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 |
|
|
|
|
|
|
|