| ชื่อเรื่อง | : | High Performance MP2 for Condensed Phase Simualations |
| นักวิจัย | : | Reyes, Ruyman , Bethune, Iain |
| คำค้น | : | CP2K , MP2 , OpenMP , FFT , PRACE |
| หน่วยงาน | : | Edinburgh Research Archive, United Kingdom |
| ผู้ร่วมงาน | : | EU FP7 |
| ปีพิมพ์ | : | 2556 |
| อ้างอิง | : | Reyes R and Bethune I, High Performance MP2 for Condensed Phase Simulations, PRACE White Paper (2013) , http://hdl.handle.net/1842/6584 |
| ที่มา | : | - |
| ความเชี่ยวชาญ | : | - |
| ความสัมพันธ์ | : | - |
| ขอบเขตของเนื้อหา | : | - |
| บทคัดย่อ/คำอธิบาย | : | This report describes the results of a PRACE Preparatory Access Type C project to optimise the implementation of Møller-Plesset second order perturbation theory (MP2) in CP2K, to allow it to be used efficiently on the PRACE Research Infrastructure. The work consisted of three stages: firstly serial optimisation of several key computational kernels; secondly, OpenMP implementation of parallel 3D Fourier Transform to support mixedmode MPI/OpenMP use of CP2K; and thirdly - benchmarking the performance gains achieved by new code on HERMIT for a test case representative of proposed production simulations. Consistent speedups of 8% were achieved in the integration kernel routines as a result of the serial optimisation. When using 8 OpenMP threads per MPI process, speedups of up to 10x for the 3D FFT were achieved, and for some combinations of MPI processes and OpenMP threads, overall speedups of 66% for the whole code were measured. As a result of this work, a proposal for full PRACE Project Access has been submitted. |
| บรรณานุกรม | : |
Reyes, Ruyman , Bethune, Iain . (2556). High Performance MP2 for Condensed Phase Simualations.
กรุงเทพมหานคร : Edinburgh Research Archive, United Kingdom . Reyes, Ruyman , Bethune, Iain . 2556. "High Performance MP2 for Condensed Phase Simualations".
กรุงเทพมหานคร : Edinburgh Research Archive, United Kingdom . Reyes, Ruyman , Bethune, Iain . "High Performance MP2 for Condensed Phase Simualations."
กรุงเทพมหานคร : Edinburgh Research Archive, United Kingdom , 2556. Print. Reyes, Ruyman , Bethune, Iain . High Performance MP2 for Condensed Phase Simualations. กรุงเทพมหานคร : Edinburgh Research Archive, United Kingdom ; 2556.
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