Parallel Computing at ND
 

          Parallel Applications

•  Charmm

Charmm (Chemistry at Harvard Macromolecular Mechanics) is a program that is used widely to model and simulate macromolecular systems. Charmm has been parallelized by using the MPICH library on SGI at ND. This should make it possible to simulate very large molecules on the large numbers of processors.

Performance - The performance of molecular dynamics simulations was done with a benchmark case, MbCO + 3,830 water molecules (total 14,026 atoms), on SGI origin 2000 (medusa)  and 3000 (o3000) at ND-HPCC. See the  benchmark results

•  Gaussian

Gaussian is a package for performing a variety of semiempirical and ab initio molecular orbital calculations

ND-HPCC User Research

Astrophysics

Chemistry and Biochemistry