom's formatted data |
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* as node 0 worked its way down the global index. This was particularly |
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* inefficient since the method blocked all processors at every atom |
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* (and did it twice!). |
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* |
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* An intermediate version of DumpWriter could be described from Node |
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* zero's perspective as follows: |
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* |
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* 1) Have 100 of your friends stand in a circle. |
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* 2) When you say go, have all of them start tossing potatoes at |
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* you (one at a time). |
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* 3) Catch the potatoes. |
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* |
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* It was an improvement, but MPI has buffers and caches that could |
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* best be described in this analogy as "potato nets", so there's no |
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* need to block the processors atom-by-atom. |
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* |
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* This new and improved DumpWriter works in an even more efficient |
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* way: |
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* |
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* 1) Have 100 of your friend stand in a circle. |
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* 2) When you say go, have them start tossing 5-pound bags of |
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* potatoes at you. |
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* 3) Once you've caught a friend's bag of potatoes, |
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* toss them a spud to let them know they can toss another bag. |
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* |
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* How's THAT for documentation? |
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* |
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*********************************************************************/ |
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int *potatoes; |
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int myPotato; |
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int nProc; |
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int j, which_node, done, which_atom, local_index, currentIndex; |
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double atomData[13]; |
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int isDirectional; |
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char* atomTypeString; |
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char MPIatomTypeString[MINIBUFFERSIZE]; |
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int nObjects; |
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int msgLen; // the length of message actually recieved at master nodes |
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#endif //is_mpi |
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double q[4], ji[3]; |
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DirectionalAtom* dAtom; |
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double pos[3], vel[3]; |
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int nTotObjects; |
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StuntDouble* sd; |
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char* molName; |
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vector<StuntDouble*> integrableObjects; |
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vector<StuntDouble*>::iterator iter; |
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nTotObjects = entry_plug->getTotIntegrableObjects(); |
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#ifndef IS_MPI |
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for(k = 0; k < outFile.size(); k++){ |
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*outFile[k] << nTotObjects << "\n"; |
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*outFile[k] << currentTime << ";\t" |
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<< entry_plug->Hmat[0][0] << "\t" |
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<< entry_plug->Hmat[1][0] << "\t" |
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<< entry_plug->Hmat[2][0] << ";\t" |
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<< entry_plug->Hmat[0][1] << "\t" |
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<< entry_plug->Hmat[1][1] << "\t" |
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<< entry_plug->Hmat[2][1] << ";\t" |
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<< entry_plug->Hmat[0][2] << "\t" |
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<< entry_plug->Hmat[1][2] << "\t" |
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<< entry_plug->Hmat[2][2] << ";"; |
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//write out additional parameters, such as chi and eta |
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*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
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} |
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for( i=0; i< entry_plug->n_mol; i++ ){ |
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integrableObjects = entry_plug->molecules[i].getIntegrableObjects(); |
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molName = (entry_plug->compStamps[entry_plug->molecules[i].getStampID()])->getID(); |
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for( iter = integrableObjects.begin();iter != integrableObjects.end(); ++iter){ |
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sd = *iter; |
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sd->getPos(pos); |
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sd->getVel(vel); |
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sprintf( tempBuffer, |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
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sd->getType(), |
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pos[0], |
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pos[1], |
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pos[2], |
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vel[0], |
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vel[1], |
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vel[2]); |
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strcpy( writeLine, tempBuffer ); |
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if( sd->isDirectional() ){ |
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sd->getQ( q ); |
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sd->getJ( ji ); |
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sprintf( tempBuffer, |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
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q[0], |
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q[1], |
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q[2], |
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q[3], |
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ji[0], |
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ji[1], |
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ji[2]); |
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strcat( writeLine, tempBuffer ); |
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} |
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else |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
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for(k = 0; k < outFile.size(); k++) |
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*outFile[k] << writeLine; |
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} |
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chrisfen |
221 |
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} |
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gezelter |
2 |
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#else // is_mpi |
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/* code to find maximum tag value */ |
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int *tagub, flag, MAXTAG; |
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MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
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if (flag) { |
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MAXTAG = *tagub; |
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} else { |
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MAXTAG = 32767; |
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} |
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int haveError; |
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MPI_Status istatus; |
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int nCurObj; |
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int *MolToProcMap = mpiSim->getMolToProcMap(); |
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// write out header and node 0's coordinates |
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if( worldRank == 0 ){ |
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// Node 0 needs a list of the magic potatoes for each processor; |
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nProc = mpiSim->getNProcessors(); |
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potatoes = new int[nProc]; |
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//write out the comment lines |
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for (i = 0; i < nProc; i++) |
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potatoes[i] = 0; |
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chrisfen |
221 |
for(k = 0; k < outFile.size(); k++){ |
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*outFile[k] << nTotObjects << "\n"; |
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*outFile[k] << currentTime << ";\t" |
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<< entry_plug->Hmat[0][0] << "\t" |
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<< entry_plug->Hmat[1][0] << "\t" |
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<< entry_plug->Hmat[2][0] << ";\t" |
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<< entry_plug->Hmat[0][1] << "\t" |
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<< entry_plug->Hmat[1][1] << "\t" |
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<< entry_plug->Hmat[2][1] << ";\t" |
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<< entry_plug->Hmat[0][2] << "\t" |
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<< entry_plug->Hmat[1][2] << "\t" |
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<< entry_plug->Hmat[2][2] << ";"; |
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*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() |
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<< endl; |
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gezelter |
2 |
} |
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chrisfen |
221 |
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gezelter |
2 |
currentIndex = 0; |
| 357 |
chrisfen |
221 |
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gezelter |
2 |
for (i = 0 ; i < mpiSim->getNMolGlobal(); i++ ) { |
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// Get the Node number which has this atom; |
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which_node = MolToProcMap[i]; |
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if (which_node != 0) { |
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if (potatoes[which_node] + 1 >= MAXTAG) { |
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// The potato was going to exceed the maximum value, |
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// so wrap this processor potato back to 0: |
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potatoes[which_node] = 0; |
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chrisfen |
221 |
MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, 0, |
| 372 |
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MPI_COMM_WORLD); |
| 373 |
gezelter |
2 |
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| 374 |
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} |
| 375 |
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myPotato = potatoes[which_node]; |
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//recieve the number of integrableObject in current molecule |
| 379 |
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MPI_Recv(&nCurObj, 1, MPI_INT, which_node, |
| 380 |
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myPotato, MPI_COMM_WORLD, &istatus); |
| 381 |
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myPotato++; |
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| 383 |
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for(int l = 0; l < nCurObj; l++){ |
| 384 |
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| 385 |
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if (potatoes[which_node] + 2 >= MAXTAG) { |
| 386 |
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// The potato was going to exceed the maximum value, |
| 387 |
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// so wrap this processor potato back to 0: |
| 388 |
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| 389 |
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potatoes[which_node] = 0; |
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|
|
MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); |
| 391 |
|
|
|
| 392 |
|
|
} |
| 393 |
|
|
|
| 394 |
|
|
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
| 395 |
|
|
myPotato, MPI_COMM_WORLD, &istatus); |
| 396 |
|
|
|
| 397 |
|
|
atomTypeString = MPIatomTypeString; |
| 398 |
|
|
|
| 399 |
|
|
myPotato++; |
| 400 |
|
|
|
| 401 |
|
|
MPI_Recv(atomData, 13, MPI_DOUBLE, which_node, myPotato, MPI_COMM_WORLD, &istatus); |
| 402 |
|
|
myPotato++; |
| 403 |
|
|
|
| 404 |
|
|
MPI_Get_count(&istatus, MPI_DOUBLE, &msgLen); |
| 405 |
|
|
|
| 406 |
|
|
if(msgLen == 13) |
| 407 |
|
|
isDirectional = 1; |
| 408 |
|
|
else |
| 409 |
|
|
isDirectional = 0; |
| 410 |
|
|
|
| 411 |
|
|
// If we've survived to here, format the line: |
| 412 |
|
|
|
| 413 |
|
|
if (!isDirectional) { |
| 414 |
|
|
|
| 415 |
|
|
sprintf( writeLine, |
| 416 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 417 |
|
|
atomTypeString, |
| 418 |
|
|
atomData[0], |
| 419 |
|
|
atomData[1], |
| 420 |
|
|
atomData[2], |
| 421 |
|
|
atomData[3], |
| 422 |
|
|
atomData[4], |
| 423 |
|
|
atomData[5]); |
| 424 |
|
|
|
| 425 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 426 |
|
|
|
| 427 |
|
|
} |
| 428 |
|
|
else { |
| 429 |
|
|
|
| 430 |
|
|
sprintf( writeLine, |
| 431 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 432 |
|
|
atomTypeString, |
| 433 |
|
|
atomData[0], |
| 434 |
|
|
atomData[1], |
| 435 |
|
|
atomData[2], |
| 436 |
|
|
atomData[3], |
| 437 |
|
|
atomData[4], |
| 438 |
|
|
atomData[5], |
| 439 |
|
|
atomData[6], |
| 440 |
|
|
atomData[7], |
| 441 |
|
|
atomData[8], |
| 442 |
|
|
atomData[9], |
| 443 |
|
|
atomData[10], |
| 444 |
|
|
atomData[11], |
| 445 |
|
|
atomData[12]); |
| 446 |
|
|
|
| 447 |
|
|
} |
| 448 |
|
|
|
| 449 |
|
|
for(k = 0; k < outFile.size(); k++) |
| 450 |
|
|
*outFile[k] << writeLine; |
| 451 |
|
|
|
| 452 |
|
|
}// end for(int l =0) |
| 453 |
|
|
potatoes[which_node] = myPotato; |
| 454 |
chrisfen |
221 |
|
| 455 |
gezelter |
2 |
} |
| 456 |
|
|
else { |
| 457 |
chrisfen |
221 |
|
| 458 |
gezelter |
2 |
haveError = 0; |
| 459 |
|
|
|
| 460 |
|
|
local_index = indexArray[currentIndex].first; |
| 461 |
chrisfen |
221 |
|
| 462 |
|
|
integrableObjects = (entry_plug->molecules[local_index]).getIntegrableObjects(); |
| 463 |
gezelter |
2 |
|
| 464 |
|
|
for(iter= integrableObjects.begin(); iter != integrableObjects.end(); ++iter){ |
| 465 |
|
|
sd = *iter; |
| 466 |
|
|
atomTypeString = sd->getType(); |
| 467 |
|
|
|
| 468 |
|
|
sd->getPos(pos); |
| 469 |
|
|
sd->getVel(vel); |
| 470 |
|
|
|
| 471 |
|
|
atomData[0] = pos[0]; |
| 472 |
|
|
atomData[1] = pos[1]; |
| 473 |
|
|
atomData[2] = pos[2]; |
| 474 |
|
|
|
| 475 |
|
|
atomData[3] = vel[0]; |
| 476 |
|
|
atomData[4] = vel[1]; |
| 477 |
|
|
atomData[5] = vel[2]; |
| 478 |
|
|
|
| 479 |
|
|
isDirectional = 0; |
| 480 |
|
|
|
| 481 |
|
|
if( sd->isDirectional() ){ |
| 482 |
|
|
|
| 483 |
|
|
isDirectional = 1; |
| 484 |
|
|
|
| 485 |
|
|
sd->getQ( q ); |
| 486 |
|
|
sd->getJ( ji ); |
| 487 |
|
|
|
| 488 |
|
|
for (int j = 0; j < 6 ; j++) |
| 489 |
|
|
atomData[j] = atomData[j]; |
| 490 |
|
|
|
| 491 |
|
|
atomData[6] = q[0]; |
| 492 |
|
|
atomData[7] = q[1]; |
| 493 |
|
|
atomData[8] = q[2]; |
| 494 |
|
|
atomData[9] = q[3]; |
| 495 |
|
|
|
| 496 |
|
|
atomData[10] = ji[0]; |
| 497 |
|
|
atomData[11] = ji[1]; |
| 498 |
|
|
atomData[12] = ji[2]; |
| 499 |
|
|
} |
| 500 |
|
|
|
| 501 |
|
|
// If we've survived to here, format the line: |
| 502 |
|
|
|
| 503 |
|
|
if (!isDirectional) { |
| 504 |
|
|
|
| 505 |
|
|
sprintf( writeLine, |
| 506 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 507 |
|
|
atomTypeString, |
| 508 |
|
|
atomData[0], |
| 509 |
|
|
atomData[1], |
| 510 |
|
|
atomData[2], |
| 511 |
|
|
atomData[3], |
| 512 |
|
|
atomData[4], |
| 513 |
|
|
atomData[5]); |
| 514 |
|
|
|
| 515 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 516 |
|
|
|
| 517 |
|
|
} |
| 518 |
|
|
else { |
| 519 |
|
|
|
| 520 |
|
|
sprintf( writeLine, |
| 521 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 522 |
|
|
atomTypeString, |
| 523 |
|
|
atomData[0], |
| 524 |
|
|
atomData[1], |
| 525 |
|
|
atomData[2], |
| 526 |
|
|
atomData[3], |
| 527 |
|
|
atomData[4], |
| 528 |
|
|
atomData[5], |
| 529 |
|
|
atomData[6], |
| 530 |
|
|
atomData[7], |
| 531 |
|
|
atomData[8], |
| 532 |
|
|
atomData[9], |
| 533 |
|
|
atomData[10], |
| 534 |
|
|
atomData[11], |
| 535 |
|
|
atomData[12]); |
| 536 |
|
|
|
| 537 |
|
|
} |
| 538 |
|
|
|
| 539 |
|
|
for(k = 0; k < outFile.size(); k++) |
| 540 |
|
|
*outFile[k] << writeLine; |
| 541 |
|
|
|
| 542 |
|
|
|
| 543 |
|
|
}//end for(iter = integrableObject.begin()) |
| 544 |
|
|
|
| 545 |
|
|
currentIndex++; |
| 546 |
|
|
} |
| 547 |
|
|
|
| 548 |
|
|
}//end for(i = 0; i < mpiSim->getNmol()) |
| 549 |
|
|
|
| 550 |
|
|
for(k = 0; k < outFile.size(); k++) |
| 551 |
|
|
outFile[k]->flush(); |
| 552 |
|
|
|
| 553 |
|
|
sprintf( checkPointMsg, |
| 554 |
|
|
"Sucessfully took a dump.\n"); |
| 555 |
|
|
|
| 556 |
|
|
MPIcheckPoint(); |
| 557 |
|
|
|
| 558 |
|
|
delete[] potatoes; |
| 559 |
|
|
|
| 560 |
|
|
} else { |
| 561 |
|
|
|
| 562 |
|
|
// worldRank != 0, so I'm a remote node. |
| 563 |
|
|
|
| 564 |
|
|
// Set my magic potato to 0: |
| 565 |
|
|
|
| 566 |
|
|
myPotato = 0; |
| 567 |
|
|
currentIndex = 0; |
| 568 |
|
|
|
| 569 |
|
|
for (i = 0 ; i < mpiSim->getNMolGlobal(); i++ ) { |
| 570 |
|
|
|
| 571 |
|
|
// Am I the node which has this integrableObject? |
| 572 |
|
|
|
| 573 |
|
|
if (MolToProcMap[i] == worldRank) { |
| 574 |
|
|
|
| 575 |
|
|
|
| 576 |
|
|
if (myPotato + 1 >= MAXTAG) { |
| 577 |
|
|
|
| 578 |
|
|
// The potato was going to exceed the maximum value, |
| 579 |
|
|
// so wrap this processor potato back to 0 (and block until |
| 580 |
|
|
// node 0 says we can go: |
| 581 |
|
|
|
| 582 |
|
|
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); |
| 583 |
|
|
|
| 584 |
|
|
} |
| 585 |
|
|
|
| 586 |
|
|
local_index = indexArray[currentIndex].first; |
| 587 |
|
|
integrableObjects = entry_plug->molecules[local_index].getIntegrableObjects(); |
| 588 |
|
|
|
| 589 |
|
|
nCurObj = integrableObjects.size(); |
| 590 |
|
|
|
| 591 |
|
|
MPI_Send(&nCurObj, 1, MPI_INT, 0, |
| 592 |
chrisfen |
221 |
myPotato, MPI_COMM_WORLD); |
| 593 |
gezelter |
2 |
myPotato++; |
| 594 |
|
|
|
| 595 |
|
|
for( iter = integrableObjects.begin(); iter != integrableObjects.end(); iter++){ |
| 596 |
|
|
|
| 597 |
|
|
if (myPotato + 2 >= MAXTAG) { |
| 598 |
|
|
|
| 599 |
|
|
// The potato was going to exceed the maximum value, |
| 600 |
|
|
// so wrap this processor potato back to 0 (and block until |
| 601 |
|
|
// node 0 says we can go: |
| 602 |
|
|
|
| 603 |
|
|
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); |
| 604 |
|
|
|
| 605 |
|
|
} |
| 606 |
|
|
|
| 607 |
|
|
sd = *iter; |
| 608 |
|
|
|
| 609 |
|
|
atomTypeString = sd->getType(); |
| 610 |
|
|
|
| 611 |
|
|
sd->getPos(pos); |
| 612 |
|
|
sd->getVel(vel); |
| 613 |
|
|
|
| 614 |
|
|
atomData[0] = pos[0]; |
| 615 |
|
|
atomData[1] = pos[1]; |
| 616 |
|
|
atomData[2] = pos[2]; |
| 617 |
|
|
|
| 618 |
|
|
atomData[3] = vel[0]; |
| 619 |
|
|
atomData[4] = vel[1]; |
| 620 |
|
|
atomData[5] = vel[2]; |
| 621 |
|
|
|
| 622 |
|
|
isDirectional = 0; |
| 623 |
|
|
|
| 624 |
|
|
if( sd->isDirectional() ){ |
| 625 |
|
|
|
| 626 |
|
|
isDirectional = 1; |
| 627 |
|
|
|
| 628 |
|
|
sd->getQ( q ); |
| 629 |
|
|
sd->getJ( ji ); |
| 630 |
|
|
|
| 631 |
|
|
|
| 632 |
|
|
atomData[6] = q[0]; |
| 633 |
|
|
atomData[7] = q[1]; |
| 634 |
|
|
atomData[8] = q[2]; |
| 635 |
|
|
atomData[9] = q[3]; |
| 636 |
|
|
|
| 637 |
|
|
atomData[10] = ji[0]; |
| 638 |
|
|
atomData[11] = ji[1]; |
| 639 |
|
|
atomData[12] = ji[2]; |
| 640 |
|
|
} |
| 641 |
|
|
|
| 642 |
|
|
|
| 643 |
|
|
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
| 644 |
|
|
|
| 645 |
|
|
// null terminate the string before sending (just in case): |
| 646 |
|
|
MPIatomTypeString[MINIBUFFERSIZE-1] = '\0'; |
| 647 |
|
|
|
| 648 |
|
|
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
| 649 |
|
|
myPotato, MPI_COMM_WORLD); |
| 650 |
|
|
|
| 651 |
|
|
myPotato++; |
| 652 |
|
|
|
| 653 |
|
|
if (isDirectional) { |
| 654 |
|
|
|
| 655 |
|
|
MPI_Send(atomData, 13, MPI_DOUBLE, 0, |
| 656 |
|
|
myPotato, MPI_COMM_WORLD); |
| 657 |
|
|
|
| 658 |
|
|
} else { |
| 659 |
|
|
|
| 660 |
|
|
MPI_Send(atomData, 6, MPI_DOUBLE, 0, |
| 661 |
|
|
myPotato, MPI_COMM_WORLD); |
| 662 |
|
|
} |
| 663 |
|
|
|
| 664 |
|
|
myPotato++; |
| 665 |
|
|
|
| 666 |
|
|
} |
| 667 |
|
|
|
| 668 |
|
|
currentIndex++; |
| 669 |
|
|
|
| 670 |
|
|
} |
| 671 |
|
|
|
| 672 |
|
|
} |
| 673 |
|
|
|
| 674 |
|
|
sprintf( checkPointMsg, |
| 675 |
chrisfen |
221 |
"Successfully took a dump.\n"); |
| 676 |
gezelter |
2 |
MPIcheckPoint(); |
| 677 |
|
|
|
| 678 |
chrisfen |
221 |
} |
| 679 |
gezelter |
2 |
|
| 680 |
|
|
#endif // is_mpi |
| 681 |
|
|
} |
| 682 |
|
|
|
| 683 |
|
|
#ifdef IS_MPI |
| 684 |
|
|
|
| 685 |
|
|
// a couple of functions to let us escape the write loop |
| 686 |
|
|
|
| 687 |
|
|
void dWrite::DieDieDie( void ){ |
| 688 |
|
|
|
| 689 |
|
|
MPI_Finalize(); |
| 690 |
|
|
exit (0); |
| 691 |
|
|
} |
| 692 |
|
|
|
| 693 |
|
|
#endif //is_mpi |
