| version 1.1068 | version 1.1069 |
|---|
| |
| #include "ResizeArrayPrimIter.h" | #include "ResizeArrayPrimIter.h" |
| #include "ComputeNonbondedMICKernel.h" | #include "ComputeNonbondedMICKernel.h" |
| #include "Priorities.h" | #include "Priorities.h" |
| | #include "ReductionMgr.h" |
| | |
| #include "Sync.h" | #include "Sync.h" |
| | |
| |
| | |
| Patch::~Patch() { | Patch::~Patch() { |
| delete atomMapper; | delete atomMapper; |
| | delete reduction; |
| } | } |
| | |
| 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); |
| | reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); |
| | |
| // 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"); |
| | // calculate direct nonbonded virial from segregated forces and aggregate forces |
| | const Vector center = lattice.unscale( PatchMap::Object()->center(patchID) ); |
| | #ifdef REMOVE_PROXYDATAMSG_EXTRACOPY |
| | const CompAtom * const __restrict pd = positionPtrBegin; |
| | #else |
| | const CompAtom * const __restrict pd = p.begin(); |
| | #endif |
| | const int n = numAtoms; |
| | int roff = 0; |
| | for ( int j1 = Results::nbond; j1 <= Results::slow; ++j1, roff += REDUCTION_VIRIAL_SLOW_XX - REDUCTION_VIRIAL_NBOND_XX ) { |
| | int j2 = j1 + ( Results::nbond_virial - Results::nbond ); |
| | Force * __restrict f1 = results.f[j1]; |
| | Force * __restrict f2 = results.f[j2]; |
| | BigReal virial_xx = 0.; |
| | BigReal virial_xy = 0.; |
| | BigReal virial_xz = 0.; |
| | BigReal virial_yy = 0.; |
| | BigReal virial_yz = 0.; |
| | BigReal virial_zz = 0.; |
| | #pragma simd reduction(+:virial_xx,virial_xy,virial_xz,virial_yy,virial_yz,virial_zz) |
| | #pragma ivdep |
| | for ( int i=0; i<n; ++i ) { |
| | BigReal p_x = pd[i].position.x - center.x; |
| | BigReal p_y = pd[i].position.y - center.y; |
| | BigReal p_z = pd[i].position.z - center.z; |
| | BigReal f_x = f2[i].x; |
| | BigReal f_y = f2[i].y; |
| | BigReal f_z = f2[i].z; |
| | virial_xx += f_x * p_x; |
| | virial_xy += f_x * p_y; |
| | virial_xz += f_x * p_z; |
| | virial_yy += f_y * p_y; |
| | virial_yz += f_y * p_z; |
| | virial_zz += f_z * p_z; |
| | f1[i].x += f_x; |
| | f1[i].y += f_y; |
| | f1[i].z += f_z; |
| | } |
| | f[j2].resize(0); |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_XX) += virial_xx; |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_XY) += virial_xy; |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_XZ) += virial_xz; |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_YX) += virial_xy; |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_YY) += virial_yy; |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_YZ) += virial_yz; |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_ZX) += virial_xz; |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_ZY) += virial_yz; |
| | reduction->item(roff + REDUCTION_VIRIAL_NBOND_ZZ) += virial_zz; |
| | } |
| | reduction->submit(); |
| | |
| for (int j = 0; j < Results::maxNumForces; ++j ) | for (int j = 0; j < Results::maxNumForces; ++j ) |
| { | { |
| results.f[j] = 0; | results.f[j] = 0; |