Software stack


HPC at DTU is both a facility where students and researchers can run their simulations, but also a laboratory where to develop new software taking advantage of all the possibility of modern High Performance Computing, and to experiment with different solutions. For this reason, an extensive set of software packages, development tools and libraries is available and constantly kept up to date.
The HPC staff takes care of the installation, the management, and the maintenance of the software, with an eye towards reliability and performance.

Here is an incomplete list of the software available

Compilers

Sun Studio

Intel 2013 – 2016

PGI

gcc 4.4.7, 4.7.2 – 6.2.0

open64 4.2.4, 5.0

cuda 5.5, 6.0, 7.0, 7.5, 8.0

Libraries

BLAS

OpenBLAS

Lapack

ATLAS

ScaLAPACK

Debuggers

dbx

gdb

Totalview

Performance analysis tools

Intel analyzer

Mathematical software

Matlab

Mathematica

Maple

scilab

Octave

R

Simulation software

Comsol Multiphysics

Ansys

OpenFoam

 

Chemistry/Physical Chemistry/Molecular simulations

Schroedinger/Desmond

NAMD

Gaussian09

VMD

Avogadro