Hewlett-Packard (HP), in collaboration with SCM, has run extensive parallel ADF benchmarks up to 128 processes. A Time-Dependent DFT calculation for 30 excitations of a metallophthalocyanine complex (see below) was chosen as a test case.
A range of HP clusters covering different hardware architectures (Itanium2, AMD Opteron, Intel Xeon) and interconnects (Ethernet and Infiniband) were used. The effect of a scratch file system was also studied. The results are summarized in a white paper entitled, Case Study with Amsterdam Density Functional (ADF) Software, published by HP.
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A paper copy of the white paper is also available upon request.
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