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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 |
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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 |
837 |
|
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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 |
469 |
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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 |
929 |
#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 |
949 |
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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chuckv |
949 |
|
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//for (int i = 0; i < mpiSim->getMyNlocal(); i++) { |
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// printf("node %d has global %d at local %d\n", worldRank, indexArray[i].second, indexArray[i].first); |
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//} |
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tim |
929 |
} |
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chuckv |
949 |
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tim |
929 |
#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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chuckv |
949 |
printf("Hello from node %d\n", worldRank); |
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sortByGlobalIndex(); |
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tim |
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if(worldRank == 0 ){ |
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tim |
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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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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 |
929 |
#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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158 |
mmeineke |
951 |
#ifdef IS_MPI |
159 |
tim |
934 |
} |
160 |
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 |
929 |
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} |
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tim |
934 |
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; |
175 |
gezelter |
907 |
|
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tim |
936 |
char tempBuffer[BUFFERSIZE]; |
177 |
mmeineke |
377 |
char writeLine[BUFFERSIZE]; |
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tim |
934 |
int i, k; |
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gezelter |
916 |
|
181 |
mmeineke |
787 |
#ifdef IS_MPI |
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gezelter |
916 |
|
183 |
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; |
225 |
gezelter |
916 |
double atomData6[6]; |
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double atomData13[13]; |
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gezelter |
907 |
int isDirectional; |
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char* atomTypeString; |
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gezelter |
910 |
char MPIatomTypeString[MINIBUFFERSIZE]; |
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gezelter |
916 |
|
231 |
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 |
241 |
tim |
934 |
|
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for(k = 0; k < outFile.size(); k++){ |
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*outFile[k] << nAtoms << "\n"; |
244 |
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" |
253 |
tim |
837 |
|
254 |
tim |
934 |
<< entry_plug->Hmat[0][2] << "\t" |
255 |
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<< entry_plug->Hmat[1][2] << "\t" |
256 |
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<< entry_plug->Hmat[2][2] << ";"; |
257 |
mmeineke |
572 |
|
258 |
tim |
934 |
//write out additional parameters, such as chi and eta |
259 |
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*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
260 |
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} |
261 |
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262 |
mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
263 |
tim |
837 |
|
264 |
mmeineke |
670 |
atoms[i]->getPos(pos); |
265 |
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atoms[i]->getVel(vel); |
266 |
mmeineke |
377 |
|
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sprintf( tempBuffer, |
268 |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
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atoms[i]->getType(), |
270 |
mmeineke |
670 |
pos[0], |
271 |
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pos[1], |
272 |
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pos[2], |
273 |
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vel[0], |
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vel[1], |
275 |
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vel[2]); |
276 |
mmeineke |
377 |
strcpy( writeLine, tempBuffer ); |
277 |
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278 |
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if( atoms[i]->isDirectional() ){ |
279 |
tim |
837 |
|
280 |
mmeineke |
377 |
dAtom = (DirectionalAtom *)atoms[i]; |
281 |
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dAtom->getQ( q ); |
282 |
tim |
837 |
|
283 |
mmeineke |
377 |
sprintf( tempBuffer, |
284 |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
285 |
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q[0], |
286 |
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q[1], |
287 |
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q[2], |
288 |
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q[3], |
289 |
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dAtom->getJx(), |
290 |
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dAtom->getJy(), |
291 |
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dAtom->getJz()); |
292 |
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strcat( writeLine, tempBuffer ); |
293 |
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} |
294 |
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else |
295 |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
296 |
tim |
837 |
|
297 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
298 |
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*outFile[k] << writeLine; |
299 |
mmeineke |
377 |
} |
300 |
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301 |
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#else // is_mpi |
302 |
gezelter |
416 |
|
303 |
chuckv |
913 |
/* code to find maximum tag value */ |
304 |
tim |
919 |
|
305 |
tim |
920 |
int *tagub, flag, MAXTAG; |
306 |
chuckv |
913 |
MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
307 |
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if (flag) { |
308 |
tim |
920 |
MAXTAG = *tagub; |
309 |
chuckv |
913 |
} else { |
310 |
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MAXTAG = 32767; |
311 |
gezelter |
916 |
} |
312 |
mmeineke |
440 |
|
313 |
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int haveError; |
314 |
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|
315 |
mmeineke |
447 |
MPI_Status istatus; |
316 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
317 |
tim |
837 |
|
318 |
mmeineke |
377 |
// write out header and node 0's coordinates |
319 |
tim |
837 |
|
320 |
mmeineke |
377 |
if( worldRank == 0 ){ |
321 |
gezelter |
916 |
|
322 |
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// Node 0 needs a list of the magic potatoes for each processor; |
323 |
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324 |
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nProc = mpiSim->getNumberProcessors(); |
325 |
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potatoes = new int[nProc]; |
326 |
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|
327 |
tim |
934 |
//write out the comment lines |
328 |
gezelter |
916 |
for (i = 0; i < nProc; i++) |
329 |
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potatoes[i] = 0; |
330 |
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|
331 |
tim |
934 |
for(k = 0; k < outFile.size(); k++){ |
332 |
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*outFile[k] << mpiSim->getTotAtoms() << "\n"; |
333 |
tim |
837 |
|
334 |
tim |
934 |
*outFile[k] << currentTime << ";\t" |
335 |
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<< entry_plug->Hmat[0][0] << "\t" |
336 |
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<< entry_plug->Hmat[1][0] << "\t" |
337 |
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<< entry_plug->Hmat[2][0] << ";\t" |
338 |
tim |
837 |
|
339 |
tim |
934 |
<< entry_plug->Hmat[0][1] << "\t" |
340 |
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<< entry_plug->Hmat[1][1] << "\t" |
341 |
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<< entry_plug->Hmat[2][1] << ";\t" |
342 |
tim |
837 |
|
343 |
tim |
934 |
<< entry_plug->Hmat[0][2] << "\t" |
344 |
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<< entry_plug->Hmat[1][2] << "\t" |
345 |
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<< entry_plug->Hmat[2][2] << ";"; |
346 |
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347 |
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*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
348 |
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} |
349 |
tim |
837 |
|
350 |
tim |
929 |
currentIndex = 0; |
351 |
tim |
934 |
|
352 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
353 |
chuckv |
913 |
|
354 |
gezelter |
417 |
// Get the Node number which has this atom; |
355 |
chuckv |
913 |
|
356 |
tim |
837 |
which_node = AtomToProcMap[i]; |
357 |
chuckv |
913 |
|
358 |
gezelter |
907 |
if (which_node != 0) { |
359 |
gezelter |
916 |
|
360 |
|
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if (potatoes[which_node] + 3 >= MAXTAG) { |
361 |
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// The potato was going to exceed the maximum value, |
362 |
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// so wrap this processor potato back to 0: |
363 |
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364 |
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potatoes[which_node] = 0; |
365 |
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MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); |
366 |
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|
367 |
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} |
368 |
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|
369 |
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myPotato = potatoes[which_node]; |
370 |
gezelter |
907 |
|
371 |
gezelter |
910 |
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
372 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
373 |
gezelter |
907 |
|
374 |
tim |
920 |
atomTypeString = MPIatomTypeString; |
375 |
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|
376 |
gezelter |
916 |
myPotato++; |
377 |
|
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|
378 |
gezelter |
907 |
MPI_Recv(&isDirectional, 1, MPI_INT, which_node, |
379 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
380 |
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|
381 |
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myPotato++; |
382 |
gezelter |
907 |
|
383 |
gezelter |
916 |
if (isDirectional) { |
384 |
|
|
MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node, |
385 |
|
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myPotato, MPI_COMM_WORLD, &istatus); |
386 |
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|
} else { |
387 |
|
|
MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node, |
388 |
|
|
myPotato, MPI_COMM_WORLD, &istatus); |
389 |
gezelter |
907 |
} |
390 |
gezelter |
916 |
|
391 |
|
|
myPotato++; |
392 |
|
|
potatoes[which_node] = myPotato; |
393 |
gezelter |
907 |
|
394 |
|
|
} else { |
395 |
|
|
|
396 |
tim |
934 |
haveError = 0; |
397 |
chuckv |
949 |
which_atom = i; |
398 |
gezelter |
916 |
|
399 |
chuckv |
949 |
//local_index = -1; |
400 |
|
|
|
401 |
|
|
//for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
402 |
|
|
// if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
403 |
|
|
//} |
404 |
|
|
|
405 |
|
|
//if (local_index != -1) { |
406 |
|
|
|
407 |
|
|
local_index = indexArray[currentIndex].first; |
408 |
gezelter |
916 |
|
409 |
chuckv |
949 |
if (which_atom == indexArray[currentIndex].second) { |
410 |
|
|
|
411 |
|
|
atomTypeString = atoms[local_index]->getType(); |
412 |
|
|
|
413 |
|
|
atoms[local_index]->getPos(pos); |
414 |
|
|
atoms[local_index]->getVel(vel); |
415 |
|
|
|
416 |
gezelter |
916 |
atomData6[0] = pos[0]; |
417 |
|
|
atomData6[1] = pos[1]; |
418 |
|
|
atomData6[2] = pos[2]; |
419 |
tim |
837 |
|
420 |
gezelter |
916 |
atomData6[3] = vel[0]; |
421 |
|
|
atomData6[4] = vel[1]; |
422 |
|
|
atomData6[5] = vel[2]; |
423 |
gezelter |
907 |
|
424 |
|
|
isDirectional = 0; |
425 |
|
|
|
426 |
chuckv |
436 |
if( atoms[local_index]->isDirectional() ){ |
427 |
tim |
837 |
|
428 |
gezelter |
907 |
isDirectional = 1; |
429 |
|
|
|
430 |
chuckv |
436 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
431 |
|
|
dAtom->getQ( q ); |
432 |
gezelter |
916 |
|
433 |
|
|
for (int j = 0; j < 6 ; j++) |
434 |
|
|
atomData13[j] = atomData6[j]; |
435 |
gezelter |
907 |
|
436 |
gezelter |
916 |
atomData13[6] = q[0]; |
437 |
|
|
atomData13[7] = q[1]; |
438 |
|
|
atomData13[8] = q[2]; |
439 |
|
|
atomData13[9] = q[3]; |
440 |
|
|
|
441 |
|
|
atomData13[10] = dAtom->getJx(); |
442 |
|
|
atomData13[11] = dAtom->getJy(); |
443 |
|
|
atomData13[12] = dAtom->getJz(); |
444 |
gezelter |
907 |
} |
445 |
gezelter |
916 |
|
446 |
gezelter |
907 |
} else { |
447 |
chuckv |
949 |
sprintf(painCave.errMsg, |
448 |
|
|
"Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n", |
449 |
|
|
which_atom, worldRank, currentIndex, local_index ); |
450 |
|
|
haveError= 1; |
451 |
|
|
simError(); |
452 |
|
|
} |
453 |
gezelter |
916 |
|
454 |
tim |
934 |
if(haveError) DieDieDie(); |
455 |
gezelter |
916 |
|
456 |
chuckv |
949 |
currentIndex++; |
457 |
tim |
926 |
} |
458 |
|
|
// If we've survived to here, format the line: |
459 |
|
|
|
460 |
|
|
if (!isDirectional) { |
461 |
|
|
|
462 |
tim |
934 |
sprintf( writeLine, |
463 |
chuckv |
949 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
464 |
|
|
atomTypeString, |
465 |
|
|
atomData6[0], |
466 |
|
|
atomData6[1], |
467 |
|
|
atomData6[2], |
468 |
|
|
atomData6[3], |
469 |
|
|
atomData6[4], |
470 |
|
|
atomData6[5]); |
471 |
tim |
926 |
|
472 |
chuckv |
949 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
473 |
|
|
|
474 |
tim |
926 |
} else { |
475 |
|
|
|
476 |
chuckv |
949 |
sprintf( writeLine, |
477 |
|
|
"%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", |
478 |
|
|
atomTypeString, |
479 |
|
|
atomData13[0], |
480 |
|
|
atomData13[1], |
481 |
|
|
atomData13[2], |
482 |
|
|
atomData13[3], |
483 |
|
|
atomData13[4], |
484 |
|
|
atomData13[5], |
485 |
|
|
atomData13[6], |
486 |
|
|
atomData13[7], |
487 |
|
|
atomData13[8], |
488 |
|
|
atomData13[9], |
489 |
|
|
atomData13[10], |
490 |
|
|
atomData13[11], |
491 |
|
|
atomData13[12]); |
492 |
gezelter |
907 |
|
493 |
|
|
} |
494 |
tim |
926 |
|
495 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
496 |
|
|
*outFile[k] << writeLine; |
497 |
mmeineke |
377 |
} |
498 |
tim |
926 |
|
499 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
500 |
|
|
outFile[k]->flush(); |
501 |
|
|
|
502 |
gezelter |
907 |
sprintf( checkPointMsg, |
503 |
|
|
"Sucessfully took a dump.\n"); |
504 |
chuckv |
949 |
|
505 |
gezelter |
907 |
MPIcheckPoint(); |
506 |
chuckv |
949 |
|
507 |
tim |
919 |
delete[] potatoes; |
508 |
chuckv |
949 |
|
509 |
gezelter |
415 |
} else { |
510 |
tim |
837 |
|
511 |
gezelter |
907 |
// worldRank != 0, so I'm a remote node. |
512 |
gezelter |
916 |
|
513 |
|
|
// Set my magic potato to 0: |
514 |
|
|
|
515 |
|
|
myPotato = 0; |
516 |
tim |
929 |
currentIndex = 0; |
517 |
gezelter |
907 |
|
518 |
|
|
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
519 |
|
|
|
520 |
|
|
// Am I the node which has this atom? |
521 |
|
|
|
522 |
|
|
if (AtomToProcMap[i] == worldRank) { |
523 |
tim |
837 |
|
524 |
gezelter |
916 |
if (myPotato + 3 >= MAXTAG) { |
525 |
chuckv |
949 |
|
526 |
gezelter |
916 |
// The potato was going to exceed the maximum value, |
527 |
|
|
// so wrap this processor potato back to 0 (and block until |
528 |
|
|
// node 0 says we can go: |
529 |
chuckv |
949 |
|
530 |
gezelter |
916 |
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); |
531 |
|
|
|
532 |
|
|
} |
533 |
tim |
919 |
which_atom = i; |
534 |
chuckv |
949 |
|
535 |
|
|
//local_index = -1; |
536 |
|
|
|
537 |
|
|
//for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
538 |
|
|
// if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
539 |
|
|
//} |
540 |
|
|
|
541 |
|
|
//if (local_index != -1) { |
542 |
|
|
|
543 |
|
|
local_index = indexArray[currentIndex].first; |
544 |
tim |
920 |
|
545 |
chuckv |
949 |
if (which_atom == indexArray[currentIndex].second) { |
546 |
gezelter |
907 |
|
547 |
|
|
atomTypeString = atoms[local_index]->getType(); |
548 |
chuckv |
949 |
|
549 |
|
|
atoms[local_index]->getPos(pos); |
550 |
|
|
atoms[local_index]->getVel(vel); |
551 |
|
|
|
552 |
gezelter |
916 |
atomData6[0] = pos[0]; |
553 |
|
|
atomData6[1] = pos[1]; |
554 |
|
|
atomData6[2] = pos[2]; |
555 |
tim |
837 |
|
556 |
gezelter |
916 |
atomData6[3] = vel[0]; |
557 |
|
|
atomData6[4] = vel[1]; |
558 |
|
|
atomData6[5] = vel[2]; |
559 |
gezelter |
907 |
|
560 |
|
|
isDirectional = 0; |
561 |
tim |
837 |
|
562 |
gezelter |
907 |
if( atoms[local_index]->isDirectional() ){ |
563 |
mmeineke |
377 |
|
564 |
gezelter |
907 |
isDirectional = 1; |
565 |
|
|
|
566 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
567 |
|
|
dAtom->getQ( q ); |
568 |
|
|
|
569 |
gezelter |
916 |
for (int j = 0; j < 6 ; j++) |
570 |
|
|
atomData13[j] = atomData6[j]; |
571 |
|
|
|
572 |
|
|
atomData13[6] = q[0]; |
573 |
|
|
atomData13[7] = q[1]; |
574 |
|
|
atomData13[8] = q[2]; |
575 |
|
|
atomData13[9] = q[3]; |
576 |
tim |
934 |
|
577 |
gezelter |
916 |
atomData13[10] = dAtom->getJx(); |
578 |
|
|
atomData13[11] = dAtom->getJy(); |
579 |
|
|
atomData13[12] = dAtom->getJz(); |
580 |
gezelter |
907 |
} |
581 |
tim |
837 |
|
582 |
gezelter |
907 |
} else { |
583 |
chuckv |
949 |
sprintf(painCave.errMsg, |
584 |
|
|
"Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n", |
585 |
|
|
which_atom, worldRank, currentIndex, local_index ); |
586 |
|
|
haveError= 1; |
587 |
|
|
simError(); |
588 |
|
|
} |
589 |
|
|
|
590 |
gezelter |
916 |
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
591 |
tim |
837 |
|
592 |
gezelter |
916 |
// null terminate the string before sending (just in case): |
593 |
|
|
MPIatomTypeString[MINIBUFFERSIZE-1] = '\0'; |
594 |
tim |
837 |
|
595 |
gezelter |
910 |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
596 |
tim |
934 |
myPotato, MPI_COMM_WORLD); |
597 |
gezelter |
907 |
|
598 |
gezelter |
916 |
myPotato++; |
599 |
|
|
|
600 |
gezelter |
907 |
MPI_Send(&isDirectional, 1, MPI_INT, 0, |
601 |
tim |
934 |
myPotato, MPI_COMM_WORLD); |
602 |
gezelter |
907 |
|
603 |
gezelter |
916 |
myPotato++; |
604 |
|
|
|
605 |
gezelter |
907 |
if (isDirectional) { |
606 |
|
|
|
607 |
gezelter |
916 |
MPI_Send(atomData13, 13, MPI_DOUBLE, 0, |
608 |
|
|
myPotato, MPI_COMM_WORLD); |
609 |
gezelter |
907 |
|
610 |
gezelter |
916 |
} else { |
611 |
|
|
|
612 |
|
|
MPI_Send(atomData6, 6, MPI_DOUBLE, 0, |
613 |
|
|
myPotato, MPI_COMM_WORLD); |
614 |
gezelter |
907 |
} |
615 |
gezelter |
916 |
|
616 |
tim |
929 |
myPotato++; |
617 |
|
|
currentIndex++; |
618 |
mmeineke |
377 |
} |
619 |
gezelter |
907 |
} |
620 |
mmeineke |
440 |
|
621 |
gezelter |
907 |
sprintf( checkPointMsg, |
622 |
gezelter |
916 |
"Sucessfully took a dump.\n"); |
623 |
gezelter |
907 |
MPIcheckPoint(); |
624 |
|
|
|
625 |
gezelter |
916 |
} |
626 |
gezelter |
907 |
|
627 |
mmeineke |
377 |
#endif // is_mpi |
628 |
|
|
} |
629 |
mmeineke |
440 |
|
630 |
|
|
#ifdef IS_MPI |
631 |
|
|
|
632 |
|
|
// a couple of functions to let us escape the write loop |
633 |
|
|
|
634 |
gezelter |
907 |
void dWrite::DieDieDie( void ){ |
635 |
tim |
837 |
|
636 |
mmeineke |
440 |
MPI_Finalize(); |
637 |
|
|
exit (0); |
638 |
|
|
} |
639 |
|
|
|
640 |
|
|
#endif //is_mpi |