|
http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html
|
|
New (begun 1993) computational chemistry package designed specifically for large-scale calculations on MPPs.
|
|
NPAC collaborating with Pacific Northwest National Laboratory (PNNL) , which leads the development.
|
|
Includes many comp. chem. methods: molecular dynamics, ab initio self-consistent field (SCF) and correlated methods.
|
|
Implemented in Fortran77 & C using a distributed-data approach. All data larger than O(N) is distributed.
|
Based on Global Array Toolkit -- provides programmer with one-sided shared-memory programming model regardless of underlying platform
-
Portable: Implementations for distributed memory, shared memory, distributed clusters of SMP nodes, NOWs, I-WAY
-
Exposes NUMA nature common to all platforms to programmer -- efficient portable algorithms consider or use NUMA
-
Designed for straightforward migration to HPF
|
