| version 1.1069 | version 1.1070 |
|---|
| |
| | |
| Patch::~Patch() { | Patch::~Patch() { |
| delete atomMapper; | delete atomMapper; |
| | #ifndef NAMD_CUDA |
| delete reduction; | delete reduction; |
| | #endif |
| } | } |
| | |
| Patch::Patch(PatchID pd) : | Patch::Patch(PatchID pd) : |
| |
| | |
| lattice = Node::Object()->simParameters->lattice; | lattice = Node::Object()->simParameters->lattice; |
| atomMapper = new AtomMapper(pd); | atomMapper = new AtomMapper(pd); |
| | #ifndef NAMD_CUDA |
| reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); | reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); |
| | #endif |
| | |
| // DMK | // DMK |
| #if defined(NAMD_MIC) | #if defined(NAMD_MIC) |
| |
| void Patch::forceBoxClosed(void) | void Patch::forceBoxClosed(void) |
| { | { |
| DebugM(4, "patchID("<<patchID<<") forceBoxClosed! call\n"); | DebugM(4, "patchID("<<patchID<<") forceBoxClosed! call\n"); |
| | #ifndef NAMD_CUDA |
| // calculate direct nonbonded virial from segregated forces and aggregate forces | // calculate direct nonbonded virial from segregated forces and aggregate forces |
| const Vector center = lattice.unscale( PatchMap::Object()->center(patchID) ); | const Vector center = lattice.unscale( PatchMap::Object()->center(patchID) ); |
| #ifdef REMOVE_PROXYDATAMSG_EXTRACOPY | #ifdef REMOVE_PROXYDATAMSG_EXTRACOPY |
| |
| reduction->item(roff + REDUCTION_VIRIAL_NBOND_ZZ) += virial_zz; | reduction->item(roff + REDUCTION_VIRIAL_NBOND_ZZ) += virial_zz; |
| } | } |
| reduction->submit(); | reduction->submit(); |
| | #endif |
| | |
| for (int j = 0; j < Results::maxNumForces; ++j ) | for (int j = 0; j < Results::maxNumForces; ++j ) |
| { | { |