To install SDA, first unpack and decompress the distribution package:

In the root directory of the distribution package (sda_flex/) the following directories and files can be found:

The directories lib/, bin/ are empty after the download.
We do not provide default executables for SDA 7.

To compile the SDA executable (sda_flex), the library (libsda.so) and the tools go to the src/ directory

Edit the Makefile and adapt these parameters to your needs:

• variable CC : compiler executable, default is "gfortran" but compilation has been tested with Intel and (partly) with Portland and XLF compilers
• variable debug : default is "no", it activates optimisation and switches off debugging information; "yes" sets debugging option on and deactivates optimisation (use only for development).
• variable OpenMP : activates OpenMP, default is "yes". By default, all available CPUs are used. If you want, e.g., to limit runs to 4 CPUs, enter export OMP_NUM_THREADS=4 in the console, before running sda_flex

Next, clean the object files (recommended):

• make clean : delete all object files in src/ and executables ( in lib/ and bin/ ).
• make clean_mod : only delete object files in src/, directories with the executables are not modified.

Compile and install to bin/ or bin_arch2/:

• make, or synonymously, make all : compile the library in lib/ and all executables ( sda_flex and tools)
• alternative options : make lib_sda, make sda_flex, make tool, make auxi, make test_module

Known issues for compilation:

• According to user reports, compilation on MacOS requires the following linker settings (please modify the src/Makefile accordingly): LDFLAG=-Xlinker -rpath -Xlinker '$${ORIGIN}/../lib/' , basically remove -Xlinker --enable-new-dtags

A separate C++ program for clustering is provided with the software release.
We provide this executable in sda_flex/auxi/clust, to compile this call make clust in the src directory. and the documentation at sda_flex/auxi/clustering/doc

We have recently implemented some regression tests. To execute them, go to examples/run_tests/ and run:

• ./run_tests.sh

This executable reads complete sda input files (always sda_energy calculations) and compares the results of forces and energies calculations by all implemented methods. An error is generated if some differences between the methods are found.
Optionaly it is possible to activate valgrind (a memory check tool) in run_tests.sh, for testing the correct initialisation / destruction of objects (applicable mainly with gfortran, and if OpenMP is activated a single error is reported).

Note than all grids and effective charges of the examples are needed and should be already present in the data_grid/ directory. You need to run at least once the shell script present in the prepare_ecm_grids/ directories

• The page you are reading is part of the main documentation in sda_flex/doc/doc_sda7/doc.html or on our webserver at http://www.mcm.h-its.org/sda7.
• The technical documentation of the code and implementation details need to be generated from the root directory sda_flex/ with the doxygen program doxygen Doxyfile_sdaflex
  It is then accessible from sda_flex/doc/html/index.html