To get started, click on the link that applies to you under columns "Compiler and Libraries" and "Applications" .
The job scripts with PBS directives are used to submit jobs requesting for Cluster resources.
You are restricted by access policies for resources available to you.
If you can not find your application listed, you may want to install it in your home directory. Follow the instructions
at Guide to Installing Software in Home Directory . And if you are unable to install it, please contact us.
| Important Notes:|
- To get the versions of the software installed in HPCC, use the command "module avail"
- The path of the executable and libraries of the <software> can be obtained using the comamd "module display <software>"
- The default binaries/executable (compiler or software) are available at /usr/bin and /usr/local/bin
- The default libraries are available at /usr/lib, /usr/lib64, /usr/local/lib, /usr/local/lib64
- MPI Versions
- Distributed Memory Frameworks
- Fluid Dynamics
- Molecular Modeling
- NAMD, GROMACS, LAMMPS, CHARMM*, Rosetta, Schrodinger*, Gaussian*, VASP* , PHENIX, openmm Amber*, MCell, SYBYL-X, CPMD
- Visualization Software
|Note that he name of the executable may have been changed in the latest version of Software. You can check the path /usr/local/<software>. For e.g. for GROMACS:|
grompp_mpi pdb2gmx_mpi ....
License is needed to run these applications. Please verify by clicking on the link to each specific
Applications displayed in italics are 'Not fully-supported Software'. The software has been
installed on the cluster and seems to work in the small sample tests that we conducted, but has not been confirmed to fully work for wide variety of tests on the cluster.
you are using large data-file for your jobs, please avoid copying it to the
compute nodes for each job that you run. Otherwise this will increase
the network traffic in the cluster. To know more about this, please contact the admin about how to run
jobs with large data. Also, if your job uses large amount of resources (processors and/or memory), kindly refer to Cluster FAQ and contact us at
- Note that when the cluster is busy i.e. utilization is high, it is normal for your jobs to be in a queue. You may wanna try some of the options changing the PBS parameters but still the jobs may end up in a queue and they will run when the resources are available. Also, note that members get priorities over guests and members with more shares have lower queue time. Please send request to , if you want to be a member or increase your shares.