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.
