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Title: A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems

Abstract

We 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.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1567517
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Conference: International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems, Denver, Colorado, 2017.
Country of Publication:
United States
Language:
English
Subject:
DFT; Materials science; Eigensolver; GPU computing; CUDA Fortran

Citation Formats

Romero, Joshua, Phillips, Everett, Ruetsch, Gregory, Fatica, Massimiliano, Spiga, Filippo, and Giannozzi, Paolo. A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems. United States: N. p., 2017. Web. doi:10.1007/978-3-319-72971-8_4.
Romero, Joshua, Phillips, Everett, Ruetsch, Gregory, Fatica, Massimiliano, Spiga, Filippo, & Giannozzi, Paolo. A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems. United States. doi:10.1007/978-3-319-72971-8_4.
Romero, Joshua, Phillips, Everett, Ruetsch, Gregory, Fatica, Massimiliano, Spiga, Filippo, and Giannozzi, Paolo. Sat . "A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems". United States. doi:10.1007/978-3-319-72971-8_4.
@article{osti_1567517,
title = {A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems},
author = {Romero, Joshua and Phillips, Everett and Ruetsch, Gregory and Fatica, Massimiliano and Spiga, Filippo and Giannozzi, Paolo},
abstractNote = {We 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.},
doi = {10.1007/978-3-319-72971-8_4},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {12}
}

Conference:
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Works referenced in this record:

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