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 |
| VASP5.2 |
|
|
|
|
|
| |
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 |
|
|
|
|
|
|
|