| 1） 测试案例 我们采取了三管齐下的验证方法： 1.针对合作者收集的～50个病例进行内部测试 专注于主动移植的算法和模型 2.维也纳针对约100个案例进行的验收测试 涵盖更广泛的VASP使用模式 3.37个早期访问组的Beta测试 涵盖更广泛的硬件和环境 2） 2xK80 vs 2xHaswell-EP 512 Si atoms 1282 bands 864000 PWs Algo = Normal You can expect 1.5-6x, highly dependent on system size; better on GPU-heavy workstations. 3） β-rhombohedral boron 105 Boron atoms 216 bands 110592 PWs Algo = Normal 4） 1. Gamma-point for very large unit cells 2. G-space projection for small to medium unit cells 3. Van der Waals density functional (vdF-DF) 4. Random phase approximation (RPA) 5. Active support for [sc]GW[0] 6. NCORE > 1 for highly parallel runs 5） GPU VASP will give you the right answer Extensive testing in Beta and for Vienna’s acceptance GPU VASP will give 2-4x performance on moderate to large systems The bigger the better 6） |
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