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http://www.npac.syr.edu/users/bernhold/comp_chem
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Use of modeling in chemistry has exploded
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in recent years, driving the push for larger
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and more accurate calculations to simulate
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"real world" chemical phenomena.
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Chemistry applications range in cost from N2 to N4, N6, and higher (N proportional to the size of the molecule). Can be both CPU- and memory-intensive.
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Interested both in legacy and "HPCC-designed" applications
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Existing codes are often quite large (100,000+ lines) and embody perhaps decades of effort -- not rewritten lightly!
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Many legacy codes can be retrofitted with simple parallel algorithms that allow reasonable efficiency for small-scale parallelism on local resources (including NOWs).
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Large-scale calculations require parallel computing using a distributed-data model. Naive parallel algorithms are generally insufficient. Requires codes constructed from scratch.
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