OpenAtom is a highly scalable and portable parallel application for molecular
dynamics simulations at the quantum level. It implements the Car-Parrinello
ab-initio Molecular Dynamics (CPAIMD) method. OpenAtom is written using
the Charm++ parallel programming
framework. It runs on a variety of architectures like PowerPC, Opteron and
OpenAtom has shown efficient scaling upto 20,480 processors of Blue Gene/L, 8,192
processors of Blue Gene/P and 4,096 processors of Cray XT3. It runs well on various
teragrid systems like NCSA's Cobalt (SGI Altix) and Abe (Dell), TACC's Lonestar (Dell)
and Ranger (Opteron), CSE's Turing (Apple) and others. Performance on various supercomputers
for several science systems can be found here.
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