Usage Experience with DL_POLY and OpenCL on PRACE Prototypes
| Main Author: | Agnieszka Kwiecień |
|---|---|
| Other Authors: | Mariusz Uchroński, Marcin Gębarowski, Justyna Kozłowska |
| Format: | info publication-workingpaper Journal |
| Terbitan: |
, 2004
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/825515 |
Daftar Isi:
- The prototypes evaluated within PRACE-2IP project provide a number of different computing hardware, including general purpose Graphics Processing Units (GPUs) and accelerators like Intel Xeon Phi. In this work we evaluated the performance and energy consumption of two prototypes when used for a real case simulation. Due to the heterogeneity of the prototypes we decided to use the DL_POLY molecular simulation package and its OpenCL port for the tests. The DL_POLY OpenCL port implements one of the methods – the Constraints Shake (CS) component. SHAKE is a two stage algorithm based on the leapfrog Verlet integration scheme. We used four test cases for the evaluation, one from the DL_POLY application test-suite – H2O, and three real cases, provided by a user. We show the performance results and discuss the usage experience with prototypes in a context of ease of use, porting effort required, and energy consumption.