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mmeineke |
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#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 |
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#include <algorithm> |
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#include <utility> |
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mmeineke |
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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 |
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#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 |
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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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mmeineke |
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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 |
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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 |
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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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Atom** atoms = entry_plug->atoms; |
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indexArray.clear(); |
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for(int i = 0; i < mpiSim->getMyNlocal();i++) |
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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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#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 |
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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 |
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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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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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tim |
929 |
#endif // is_mpi |
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tim |
934 |
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 |
934 |
void DumpWriter::writeFrame( vector<ofstream*>& outFile, double currentTime ){ |
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tim |
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|
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mmeineke |
377 |
const int BUFFERSIZE = 2000; |
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gezelter |
912 |
const int MINIBUFFERSIZE = 100; |
166 |
gezelter |
907 |
|
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tim |
936 |
char tempBuffer[BUFFERSIZE]; |
168 |
mmeineke |
377 |
char writeLine[BUFFERSIZE]; |
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tim |
934 |
int i, k; |
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gezelter |
916 |
|
172 |
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; |
215 |
tim |
929 |
int j, which_node, done, which_atom, local_index, currentIndex; |
216 |
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; |
220 |
gezelter |
910 |
char MPIatomTypeString[MINIBUFFERSIZE]; |
221 |
gezelter |
916 |
|
222 |
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 |
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tim |
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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" |
244 |
tim |
837 |
|
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tim |
934 |
<< 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] << ";"; |
248 |
mmeineke |
572 |
|
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tim |
934 |
//write out additional parameters, such as chi and eta |
250 |
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*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
251 |
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} |
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253 |
mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
254 |
tim |
837 |
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255 |
mmeineke |
670 |
atoms[i]->getPos(pos); |
256 |
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atoms[i]->getVel(vel); |
257 |
mmeineke |
377 |
|
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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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atoms[i]->getType(), |
261 |
mmeineke |
670 |
pos[0], |
262 |
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pos[1], |
263 |
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pos[2], |
264 |
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vel[0], |
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vel[1], |
266 |
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vel[2]); |
267 |
mmeineke |
377 |
strcpy( writeLine, tempBuffer ); |
268 |
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269 |
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if( atoms[i]->isDirectional() ){ |
270 |
tim |
837 |
|
271 |
mmeineke |
377 |
dAtom = (DirectionalAtom *)atoms[i]; |
272 |
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dAtom->getQ( q ); |
273 |
tim |
837 |
|
274 |
mmeineke |
377 |
sprintf( tempBuffer, |
275 |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
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q[0], |
277 |
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q[1], |
278 |
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q[2], |
279 |
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q[3], |
280 |
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dAtom->getJx(), |
281 |
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dAtom->getJy(), |
282 |
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dAtom->getJz()); |
283 |
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strcat( writeLine, tempBuffer ); |
284 |
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} |
285 |
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else |
286 |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
287 |
tim |
837 |
|
288 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
289 |
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*outFile[k] << writeLine; |
290 |
mmeineke |
377 |
} |
291 |
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292 |
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#else // is_mpi |
293 |
gezelter |
416 |
|
294 |
chuckv |
913 |
/* code to find maximum tag value */ |
295 |
tim |
919 |
|
296 |
tim |
920 |
int *tagub, flag, MAXTAG; |
297 |
chuckv |
913 |
MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
298 |
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if (flag) { |
299 |
tim |
920 |
MAXTAG = *tagub; |
300 |
chuckv |
913 |
} else { |
301 |
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MAXTAG = 32767; |
302 |
gezelter |
916 |
} |
303 |
mmeineke |
440 |
|
304 |
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int haveError; |
305 |
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|
306 |
mmeineke |
447 |
MPI_Status istatus; |
307 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
308 |
tim |
837 |
|
309 |
mmeineke |
377 |
// write out header and node 0's coordinates |
310 |
tim |
837 |
|
311 |
mmeineke |
377 |
if( worldRank == 0 ){ |
312 |
gezelter |
916 |
|
313 |
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// Node 0 needs a list of the magic potatoes for each processor; |
314 |
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315 |
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nProc = mpiSim->getNumberProcessors(); |
316 |
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potatoes = new int[nProc]; |
317 |
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318 |
tim |
934 |
//write out the comment lines |
319 |
gezelter |
916 |
for (i = 0; i < nProc; i++) |
320 |
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potatoes[i] = 0; |
321 |
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|
322 |
tim |
934 |
for(k = 0; k < outFile.size(); k++){ |
323 |
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*outFile[k] << mpiSim->getTotAtoms() << "\n"; |
324 |
tim |
837 |
|
325 |
tim |
934 |
*outFile[k] << currentTime << ";\t" |
326 |
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<< entry_plug->Hmat[0][0] << "\t" |
327 |
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<< entry_plug->Hmat[1][0] << "\t" |
328 |
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<< entry_plug->Hmat[2][0] << ";\t" |
329 |
tim |
837 |
|
330 |
tim |
934 |
<< entry_plug->Hmat[0][1] << "\t" |
331 |
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<< entry_plug->Hmat[1][1] << "\t" |
332 |
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<< entry_plug->Hmat[2][1] << ";\t" |
333 |
tim |
837 |
|
334 |
tim |
934 |
<< entry_plug->Hmat[0][2] << "\t" |
335 |
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<< entry_plug->Hmat[1][2] << "\t" |
336 |
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<< entry_plug->Hmat[2][2] << ";"; |
337 |
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338 |
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*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
339 |
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} |
340 |
tim |
837 |
|
341 |
tim |
929 |
currentIndex = 0; |
342 |
tim |
934 |
|
343 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
344 |
chuckv |
913 |
|
345 |
gezelter |
417 |
// Get the Node number which has this atom; |
346 |
chuckv |
913 |
|
347 |
tim |
837 |
which_node = AtomToProcMap[i]; |
348 |
chuckv |
913 |
|
349 |
gezelter |
907 |
if (which_node != 0) { |
350 |
gezelter |
916 |
|
351 |
|
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if (potatoes[which_node] + 3 >= MAXTAG) { |
352 |
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// The potato was going to exceed the maximum value, |
353 |
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// so wrap this processor potato back to 0: |
354 |
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355 |
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potatoes[which_node] = 0; |
356 |
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MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); |
357 |
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358 |
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} |
359 |
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|
360 |
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myPotato = potatoes[which_node]; |
361 |
gezelter |
907 |
|
362 |
gezelter |
910 |
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
363 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
364 |
gezelter |
907 |
|
365 |
tim |
920 |
atomTypeString = MPIatomTypeString; |
366 |
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|
367 |
gezelter |
916 |
myPotato++; |
368 |
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|
369 |
gezelter |
907 |
MPI_Recv(&isDirectional, 1, MPI_INT, which_node, |
370 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
371 |
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|
372 |
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myPotato++; |
373 |
gezelter |
907 |
|
374 |
gezelter |
916 |
if (isDirectional) { |
375 |
|
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MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node, |
376 |
|
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myPotato, MPI_COMM_WORLD, &istatus); |
377 |
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} else { |
378 |
|
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MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node, |
379 |
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myPotato, MPI_COMM_WORLD, &istatus); |
380 |
gezelter |
907 |
} |
381 |
gezelter |
916 |
|
382 |
|
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myPotato++; |
383 |
|
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potatoes[which_node] = myPotato; |
384 |
gezelter |
907 |
|
385 |
|
|
} else { |
386 |
|
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|
387 |
tim |
934 |
haveError = 0; |
388 |
|
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which_atom = i; |
389 |
gezelter |
916 |
|
390 |
tim |
929 |
local_index = indexArray[currentIndex].first; |
391 |
|
|
|
392 |
|
|
if (which_atom == indexArray[currentIndex].second) { |
393 |
gezelter |
916 |
|
394 |
gezelter |
907 |
atomTypeString = atoms[local_index]->getType(); |
395 |
|
|
|
396 |
tim |
934 |
atoms[local_index]->getPos(pos); |
397 |
|
|
atoms[local_index]->getVel(vel); |
398 |
mmeineke |
670 |
|
399 |
gezelter |
916 |
atomData6[0] = pos[0]; |
400 |
|
|
atomData6[1] = pos[1]; |
401 |
|
|
atomData6[2] = pos[2]; |
402 |
tim |
837 |
|
403 |
gezelter |
916 |
atomData6[3] = vel[0]; |
404 |
|
|
atomData6[4] = vel[1]; |
405 |
|
|
atomData6[5] = vel[2]; |
406 |
gezelter |
907 |
|
407 |
|
|
isDirectional = 0; |
408 |
|
|
|
409 |
chuckv |
436 |
if( atoms[local_index]->isDirectional() ){ |
410 |
tim |
837 |
|
411 |
gezelter |
907 |
isDirectional = 1; |
412 |
|
|
|
413 |
chuckv |
436 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
414 |
|
|
dAtom->getQ( q ); |
415 |
gezelter |
916 |
|
416 |
|
|
for (int j = 0; j < 6 ; j++) |
417 |
|
|
atomData13[j] = atomData6[j]; |
418 |
gezelter |
907 |
|
419 |
gezelter |
916 |
atomData13[6] = q[0]; |
420 |
|
|
atomData13[7] = q[1]; |
421 |
|
|
atomData13[8] = q[2]; |
422 |
|
|
atomData13[9] = q[3]; |
423 |
|
|
|
424 |
|
|
atomData13[10] = dAtom->getJx(); |
425 |
|
|
atomData13[11] = dAtom->getJy(); |
426 |
|
|
atomData13[12] = dAtom->getJz(); |
427 |
gezelter |
907 |
} |
428 |
gezelter |
916 |
|
429 |
gezelter |
907 |
} else { |
430 |
tim |
934 |
sprintf(painCave.errMsg, |
431 |
|
|
"Atom %d not found on processor %d\n", |
432 |
|
|
i, worldRank ); |
433 |
|
|
haveError= 1; |
434 |
|
|
simError(); |
435 |
|
|
} |
436 |
gezelter |
916 |
|
437 |
tim |
934 |
if(haveError) DieDieDie(); |
438 |
gezelter |
916 |
|
439 |
tim |
929 |
currentIndex ++; |
440 |
tim |
926 |
} |
441 |
|
|
// If we've survived to here, format the line: |
442 |
|
|
|
443 |
|
|
if (!isDirectional) { |
444 |
|
|
|
445 |
tim |
934 |
sprintf( writeLine, |
446 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
447 |
|
|
atomTypeString, |
448 |
|
|
atomData6[0], |
449 |
|
|
atomData6[1], |
450 |
|
|
atomData6[2], |
451 |
|
|
atomData6[3], |
452 |
|
|
atomData6[4], |
453 |
|
|
atomData6[5]); |
454 |
tim |
929 |
|
455 |
tim |
934 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
456 |
tim |
926 |
|
457 |
|
|
} else { |
458 |
|
|
|
459 |
tim |
934 |
sprintf( writeLine, |
460 |
|
|
"%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", |
461 |
|
|
atomTypeString, |
462 |
|
|
atomData13[0], |
463 |
|
|
atomData13[1], |
464 |
|
|
atomData13[2], |
465 |
|
|
atomData13[3], |
466 |
|
|
atomData13[4], |
467 |
|
|
atomData13[5], |
468 |
|
|
atomData13[6], |
469 |
|
|
atomData13[7], |
470 |
|
|
atomData13[8], |
471 |
|
|
atomData13[9], |
472 |
|
|
atomData13[10], |
473 |
|
|
atomData13[11], |
474 |
|
|
atomData13[12]); |
475 |
gezelter |
907 |
|
476 |
|
|
} |
477 |
tim |
926 |
|
478 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
479 |
|
|
*outFile[k] << writeLine; |
480 |
mmeineke |
377 |
} |
481 |
tim |
926 |
|
482 |
tim |
934 |
for(k = 0; k < outFile.size(); k++) |
483 |
|
|
outFile[k]->flush(); |
484 |
|
|
|
485 |
gezelter |
907 |
sprintf( checkPointMsg, |
486 |
|
|
"Sucessfully took a dump.\n"); |
487 |
tim |
934 |
|
488 |
gezelter |
907 |
MPIcheckPoint(); |
489 |
tim |
934 |
|
490 |
tim |
919 |
delete[] potatoes; |
491 |
tim |
934 |
|
492 |
gezelter |
415 |
} else { |
493 |
tim |
837 |
|
494 |
gezelter |
907 |
// worldRank != 0, so I'm a remote node. |
495 |
gezelter |
916 |
|
496 |
|
|
// Set my magic potato to 0: |
497 |
|
|
|
498 |
|
|
myPotato = 0; |
499 |
tim |
929 |
currentIndex = 0; |
500 |
gezelter |
907 |
|
501 |
|
|
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
502 |
|
|
|
503 |
|
|
// Am I the node which has this atom? |
504 |
|
|
|
505 |
|
|
if (AtomToProcMap[i] == worldRank) { |
506 |
tim |
837 |
|
507 |
gezelter |
916 |
if (myPotato + 3 >= MAXTAG) { |
508 |
|
|
|
509 |
|
|
// The potato was going to exceed the maximum value, |
510 |
|
|
// so wrap this processor potato back to 0 (and block until |
511 |
|
|
// node 0 says we can go: |
512 |
|
|
|
513 |
|
|
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); |
514 |
|
|
|
515 |
|
|
} |
516 |
tim |
919 |
which_atom = i; |
517 |
tim |
929 |
local_index = indexArray[currentIndex].first; |
518 |
tim |
920 |
|
519 |
tim |
929 |
if (which_atom == indexArray[currentIndex].second) { |
520 |
gezelter |
907 |
|
521 |
|
|
atomTypeString = atoms[local_index]->getType(); |
522 |
tim |
837 |
|
523 |
tim |
934 |
atoms[local_index]->getPos(pos); |
524 |
|
|
atoms[local_index]->getVel(vel); |
525 |
tim |
837 |
|
526 |
gezelter |
916 |
atomData6[0] = pos[0]; |
527 |
|
|
atomData6[1] = pos[1]; |
528 |
|
|
atomData6[2] = pos[2]; |
529 |
tim |
837 |
|
530 |
gezelter |
916 |
atomData6[3] = vel[0]; |
531 |
|
|
atomData6[4] = vel[1]; |
532 |
|
|
atomData6[5] = vel[2]; |
533 |
gezelter |
907 |
|
534 |
|
|
isDirectional = 0; |
535 |
tim |
837 |
|
536 |
gezelter |
907 |
if( atoms[local_index]->isDirectional() ){ |
537 |
mmeineke |
377 |
|
538 |
gezelter |
907 |
isDirectional = 1; |
539 |
|
|
|
540 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
541 |
|
|
dAtom->getQ( q ); |
542 |
|
|
|
543 |
gezelter |
916 |
for (int j = 0; j < 6 ; j++) |
544 |
|
|
atomData13[j] = atomData6[j]; |
545 |
|
|
|
546 |
|
|
atomData13[6] = q[0]; |
547 |
|
|
atomData13[7] = q[1]; |
548 |
|
|
atomData13[8] = q[2]; |
549 |
|
|
atomData13[9] = q[3]; |
550 |
tim |
934 |
|
551 |
gezelter |
916 |
atomData13[10] = dAtom->getJx(); |
552 |
|
|
atomData13[11] = dAtom->getJy(); |
553 |
|
|
atomData13[12] = dAtom->getJz(); |
554 |
gezelter |
907 |
} |
555 |
tim |
837 |
|
556 |
gezelter |
907 |
} else { |
557 |
tim |
934 |
sprintf(painCave.errMsg, |
558 |
|
|
"Atom %d not found on processor %d\n", |
559 |
|
|
i, worldRank ); |
560 |
|
|
haveError= 1; |
561 |
|
|
simError(); |
562 |
|
|
} |
563 |
tim |
837 |
|
564 |
gezelter |
916 |
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
565 |
tim |
837 |
|
566 |
gezelter |
916 |
// null terminate the string before sending (just in case): |
567 |
|
|
MPIatomTypeString[MINIBUFFERSIZE-1] = '\0'; |
568 |
tim |
837 |
|
569 |
gezelter |
910 |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
570 |
tim |
934 |
myPotato, MPI_COMM_WORLD); |
571 |
gezelter |
907 |
|
572 |
gezelter |
916 |
myPotato++; |
573 |
|
|
|
574 |
gezelter |
907 |
MPI_Send(&isDirectional, 1, MPI_INT, 0, |
575 |
tim |
934 |
myPotato, MPI_COMM_WORLD); |
576 |
gezelter |
907 |
|
577 |
gezelter |
916 |
myPotato++; |
578 |
|
|
|
579 |
gezelter |
907 |
if (isDirectional) { |
580 |
|
|
|
581 |
gezelter |
916 |
MPI_Send(atomData13, 13, MPI_DOUBLE, 0, |
582 |
|
|
myPotato, MPI_COMM_WORLD); |
583 |
gezelter |
907 |
|
584 |
gezelter |
916 |
} else { |
585 |
|
|
|
586 |
|
|
MPI_Send(atomData6, 6, MPI_DOUBLE, 0, |
587 |
|
|
myPotato, MPI_COMM_WORLD); |
588 |
gezelter |
907 |
} |
589 |
gezelter |
916 |
|
590 |
tim |
929 |
myPotato++; |
591 |
|
|
currentIndex++; |
592 |
mmeineke |
377 |
} |
593 |
gezelter |
907 |
} |
594 |
mmeineke |
440 |
|
595 |
gezelter |
907 |
sprintf( checkPointMsg, |
596 |
gezelter |
916 |
"Sucessfully took a dump.\n"); |
597 |
gezelter |
907 |
MPIcheckPoint(); |
598 |
|
|
|
599 |
gezelter |
916 |
} |
600 |
gezelter |
907 |
|
601 |
mmeineke |
377 |
#endif // is_mpi |
602 |
|
|
} |
603 |
mmeineke |
440 |
|
604 |
|
|
#ifdef IS_MPI |
605 |
|
|
|
606 |
|
|
// a couple of functions to let us escape the write loop |
607 |
|
|
|
608 |
gezelter |
907 |
void dWrite::DieDieDie( void ){ |
609 |
tim |
837 |
|
610 |
mmeineke |
440 |
MPI_Finalize(); |
611 |
|
|
exit (0); |
612 |
|
|
} |
613 |
|
|
|
614 |
|
|
#endif //is_mpi |