... | @@ -5,3 +5,14 @@ Categories: [application](/categories/application), [open-source](/categories/op |
... | @@ -5,3 +5,14 @@ Categories: [application](/categories/application), [open-source](/categories/op |
|
|
|
|
|
|
|
|
|
Chemistry; NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.
|
|
Chemistry; NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.
|
|
|
|
|
|
|
|
|
|
|
|
From a talk in the KNL workshop at ISC2017, the following characteristics of NWChem were highlighted:
|
|
|
|
|
|
|
|
* Heavy on FFT & DGEMM (tall and skinny matrices)
|
|
|
|
* Strong scaling is Key
|
|
|
|
* Difficult 3D FFT that scales to 2K nodes
|
|
|
|
* 3D FFT: 1D FFT + rotate cube + 1D FFT + rotate cube + 1D FFT
|
|
|
|
* Asynchronous MPI (overlap comp, comm) + threading for 1D FFTs
|
|
|
|
* MKL deem perf or Tall and Skinny matrix is bad, they do threading themselves and use single threaded MKL dgemm
|
|
|
|
* One MPI per node and then OpenMP |