| version 1.1047 | version 1.1048 |
|---|
| |
| ap->f = ap->r->f[Results::normal]; | ap->f = ap->r->f[Results::normal]; |
| } | } |
| | |
| | BigReal reductionData[T::reductionDataSize]; |
| | int tupleCount = 0; |
| | int numAtomTypes = T::pressureProfileAtomTypes; |
| | int numAtomTypePairs = numAtomTypes*numAtomTypes; |
| | |
| | if ( ! Node::Object()->simParameters->commOnly ) { |
| if ( doLoadTuples ) { | if ( doLoadTuples ) { |
| loadTuples(); | loadTuples(); |
| doLoadTuples = false; | doLoadTuples = false; |
| } | } |
| | |
| BigReal reductionData[T::reductionDataSize]; | |
| for ( int i = 0; i < T::reductionDataSize; ++i ) reductionData[i] = 0; | for ( int i = 0; i < T::reductionDataSize; ++i ) reductionData[i] = 0; |
| int tupleCount = 0; | |
| int numAtomTypes = T::pressureProfileAtomTypes; | |
| int numAtomTypePairs = numAtomTypes*numAtomTypes; | |
| if (pressureProfileData) { | if (pressureProfileData) { |
| memset(pressureProfileData, 0, 3*pressureProfileSlabs*numAtomTypePairs*sizeof(BigReal)); | memset(pressureProfileData, 0, 3*pressureProfileSlabs*numAtomTypePairs*sizeof(BigReal)); |
| // Silly variable hiding of the previous iterator | // Silly variable hiding of the previous iterator |
| |
| } | } |
| // take triplet and pass with tuple info to force eval | // take triplet and pass with tuple info to force eval |
| UniqueSetIter<T> al(tupleList); | UniqueSetIter<T> al(tupleList); |
| if ( Node::Object()->simParameters->commOnly ) { | |
| #ifdef NETWORK_PROGRESS | |
| CkNetworkProgress(); | |
| #endif | |
| for (al = al.begin(); al != al.end(); al++ ) { | |
| tupleCount += 1; | |
| } | |
| } else { | |
| for (al = al.begin(); al != al.end(); al++ ) { | for (al = al.begin(); al != al.end(); al++ ) { |
| al->computeForce(reductionData, pressureProfileData); | al->computeForce(reductionData, pressureProfileData); |
| tupleCount += 1; | tupleCount += 1; |