void
ddSendrecv(const gmx_domdec_t *dd,
int ddDimensionIndex,
int direction,
gmx::ArrayRef<T> sendBuffer,
gmx::ArrayRef<T> receiveBuffer)
{
ddSendrecv(dd, ddDimensionIndex, direction,
sendBuffer.data(), sendBuffer.size(),
receiveBuffer.data(), receiveBuffer.size());
}
static void dd_collect_vec_gatherv(gmx_domdec_t *dd,
gmx::ArrayRef<const gmx::RVec> lv,
gmx::ArrayRef<gmx::RVec> v)
{
int *recvCounts = nullptr;
int *displacements = nullptr;
if (DDMASTER(dd))
{
get_commbuffer_counts(dd->ma.get(), &recvCounts, &displacements);
}
const int numHomeAtoms = dd->comm->atomRanges.numHomeAtoms();
dd_gatherv(dd, numHomeAtoms*sizeof(rvec), lv.data(), recvCounts, displacements,
DDMASTER(dd) ? dd->ma->rvecBuffer.data() : nullptr);
if (DDMASTER(dd))
{
const AtomDistribution &ma = *dd->ma;
const t_block &cgs_gl = dd->comm->cgs_gl;
int bufferAtom = 0;
for (int rank = 0; rank < dd->nnodes; rank++)
{
const auto &domainGroups = ma.domainGroups[rank];
for (const int &cg : domainGroups.atomGroups)
{
for (int globalAtom = cgs_gl.index[cg]; globalAtom < cgs_gl.index[cg + 1]; globalAtom++)
{
copy_rvec(ma.rvecBuffer[bufferAtom++], v[globalAtom]);
}
}
}
}
}
static void dd_collect_vec_sendrecv(gmx_domdec_t *dd,
gmx::ArrayRef<const gmx::RVec> lv,
gmx::ArrayRef<gmx::RVec> v)
{
if (!DDMASTER(dd))
{
#if GMX_MPI
const int numHomeAtoms = dd->comm->atomRanges.numHomeAtoms();
MPI_Send(const_cast<void *>(static_cast<const void *>(lv.data())), numHomeAtoms*sizeof(rvec), MPI_BYTE,
dd->masterrank, dd->rank, dd->mpi_comm_all);
#endif
}
else
{
AtomDistribution &ma = *dd->ma;
/* Copy the master coordinates to the global array */
const t_block &cgs_gl = dd->comm->cgs_gl;
int rank = dd->masterrank;
int localAtom = 0;
for (const int &i : ma.domainGroups[rank].atomGroups)
{
for (int globalAtom = cgs_gl.index[i]; globalAtom < cgs_gl.index[i + 1]; globalAtom++)
{
copy_rvec(lv[localAtom++], v[globalAtom]);
}
}
for (int rank = 0; rank < dd->nnodes; rank++)
{
if (rank != dd->rank)
{
const auto &domainGroups = ma.domainGroups[rank];
GMX_RELEASE_ASSERT(v.data() != ma.rvecBuffer.data(), "We need different communication and return buffers");
/* When we send/recv instead of scatter/gather, we might need
* to increase the communication buffer size here.
*/
if (static_cast<size_t>(domainGroups.numAtoms) > ma.rvecBuffer.size())
{
ma.rvecBuffer.resize(domainGroups.numAtoms);
}
#if GMX_MPI
MPI_Recv(ma.rvecBuffer.data(), domainGroups.numAtoms*sizeof(rvec), MPI_BYTE, rank,
rank, dd->mpi_comm_all, MPI_STATUS_IGNORE);
#endif
int localAtom = 0;
for (const int &cg : domainGroups.atomGroups)
{
for (int globalAtom = cgs_gl.index[cg]; globalAtom < cgs_gl.index[cg + 1]; globalAtom++)
{
copy_rvec(ma.rvecBuffer[localAtom++], v[globalAtom]);
}
}
}
}
}
}