Setting up calculations

This instruction assumes that the Toolkit was already installed, and $WSLDA system variable is exported. If not follow instructions from [here](Installing the toolkit).

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Step 1: Creating your project folder

W-SLDA codes execute calculations in specifically prepared folders for this, called project folders. In order to create a new project folder you need to make a copy of the template folder. For example to create new project for static calculations (of name st-mycalcs) execute the command:

cp -r $WSLDA/st-project-template st-mycalcs

Folder with the project initially contains following files:

1. Makefile
2. input.txt - template of the input file for W-SLDA codes, must be modified by the user.
3. predefines.h - here you set compilation parameters of the code.
4. problem-definition.h - here you specify the physical problem you want to solve. This is the most important file from the user's perspective.
5. logger.h - here you customize what information should be printed to wlog file (text file).
6. machine.h - here you define settings that are machine-dependent.
7. env.sh - list of systems variables that need to be set before the compilation. (optionally)
8. README.md - further instructions to users that are provided by admin of a computing system. (optionally)

Step 2: Setting up compilation predefines.

Before compilation, you need to edit predefines.h file and set correctly hpc-engine compilation parameters. Specifically, at this stage, you need to specify the size of the computational lattice.

Step 3: Compiling the initial version of the code

Execute

# optionally load before modules, e.g
# source env.sh

make

to compile W-SLDA codes. Note make command will compile all available versions of the code, see here for more info. In order to compile only a selected version of the code use:

make 3d  # to create 3D version of the code only
make 2d  # to create 2D version of the code only
make 1d  # to create 1D version of the code only

In order to remove files generated by compilation command use:

make clean

Step 4: Define your problem

You need to edit problem-definition.h in order to define your problem. Update also logger.h file if you need to report more refined quantities than only basic statistics (particle number, energy, etc.).
Remember to recompile the code after each modification of problem-definition.h, logger.h, and predefines.h.

Step 5: Edit input file

Prepare input.txt file for computation. The meaning of each tag is provided in the comments.

Step 6: Execute code

This step is strongly dependent on the target system. Most likely content of the submission script will be provided by the admin. General structure of execution command is (example for st-wslda-2d code):

mpiexec-command resource-definition ./st-wslda-2d input.txt

See folder templates for examples of submission scrips.