TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is focused on efficiency, notably using the resolution of the identity (RI) approximation.
Availability and Restrictions
These versions are currently available (S means serial executables, O means OpenMP executables, and P means parallel MPI executables):
You can use
module spider turbomole to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.
Access for Academic Users
Use of Turbomole for academic purposes requires validation. In order to obtain validation, please contact OSC Help for further instruction.
Publisher/Vendor/Repository and License Type
Usage on Owens and Pitzer
Set-up on OwensTo load the default version of Turbomole module on Owens, use
module load turbomolefor both serial and parallel programs. To select a particular software version, use
module load turbomole/version. For example, use
module load turbomole/7.1to load Turbomole version 7.1 for both serial and parallel programs on Owens.
Using Turbomole on Owens
To execute a turbomole program:
module load turbomole <turbomole command>
Batch Usage on Owens
When you log into owens.osc.edu you are actually logged into a linux box referred to as the login node. To gain access to the mutiple processors in the computing environment, you must submit your job to the batch system for execution. Batch jobs can request mutiple nodes/cores and compute time up to the limits of the OSC systems. Refer to Queues and Reservations and Batch Limit Rules for more info. Batch jobs run on the compute nodes of the system and not on the login node. It is desirable for big problems since more resources can be used.
Interactive Batch Session
For an interactive batch session one can run the following command:
qsub -I -l nodes=1:ppn=28 -l walltime=00:20:00
which requests 28 cores (
-l nodes=1:ppn=28), for a walltime of 20 minutes (
-l walltime=00:20:00). You may adjust the numbers per your need.
Sample batch scripts and input files are available here: