Software
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The following software packages are available: | The following software packages are available: | ||
| + | * '''NAMD 2.14''' on [[Curie]]: | ||
| + | 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) | * '''Matlab''' on [[Gibbs]] (will be available soon in other clusters) | ||
* '''Gaussian 03''' on [[Avogadro]], [[Gibbs]] | * '''Gaussian 03''' on [[Avogadro]], [[Gibbs]] | ||
* '''Gaussian 09''' on [[Avogadro]], [[Gibbs]] | * '''Gaussian 09''' on [[Avogadro]], [[Gibbs]] | ||
| + | * '''Gaussian 16''' on [[Gibbs]] | ||
* '''ADF''' on [[Avogadro]], [[Gibbs]], [[Dalton]], [[Curie]] (GPU-accelerated) | * '''ADF''' on [[Avogadro]], [[Gibbs]], [[Dalton]], [[Curie]] (GPU-accelerated) | ||
* '''LAMMPS''' on Curie (GPU-Accelerated) | * '''LAMMPS''' on Curie (GPU-Accelerated) | ||
* '''Gromacs''' on [[Avogadro]], [[Gibbs]], [[Curie]] (GPU-accelerated) | * '''Gromacs''' on [[Avogadro]], [[Gibbs]], [[Curie]] (GPU-accelerated) | ||
| − | * '''DL_POLY''' | + | * '''DL_POLY''' |
* '''Amber''' on [[Avogadro]], [[Gibbs]] | * '''Amber''' on [[Avogadro]], [[Gibbs]] | ||
* '''Comsol''' on [[Avogadro]], [[Gibbs]] (soon will be available on [[Curie]] with GPU acceleration) | * '''Comsol''' on [[Avogadro]], [[Gibbs]] (soon will be available on [[Curie]] with GPU acceleration) | ||
| − | * '''Quantum Espresso''' on | + | * '''Quantum Espresso''' on [[Dalton]] |
| − | * '''Gamess''' on [[Avogadro]], [[Gibbs]] | + | * '''Gamess''' on [[Avogadro]], [[Gibbs]] (soon will be available in all the clusters) |
* '''Orca''' on [[Avogadro]], [[Gibbs]] | * '''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. | ||
Latest revision as of 14:41, 7 August 2021
The following software packages are available:
- NAMD 2.14 on Curie:
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.
