version 1.1069 | version 1.1070 |
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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 ) |
{ | { |