Quantics OpenMP Improvements Module¶
Purpose of Module¶
This module is related to code developed for 2 SVN revisions targeting OpenMP improvement: v855 and v878 of Quantics (which is available in the E-CAM branch of Quantics).
31 source files are changed in v855 compared to v854, such as openmpmod.f90, quantics.F90, mmomplib.f90 and so on. In v878, OpenMP in database reading/interpolation (dd_db.f90) improved.
To highlight the relevant sourcecode changes we include them here as patch files: patch v855 and patch v878.
Background Information¶
Currently the code developed related to this module within the Quantics software package is available through the CCPForge Qunatics page with the relevant specific changes highlighted above.
Install¶
- Under the
installfolder, once the fortran compile is available, do./install_quantics. - Once the quantics serial version is correctly installed, in the same folder, do
source QUANTICS_client. - Run
compile -O quanticsin order to install the OpenMP version of Quantics.
Testing¶
Several test example are provided for this module and can be found at inputs/. For example the p24+.inp. This test works for Quantics’s ECAM branch Revision v974 . The Quantics README file will help you to install the Quantics code. After creating a folder named p24+ and put p24+.inp in this folder then change its name to input. The test can be done through the following command:
$ quantics.omp -omp np -w -I p24+.inp
Source Code¶
The source code for this module can be found within the Quantics software which can be downloaded via CCPForge. You firstly need to make an account (at CCPForge). The quantics project has a private repository so you also need to be a member of the project to checkout. then type into terminal:
$ svn checkout --username your-user-name https://ccpforge.cse.rl.ac.uk/svn/quantics/gmctdh/quantics/branches/ecam17