Computational software installed on CCB clusters, and who supports and manages which software.
Question for Lulu
Can the information at the following wiki page be deleted?
See also
Computational Software List, by cluster
Application | Who/How manages | Scheraga | Hoffmann | Lancaster/Crane | Collum | Widom | Loring | Abruna | ChemIT |
|---|---|---|---|---|---|---|---|---|---|
Gaussian | ChemIT | g09-C.01 | g09-A.02 |
| g09-A.02 |
|
| g09-A.02 | g09-C.01 |
gv | ChemIT |
| gv-508 |
| gv-508 |
|
| gv-508 | gv-508 |
orca | ChemIT |
| orca_3_0_1 | orca_3_0_1 |
|
|
|
| orca_2_9_1 |
gromacs | ChemIT | gromacs-4.5.4 |
|
|
|
|
|
| gromacs-4.6.5 |
Intel Compiler | ChemIT | 11.1 20100414 | 11.1 20100203 |
|
|
|
|
| intel-14 |
Mathematica | ChemIT |
|
|
|
|
| 8.0 |
| 8.0 |
mpich | ChemIT | mpich-1.2.7p1_intel-11.1 | mpich-1.2.7.p1 | mpich-1.2.7.p1 | mpich-1.2.7.p1 |
| mpich-1.2.7p1_intel-10.1 | mpich-1.2.7.p1 | mpich-1.2.7.p1 |
openmpi | ChemIT | openmpi-1.4.3 | openmpi-1.6.5 | openmpi-1.6.5 |
|
|
|
| openmpi-1.6.5_intel_14 |
sbgrid | ChemIT |
|
| yes |
|
|
|
|
|
WebMO | ChemIT |
|
|
| 10.1.002e |
|
|
|
|
CUDA | ChemIT | CUDA5.5 |
|
|
|
|
|
|
|
Quantum Espresso | Group? |
| espresso-4.0.1 |
|
|
|
| espresso-5.0.1 |
|
adf | Group? |
| adf2012.01 |
|
|
|
|
|
|
phonopy | Group |
| phonopy-1.6.1 |
|
|
|
|
|
|
avogadro | Group |
| yes |
|
|
|
|
|
|
xtalopt | Group |
| yes |
|
|
|
|
|
|
VASP | Group |
| VASP.5.3/vasp.5.lib |
|
|
|
|
|
|
Gamess | Group | gamess2009 | yes |
|
|
|
|
|
|
bomb | Group |
| bomb27 |
|
|
|
|
|
|
boss | Group |
| boss48 |
|
|
|
|
|
|
mcpro | Group |
| mcpro21 |
|
|
|
|
|
|
xcrysden | Group |
| xcrysden-1.5.53 |
|
|
|
|
|
|
mpiexec | Group |
| mpiexec-0.83 |
|
|
|
|
|
|
yaehmop | Group |
| yes |
|
|
|
|
|
|
LAMMPS | Group |
| yes |
|
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|
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amber | Group | amber10 |
|
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OpenMM | Group | OpenMM4.0 |
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shiftx2 | Group | shiftx2-v107 |
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sparta+ | Group | SPARTA+_v2.60 |
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mopac | Group | MOPAC2012 |
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