Macs in Chemistry

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Amsterdam Density Functional (ADF) Quantum Chemistry

Last week Scientific Computing and Modelling (SCM) made available the first release of the ADF Quantum Chemistry package for Intel Macs.
The Intel Mac release of ADF represents a new milestone in ease of use. Although ADF has been capable of running in parallel for as long as anyone can remember, until now this has involved installing extra software (eg.PVM) and careful configuration of one's run time environment. The Intel Mac release of
ADF2006.01 has been linked with OpenMPI, and configures itself automatically at run time, so when you run it on a 4 processor Mac Pro, it will run on all 4 cores in parallel. No need to install additional libraries, or configure your environment.
There is also a benchmark comparison on
MacResearch comparing various hardware configurations, needless to say the new Intel Macs look great.

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