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  NAMD – Scalable Molecular Dynamics -> more…
  Matlab (with Signal Processing Toolbox, Curve fitting toolbox, Statistics Toolbox, Image Processing Toolbox )
  GROMACS ->more…
  Intel C++ Compiler
  MatlabR2016

Available on nodes :

OS

• CentOS release 6.6 (Final), x86_64

SLURM

• slurm 15.08.2

ICC

• intel64

GCC

• gcc4.8.1
• gcc4.9.3
• gcc5.3.0
• gcc8.1.0

CUDA

• cuda5.5
• cuda7.5

python

• python/2.7.11
• python/3.5.1
• python/3.8.2
• python/3.8.2_v2

openMPI

• openmpi-1.8.8
• openmpi-2.0.1
• openmpi-2.1.1
• openmpi-2.1.5
• openmpi-3.0.0
• openmpi-3.1.4

other

• cmake-3.12.1
• glibc2.16.0
• gaussian09