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doku:gromacs [2023/06/14 11:31] – variants msiegel | doku:gromacs [2023/11/23 11:51] – msiegel | ||
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benchmark various scenarios: | benchmark various scenarios: | ||
- | - a VSC users test case (50,897 atoms) | ||
- R-143a in hexane (20,248 atoms) with very high output rate | - R-143a in hexane (20,248 atoms) with very high output rate | ||
- a short RNA piece with explicit water (31,889 atoms) | - a short RNA piece with explicit water (31,889 atoms) | ||
- a protein inside a membrane surrounded by explicit water (80,289 atoms) | - a protein inside a membrane surrounded by explicit water (80,289 atoms) | ||
+ | - a VSC users test case (50,897 atoms) | ||
- a protein in explicit water (170,320 atoms) | - a protein in explicit water (170,320 atoms) | ||
- a protein membrane channel with explicit water (615,924 atoms) | - a protein membrane channel with explicit water (615,924 atoms) | ||
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} | } | ||
</ | </ | ||
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+ | ===== Links ===== | ||
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+ | The benchmarks are based on three articles of NHR@FAU, featuring in | ||
+ | depth analysis on GROMACS Performance on various GPU systems, multi | ||
+ | GPU setups and comparison with CPU: | ||
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+ | https:// | ||
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+ | https:// | ||
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+ | https:// | ||
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