DIRAC

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Description

The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.A.M. Dirac, the father of relativistic electronic structure theory.

Availability

Available versions:

  • DIRAC16 (December 2016) - OpenMPI version compiled with Intel CDK 17 (including MKL)

License

Warning.gif WARNING: If you want to be able to use DIRAC in MetaCentrum, you have to read and accept it's license agreement. Please note that academic license of DIRAC prohibits some behaviour, such as commercial computations.

Read and accept DIRAC's license agreement here!

After reading and accepting the license for the first time, you will be able to review it's contents anytime by looking at /software/dirac/16/license.txt

Usage

First, prepare environment using

module load dirac-16

Now you can run DIRAC by invoking the wrapper script pam-dirac, i. e. to print help:

pam-dirac -h

Our installation of DIRAC is compiled with OpenMPI. Because it has been compiled with Intel compilers, it also uses MKL (Math Kernel Library) from Intel. Both OpenMPI and MKL are multithreading-enabled libraries - you should think about limiting the number of concurrent MKL threads by setting the MKL_NUM_THREADS environmental variable. We recommend to read the official documentation thoroughly to get the most performance out of your DIRAC jobs.

Documentation

You can find documentation at the official website: http://diracprogram.org/doc/release-16/.

Program administrator

meta@cesnet.cz

Official website

http://diracprogram.org/doku.php