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.
|The Ni-phthalocyanine complex used as a test case.|
The white paper is available upon request.
In 2009, a second series of scaling tests was performed by HP on a geometry optimization step of a zeolite cluster model with tetrapropylammonium. Again, excellent scaling was demonstrated up to 128 CPUs. A large amount of memory per core and Infiniband interconnect is recommended for optimum performance.
For more recent parallel scaling results, have a look at our high performance computer center application page.
speed, parallelism, scalingKey conceptsADF