CUDA Libraries and MPI+OpenMP+CUDA - Prace Training Portal
CUDA Libraries and MPI+OpenMP+CUDA - Prace Training Portal
CUDA Libraries and MPI+OpenMP+CUDA - Prace Training Portal
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Parallelization levels in PWSCFImages• Only for Nudged Elastic B<strong>and</strong> (NEB) calculationsGPU!K-pointsPlane-wavesLinear algebra &task groupsMulti-threadedkernels• Distribution over k-points (if more than one)• Scalability over k-points (if more than one)• No memory scaling• Distribution of wave-function coefficients• Distribution of real-grid points• Good memory scale, good overall scalability, LB• Iterative diagonalization (fully-parallel or serial)• Smart grouping of 3DFFTs to reduce compulsoryMPI communications• OpenMP h<strong>and</strong>led explicitly or implicitly• Extend the scaling on multi-core machines with“limited” memoryFebruary 10, 2012 PRACE Winter School 201241
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