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