Single-CPU and parallel performance

SCM cooperates with most major hardware vendors to optimize performance of the ADF software for all popular computer platforms. This includes fine-tuning of the code for different compilers and hardware configurations. These efforts include various types of Linux clusters.

Most parts of ADF, including BAND, have been efficiently parallelized for both shared-memory and distributed memory systems, such as multi-core multi-CPU machines or simple Linux clusters. For most standard types of calculation, including NMR, analytical Hessian, and TDDFT calculations, ADF approaches perfect parallel scaling fairly well, even for a significant number of CPU's.

Good parallel scaling up to 64 CPUs for the analytical calculation of frequencies, example for an organic molecule with 45 atoms

SCM together with Hewlett Packard have run a large TDDFT ADF benchmark (a 161-atom Ni-phthalocyanine complex) on a range of clusters covering different hardware architectures (Itanium2, AMD Opteron, Intel Xeon) and interconnects (Ethernet and Infiniband). The effect of a scratch file system was also studied. The results are summarized in a White paper published by HP. A PDF version of the paper is also available from the SCM website.

Links

Installation manual: installation instructions (serial, PVM, MPI, ..)