Excerpt |
---|
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 |
|
|
|
|
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 | ||||||||
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 |
|
|
|
|
|
| ||||||||
amber | Group | amber10 |
|
|
|
|
|
|
| ||||||||
OpenMM | Group | OpenMM4.0 |
|
|
|
|
|
|
| ||||||||
shiftx2 | Group | shiftx2-v107 |
|
|
|
|
|
|
| ||||||||
sparta+ |
| Group | SPARTA+_v2.60 |
|
|
|
|
|
|
| |||||||
mopac | Group | MOPAC2012 |
|
|
|
|
|
|
|