...
Research group members are still responsible for learning how to use the software, ensuring their own run files are correct, and any associated de-bugging of their files.
Software | Used by which Research groups | Comments |
|---|---|---|
Gaussian | Collum, Hoffmann, Scheraga | Linux and Mac (64-bit).versions are source code which ChemIT must compile using expensive PGI compiler (below). |
Orca | Lancaster (not used by Crane group) | May have been used, but no longer actively maintained, if have it at all: Collum, Hoffmann |
Scheraga?
SBGrid setup | Crane |
|
gromacs | Crane (Lancaster), Lancaster, Scheraga, Widom |
|
Compiler: Intel | Scheraga | Also, Ananth (at CAC cluster) |
Compiler: GCC |
|
|
Compiler: PGI | (Q: Installed on any cluster, or is compilation work done on a dedicated Linux workstation instead?) | Used by ChemIT since required to compile Gaussian. |
YUM |
| (Yellow Dog) Update manager |
Driver: CUDA | Scheraga |
|
Cluster software
Researchers are primarily responsible for installation and configuration of these software applications.
...
Research group members are still responsible for learning how to use the software, ensuring their own run files are correct, and any associated de-bugging of their files.
Software | Research Group | Group lead for this software | Comments |
|---|---|---|---|
gamess | Hoffmann |
| Also, Ananth (at CAC cluster)? |
VASP | Hoffmann |
| Unusual licensing, via Hoffmann |
OpenMPI | Hoffmann |
| See VASP, above. Compilers must match versions? Needs both Fortran and C compilers? |
ADF | Hoffmann |
|
|
Materials Studio | Hoffmann |
|
|
yaehmop | Hoffmann |
|
|
molden | Hoffmann |
|
|
Quantum Expresso | Hoffmann |
| Also, Ananth (at CAC cluster)? |
CUDA coding | Scheraga | Yi He |
|
pppp