Software

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The following software packages are available:

Example run with 2 GPU's and 12 CPU's:

module load namd-2.14
namd2 +p12 +idlepoll +devices 0,1 namd.inp > namd.log

Matlab on Gibbs (will be available soon in other clusters)
Gaussian 03 on Avogadro, Gibbs
Gaussian 09 on Avogadro, Gibbs
Gaussian 16 on Gibbs
ADF on Avogadro, Gibbs, Dalton, Curie (GPU-accelerated)
LAMMPS on Curie (GPU-Accelerated)
Gromacs on Avogadro, Gibbs, Curie (GPU-accelerated)
DL_POLY
Amber on Avogadro, Gibbs
Comsol on Avogadro, Gibbs (soon will be available on Curie with GPU acceleration)
Quantum Espresso on Dalton
Gamess on Avogadro, Gibbs (soon will be available in all the clusters)
Orca on Avogadro, Gibbs
Gauss View 6 (x86-64 Linux): an iso image of the DVD is available at /local/share/g16/gaussview6.iso in the Avogadro cluster. It can be downloaded and installed in a local PC. Gauss View requires Guassian 16 installed. If it is not just present, download the whole /local/share/g16 directory, which also contains the pre-compiled Gaussian 16 program.