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mmeineke |
723 |
#define _FILE_OFFSET_BITS 64 |
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gezelter |
829 |
#include <string.h> |
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mmeineke |
377 |
#include <iostream> |
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#include <fstream> |
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tim |
929 |
#include <algorithm> |
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#include <utility> |
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mmeineke |
377 |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#include "mpiSimulation.hpp" |
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mmeineke |
440 |
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namespace dWrite{ |
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gezelter |
907 |
void DieDieDie( void ); |
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mmeineke |
440 |
} |
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using namespace dWrite; |
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mmeineke |
377 |
#endif //is_mpi |
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#include "ReadWrite.hpp" |
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#include "simError.h" |
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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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tim |
837 |
|
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tim |
929 |
dumpFile.open(entry_plug->sampleName, ios::out | ios::trunc ); |
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tim |
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tim |
929 |
if( !dumpFile ){ |
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tim |
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|
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mmeineke |
377 |
sprintf( painCave.errMsg, |
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"Could not open \"%s\" for dump output.\n", |
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tim |
929 |
entry_plug->sampleName); |
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mmeineke |
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painCave.isFatal = 1; |
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simError(); |
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} |
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mmeineke |
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mmeineke |
377 |
#ifdef IS_MPI |
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} |
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tim |
929 |
//sort the local atoms by global index |
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sortByGlobalIndex(); |
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mmeineke |
377 |
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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tim |
929 |
dumpFile.close(); |
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mmeineke |
377 |
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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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tim |
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#ifdef IS_MPI |
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tim |
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tim |
929 |
/** |
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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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Atom** atoms = entry_plug->atoms; |
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indexArray.clear(); |
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chuckv |
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for(int i = 0; i < mpiSim->getMyNlocal();i++) |
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tim |
929 |
indexArray.push_back(make_pair(i, atoms[i]->getGlobalIndex())); |
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sort(indexArray.begin(), indexArray.end(), indexSortingCriterion); |
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} |
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chuckv |
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tim |
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#endif |
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void DumpWriter::writeDump(double currentTime){ |
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tim |
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ofstream finalOut; |
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tim |
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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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tim |
952 |
#endif |
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tim |
936 |
finalOut.open( entry_plug->finalName, 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 ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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tim |
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#ifdef IS_MPI |
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tim |
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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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tim |
936 |
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#ifdef IS_MPI |
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finalOut.close(); |
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#endif |
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tim |
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} |
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void DumpWriter::writeFinal(double currentTime){ |
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tim |
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ofstream finalOut; |
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tim |
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vector<ofstream*> fileStreams; |
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tim |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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mmeineke |
951 |
#endif // is_mpi |
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tim |
936 |
|
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finalOut.open( entry_plug->finalName, 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 ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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152 |
mmeineke |
951 |
#ifdef IS_MPI |
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tim |
934 |
} |
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tim |
929 |
#endif // is_mpi |
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tim |
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fileStreams.push_back(&finalOut); |
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writeFrame(fileStreams, currentTime); |
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tim |
936 |
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#ifdef IS_MPI |
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finalOut.close(); |
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#endif |
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tim |
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} |
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tim |
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void DumpWriter::writeFrame( vector<ofstream*>& outFile, double currentTime ){ |
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tim |
929 |
|
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mmeineke |
377 |
const int BUFFERSIZE = 2000; |
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gezelter |
912 |
const int MINIBUFFERSIZE = 100; |
169 |
gezelter |
907 |
|
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tim |
936 |
char tempBuffer[BUFFERSIZE]; |
171 |
mmeineke |
377 |
char writeLine[BUFFERSIZE]; |
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tim |
934 |
int i, k; |
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gezelter |
916 |
|
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mmeineke |
787 |
#ifdef IS_MPI |
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gezelter |
916 |
|
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gezelter |
947 |
/********************************************************************* |
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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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gezelter |
916 |
int *potatoes; |
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int myPotato; |
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int nProc; |
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tim |
929 |
int j, which_node, done, which_atom, local_index, currentIndex; |
219 |
gezelter |
916 |
double atomData6[6]; |
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double atomData13[13]; |
221 |
gezelter |
907 |
int isDirectional; |
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char* atomTypeString; |
223 |
gezelter |
910 |
char MPIatomTypeString[MINIBUFFERSIZE]; |
224 |
gezelter |
916 |
|
225 |
mmeineke |
787 |
#else //is_mpi |
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int nAtoms = entry_plug->n_atoms; |
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#endif //is_mpi |
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mmeineke |
377 |
double q[4]; |
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DirectionalAtom* dAtom; |
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Atom** atoms = entry_plug->atoms; |
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mmeineke |
670 |
double pos[3], vel[3]; |
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tim |
837 |
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mmeineke |
377 |
#ifndef IS_MPI |
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tim |
934 |
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for(k = 0; k < outFile.size(); k++){ |
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*outFile[k] << nAtoms << "\n"; |
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tim |
837 |
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tim |
934 |
*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" |
247 |
tim |
837 |
|
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tim |
934 |
<< entry_plug->Hmat[0][2] << "\t" |
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<< entry_plug->Hmat[1][2] << "\t" |
250 |
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<< entry_plug->Hmat[2][2] << ";"; |
251 |
mmeineke |
572 |
|
252 |
tim |
934 |
//write out additional parameters, such as chi and eta |
253 |
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*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
254 |
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} |
255 |
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256 |
mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
257 |
tim |
837 |
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258 |
mmeineke |
670 |
atoms[i]->getPos(pos); |
259 |
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atoms[i]->getVel(vel); |
260 |
mmeineke |
377 |
|
261 |
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sprintf( tempBuffer, |
262 |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
263 |
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atoms[i]->getType(), |
264 |
mmeineke |
670 |
pos[0], |
265 |
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pos[1], |
266 |
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pos[2], |
267 |
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vel[0], |
268 |
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vel[1], |
269 |
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vel[2]); |
270 |
mmeineke |
377 |
strcpy( writeLine, tempBuffer ); |
271 |
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272 |
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if( atoms[i]->isDirectional() ){ |
273 |
tim |
837 |
|
274 |
mmeineke |
377 |
dAtom = (DirectionalAtom *)atoms[i]; |
275 |
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dAtom->getQ( q ); |
276 |
tim |
837 |
|
277 |
mmeineke |
377 |
sprintf( tempBuffer, |
278 |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
279 |
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q[0], |
280 |
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q[1], |
281 |
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q[2], |
282 |
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q[3], |
283 |
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dAtom->getJx(), |
284 |
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dAtom->getJy(), |
285 |
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dAtom->getJz()); |
286 |
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strcat( writeLine, tempBuffer ); |
287 |
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} |
288 |
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else |
289 |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
290 |
tim |
837 |
|
291 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
292 |
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*outFile[k] << writeLine; |
293 |
mmeineke |
377 |
} |
294 |
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295 |
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#else // is_mpi |
296 |
gezelter |
416 |
|
297 |
chuckv |
913 |
/* code to find maximum tag value */ |
298 |
tim |
919 |
|
299 |
tim |
920 |
int *tagub, flag, MAXTAG; |
300 |
chuckv |
913 |
MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
301 |
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if (flag) { |
302 |
tim |
920 |
MAXTAG = *tagub; |
303 |
chuckv |
913 |
} else { |
304 |
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MAXTAG = 32767; |
305 |
gezelter |
916 |
} |
306 |
mmeineke |
440 |
|
307 |
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int haveError; |
308 |
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|
309 |
mmeineke |
447 |
MPI_Status istatus; |
310 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
311 |
tim |
837 |
|
312 |
mmeineke |
377 |
// write out header and node 0's coordinates |
313 |
tim |
837 |
|
314 |
mmeineke |
377 |
if( worldRank == 0 ){ |
315 |
gezelter |
916 |
|
316 |
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// Node 0 needs a list of the magic potatoes for each processor; |
317 |
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318 |
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nProc = mpiSim->getNumberProcessors(); |
319 |
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potatoes = new int[nProc]; |
320 |
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321 |
tim |
934 |
//write out the comment lines |
322 |
gezelter |
916 |
for (i = 0; i < nProc; i++) |
323 |
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potatoes[i] = 0; |
324 |
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|
325 |
tim |
934 |
for(k = 0; k < outFile.size(); k++){ |
326 |
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*outFile[k] << mpiSim->getTotAtoms() << "\n"; |
327 |
tim |
837 |
|
328 |
tim |
934 |
*outFile[k] << currentTime << ";\t" |
329 |
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<< entry_plug->Hmat[0][0] << "\t" |
330 |
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<< entry_plug->Hmat[1][0] << "\t" |
331 |
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<< entry_plug->Hmat[2][0] << ";\t" |
332 |
tim |
837 |
|
333 |
tim |
934 |
<< entry_plug->Hmat[0][1] << "\t" |
334 |
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<< entry_plug->Hmat[1][1] << "\t" |
335 |
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<< entry_plug->Hmat[2][1] << ";\t" |
336 |
tim |
837 |
|
337 |
tim |
934 |
<< entry_plug->Hmat[0][2] << "\t" |
338 |
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<< entry_plug->Hmat[1][2] << "\t" |
339 |
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<< entry_plug->Hmat[2][2] << ";"; |
340 |
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341 |
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*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
342 |
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} |
343 |
tim |
837 |
|
344 |
tim |
929 |
currentIndex = 0; |
345 |
tim |
934 |
|
346 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
347 |
chuckv |
913 |
|
348 |
gezelter |
417 |
// Get the Node number which has this atom; |
349 |
chuckv |
913 |
|
350 |
tim |
837 |
which_node = AtomToProcMap[i]; |
351 |
chuckv |
913 |
|
352 |
gezelter |
907 |
if (which_node != 0) { |
353 |
gezelter |
916 |
|
354 |
|
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if (potatoes[which_node] + 3 >= MAXTAG) { |
355 |
|
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// The potato was going to exceed the maximum value, |
356 |
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// so wrap this processor potato back to 0: |
357 |
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358 |
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potatoes[which_node] = 0; |
359 |
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MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); |
360 |
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|
361 |
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} |
362 |
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|
363 |
|
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myPotato = potatoes[which_node]; |
364 |
gezelter |
907 |
|
365 |
gezelter |
910 |
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
366 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
367 |
gezelter |
907 |
|
368 |
tim |
920 |
atomTypeString = MPIatomTypeString; |
369 |
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|
370 |
gezelter |
916 |
myPotato++; |
371 |
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|
372 |
gezelter |
907 |
MPI_Recv(&isDirectional, 1, MPI_INT, which_node, |
373 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
374 |
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|
375 |
|
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myPotato++; |
376 |
gezelter |
907 |
|
377 |
gezelter |
916 |
if (isDirectional) { |
378 |
|
|
MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node, |
379 |
|
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myPotato, MPI_COMM_WORLD, &istatus); |
380 |
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} else { |
381 |
|
|
MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node, |
382 |
|
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myPotato, MPI_COMM_WORLD, &istatus); |
383 |
gezelter |
907 |
} |
384 |
gezelter |
916 |
|
385 |
|
|
myPotato++; |
386 |
|
|
potatoes[which_node] = myPotato; |
387 |
gezelter |
907 |
|
388 |
|
|
} else { |
389 |
|
|
|
390 |
tim |
934 |
haveError = 0; |
391 |
chuckv |
949 |
which_atom = i; |
392 |
gezelter |
916 |
|
393 |
chuckv |
949 |
local_index = indexArray[currentIndex].first; |
394 |
gezelter |
916 |
|
395 |
chuckv |
949 |
if (which_atom == indexArray[currentIndex].second) { |
396 |
|
|
|
397 |
|
|
atomTypeString = atoms[local_index]->getType(); |
398 |
|
|
|
399 |
|
|
atoms[local_index]->getPos(pos); |
400 |
|
|
atoms[local_index]->getVel(vel); |
401 |
|
|
|
402 |
gezelter |
916 |
atomData6[0] = pos[0]; |
403 |
|
|
atomData6[1] = pos[1]; |
404 |
|
|
atomData6[2] = pos[2]; |
405 |
tim |
837 |
|
406 |
gezelter |
916 |
atomData6[3] = vel[0]; |
407 |
|
|
atomData6[4] = vel[1]; |
408 |
|
|
atomData6[5] = vel[2]; |
409 |
gezelter |
907 |
|
410 |
|
|
isDirectional = 0; |
411 |
|
|
|
412 |
chuckv |
436 |
if( atoms[local_index]->isDirectional() ){ |
413 |
tim |
837 |
|
414 |
gezelter |
907 |
isDirectional = 1; |
415 |
|
|
|
416 |
chuckv |
436 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
417 |
|
|
dAtom->getQ( q ); |
418 |
gezelter |
916 |
|
419 |
|
|
for (int j = 0; j < 6 ; j++) |
420 |
|
|
atomData13[j] = atomData6[j]; |
421 |
gezelter |
907 |
|
422 |
gezelter |
916 |
atomData13[6] = q[0]; |
423 |
|
|
atomData13[7] = q[1]; |
424 |
|
|
atomData13[8] = q[2]; |
425 |
|
|
atomData13[9] = q[3]; |
426 |
|
|
|
427 |
|
|
atomData13[10] = dAtom->getJx(); |
428 |
|
|
atomData13[11] = dAtom->getJy(); |
429 |
|
|
atomData13[12] = dAtom->getJz(); |
430 |
gezelter |
907 |
} |
431 |
gezelter |
916 |
|
432 |
gezelter |
907 |
} else { |
433 |
chuckv |
949 |
sprintf(painCave.errMsg, |
434 |
|
|
"Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n", |
435 |
|
|
which_atom, worldRank, currentIndex, local_index ); |
436 |
|
|
haveError= 1; |
437 |
|
|
simError(); |
438 |
|
|
} |
439 |
gezelter |
916 |
|
440 |
tim |
934 |
if(haveError) DieDieDie(); |
441 |
gezelter |
916 |
|
442 |
chuckv |
949 |
currentIndex++; |
443 |
tim |
926 |
} |
444 |
|
|
// If we've survived to here, format the line: |
445 |
|
|
|
446 |
|
|
if (!isDirectional) { |
447 |
|
|
|
448 |
tim |
934 |
sprintf( writeLine, |
449 |
chuckv |
949 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
450 |
|
|
atomTypeString, |
451 |
|
|
atomData6[0], |
452 |
|
|
atomData6[1], |
453 |
|
|
atomData6[2], |
454 |
|
|
atomData6[3], |
455 |
|
|
atomData6[4], |
456 |
|
|
atomData6[5]); |
457 |
tim |
926 |
|
458 |
chuckv |
949 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
459 |
|
|
|
460 |
tim |
926 |
} else { |
461 |
|
|
|
462 |
chuckv |
949 |
sprintf( writeLine, |
463 |
|
|
"%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", |
464 |
|
|
atomTypeString, |
465 |
|
|
atomData13[0], |
466 |
|
|
atomData13[1], |
467 |
|
|
atomData13[2], |
468 |
|
|
atomData13[3], |
469 |
|
|
atomData13[4], |
470 |
|
|
atomData13[5], |
471 |
|
|
atomData13[6], |
472 |
|
|
atomData13[7], |
473 |
|
|
atomData13[8], |
474 |
|
|
atomData13[9], |
475 |
|
|
atomData13[10], |
476 |
|
|
atomData13[11], |
477 |
|
|
atomData13[12]); |
478 |
gezelter |
907 |
|
479 |
|
|
} |
480 |
tim |
926 |
|
481 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
482 |
|
|
*outFile[k] << writeLine; |
483 |
mmeineke |
377 |
} |
484 |
tim |
926 |
|
485 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
486 |
|
|
outFile[k]->flush(); |
487 |
|
|
|
488 |
gezelter |
907 |
sprintf( checkPointMsg, |
489 |
|
|
"Sucessfully took a dump.\n"); |
490 |
chuckv |
949 |
|
491 |
gezelter |
907 |
MPIcheckPoint(); |
492 |
chuckv |
949 |
|
493 |
tim |
919 |
delete[] potatoes; |
494 |
chuckv |
949 |
|
495 |
gezelter |
415 |
} else { |
496 |
tim |
837 |
|
497 |
gezelter |
907 |
// worldRank != 0, so I'm a remote node. |
498 |
gezelter |
916 |
|
499 |
|
|
// Set my magic potato to 0: |
500 |
|
|
|
501 |
|
|
myPotato = 0; |
502 |
tim |
929 |
currentIndex = 0; |
503 |
gezelter |
907 |
|
504 |
|
|
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
505 |
|
|
|
506 |
|
|
// Am I the node which has this atom? |
507 |
|
|
|
508 |
|
|
if (AtomToProcMap[i] == worldRank) { |
509 |
tim |
837 |
|
510 |
gezelter |
916 |
if (myPotato + 3 >= MAXTAG) { |
511 |
chuckv |
949 |
|
512 |
gezelter |
916 |
// The potato was going to exceed the maximum value, |
513 |
|
|
// so wrap this processor potato back to 0 (and block until |
514 |
|
|
// node 0 says we can go: |
515 |
chuckv |
949 |
|
516 |
gezelter |
916 |
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); |
517 |
|
|
|
518 |
|
|
} |
519 |
tim |
919 |
which_atom = i; |
520 |
chuckv |
949 |
|
521 |
|
|
local_index = indexArray[currentIndex].first; |
522 |
tim |
920 |
|
523 |
chuckv |
949 |
if (which_atom == indexArray[currentIndex].second) { |
524 |
gezelter |
907 |
|
525 |
|
|
atomTypeString = atoms[local_index]->getType(); |
526 |
chuckv |
949 |
|
527 |
|
|
atoms[local_index]->getPos(pos); |
528 |
|
|
atoms[local_index]->getVel(vel); |
529 |
|
|
|
530 |
gezelter |
916 |
atomData6[0] = pos[0]; |
531 |
|
|
atomData6[1] = pos[1]; |
532 |
|
|
atomData6[2] = pos[2]; |
533 |
tim |
837 |
|
534 |
gezelter |
916 |
atomData6[3] = vel[0]; |
535 |
|
|
atomData6[4] = vel[1]; |
536 |
|
|
atomData6[5] = vel[2]; |
537 |
gezelter |
907 |
|
538 |
|
|
isDirectional = 0; |
539 |
tim |
837 |
|
540 |
gezelter |
907 |
if( atoms[local_index]->isDirectional() ){ |
541 |
mmeineke |
377 |
|
542 |
gezelter |
907 |
isDirectional = 1; |
543 |
|
|
|
544 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
545 |
|
|
dAtom->getQ( q ); |
546 |
|
|
|
547 |
gezelter |
916 |
for (int j = 0; j < 6 ; j++) |
548 |
|
|
atomData13[j] = atomData6[j]; |
549 |
|
|
|
550 |
|
|
atomData13[6] = q[0]; |
551 |
|
|
atomData13[7] = q[1]; |
552 |
|
|
atomData13[8] = q[2]; |
553 |
|
|
atomData13[9] = q[3]; |
554 |
tim |
934 |
|
555 |
gezelter |
916 |
atomData13[10] = dAtom->getJx(); |
556 |
|
|
atomData13[11] = dAtom->getJy(); |
557 |
|
|
atomData13[12] = dAtom->getJz(); |
558 |
gezelter |
907 |
} |
559 |
tim |
837 |
|
560 |
gezelter |
907 |
} else { |
561 |
chuckv |
949 |
sprintf(painCave.errMsg, |
562 |
|
|
"Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n", |
563 |
|
|
which_atom, worldRank, currentIndex, local_index ); |
564 |
|
|
haveError= 1; |
565 |
|
|
simError(); |
566 |
|
|
} |
567 |
|
|
|
568 |
gezelter |
916 |
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
569 |
tim |
837 |
|
570 |
gezelter |
916 |
// null terminate the string before sending (just in case): |
571 |
|
|
MPIatomTypeString[MINIBUFFERSIZE-1] = '\0'; |
572 |
tim |
837 |
|
573 |
gezelter |
910 |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
574 |
tim |
934 |
myPotato, MPI_COMM_WORLD); |
575 |
gezelter |
907 |
|
576 |
gezelter |
916 |
myPotato++; |
577 |
|
|
|
578 |
gezelter |
907 |
MPI_Send(&isDirectional, 1, MPI_INT, 0, |
579 |
tim |
934 |
myPotato, MPI_COMM_WORLD); |
580 |
gezelter |
907 |
|
581 |
gezelter |
916 |
myPotato++; |
582 |
|
|
|
583 |
gezelter |
907 |
if (isDirectional) { |
584 |
|
|
|
585 |
gezelter |
916 |
MPI_Send(atomData13, 13, MPI_DOUBLE, 0, |
586 |
|
|
myPotato, MPI_COMM_WORLD); |
587 |
gezelter |
907 |
|
588 |
gezelter |
916 |
} else { |
589 |
|
|
|
590 |
|
|
MPI_Send(atomData6, 6, MPI_DOUBLE, 0, |
591 |
|
|
myPotato, MPI_COMM_WORLD); |
592 |
gezelter |
907 |
} |
593 |
gezelter |
916 |
|
594 |
tim |
929 |
myPotato++; |
595 |
|
|
currentIndex++; |
596 |
mmeineke |
377 |
} |
597 |
gezelter |
907 |
} |
598 |
mmeineke |
440 |
|
599 |
gezelter |
907 |
sprintf( checkPointMsg, |
600 |
gezelter |
916 |
"Sucessfully took a dump.\n"); |
601 |
gezelter |
907 |
MPIcheckPoint(); |
602 |
|
|
|
603 |
gezelter |
916 |
} |
604 |
gezelter |
907 |
|
605 |
mmeineke |
377 |
#endif // is_mpi |
606 |
|
|
} |
607 |
mmeineke |
440 |
|
608 |
|
|
#ifdef IS_MPI |
609 |
|
|
|
610 |
|
|
// a couple of functions to let us escape the write loop |
611 |
|
|
|
612 |
gezelter |
907 |
void dWrite::DieDieDie( void ){ |
613 |
tim |
837 |
|
614 |
mmeineke |
440 |
MPI_Finalize(); |
615 |
|
|
exit (0); |
616 |
|
|
} |
617 |
|
|
|
618 |
|
|
#endif //is_mpi |