A Performance Study of Quantum ESPRESSO's PWscf Code on Multi-Core and GPU Systems
Author/Presenters
Event Type
Workshop
Accelerators
Benchmarks
Compiler Analysis and Optimization
Deep Learning
Effective Application of HPC
Energy
Exascale
GPU
I/O
Parallel Application Frameworks
Parallel Programming Languages, Libraries, Models and Notations
Performance
Simulation
Storage
TimeMonday, November 13th10:30am - 11am
Location704-706
DescriptionWe describe the porting of PWscf (Plane-Wave Self Consistent Field), a key component of the Quantum ESPRESSO open-source suite of codes for materials modeling, to GPU systems using CUDA Fortran. Kernel loop directives (CUF kernels) have been extensively used in order to have a single source code for both CPU and GPU implementations. The results of the GPU version have been carefully validated and the performance of the code on several GPU systems (both x86 and POWER8 based) has been compared with traditional Intel multi-core (CPU only) systems. This current GPU version can reduce the time-to-solution by an average factor of 2-3 running two different input cases widely used as benchmarks on small and large high performance computing systems.
