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This instruction assumes that the Toolkit was already installed, and `$WSLDA` system variable is exported. If not follow instructions from [here](Installing the toolkit).
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This instruction assumes that the Toolkit was already installed, and `$WSLDA` system variable is exported. If not, follow the instructions from [here](Installing-the-toolkit).
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[[_TOC_]]
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[[_TOC_]]
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# Step 1: Creating your project folder
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# Step 1: Creating your project folder
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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:
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W-SLDA codes execute calculations in specifically prepared folders for this, called *project folders*. To create a new *project folder*, make a copy of the template folder. For example, to create a new project for static calculations (of name `st-mycalcs`) execute the command:
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```bash
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```bash
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cp -r $WSLDA/st-project-template st-mycalcs
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cp -r $WSLDA/st-project-template st-mycalcs
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```
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```
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Folder with the project initially contains following files:
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The folder with the project initially contains the following files:
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1. [Makefile](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/Makefile)
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1. [Makefile](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/Makefile) - instructions on how to compile the code.
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2. [input.txt](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/input.txt) - template of the input file for W-SLDA codes, must be modified by the user.
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2. [input.txt](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/input.txt) - template of the input file for W-SLDA codes, must be modified by the user.
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3. [predefines.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/predefines.h) - here you set compilation parameters of the code.
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3. [predefines.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/predefines.h) - here you set compilation parameters of the code.
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4. [problem-definition.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/problem-definition.h) - here you specify the physical problem you want to solve. This is the most important file from the user's perspective.
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4. [problem-definition.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/problem-definition.h) - here you specify the physical problem you want to solve. This is the most important file from the user's perspective.
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5. [logger.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/logger.h) - here you customize what information should be printed to *wlog* file (text file).
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5. [logger.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/logger.h) - here you customize what information should be printed to *wlog* file (text file).
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6. [machine.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/machine.h) - here you define settings that are machine-dependent.
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6. [machine.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/machine.h) - here you define settings that are machine-dependent.
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7. [env.sh](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/blob/public/st-project-template/env.sh) - list of systems variables that need to be set before the compilation. (*optionally*)
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7. [env.(https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/blob/public/st-project-template/env.sh) - list of commands that need to be executed before compilation or execution. Usually, it contains exports of system variables or loads appropriate modules. (*optionally*)
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7. [README.md](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/blob/public/st-project-template/README.md) - further instructions to users that are provided by admin of a computing system. (*optionally*)
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7. [README.md](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/blob/public/st-project-template/README.md) - further instructions to users that are provided by the admin of a computing system. (*optionally*)
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# Step 2: Setting up compilation predefines.
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# Step 2: Setting up compilation predefines.
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Before compilation, you need to edit [predefines.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/predefines.h) file and set correctly hpc-engine compilation parameters. Specifically, at this stage, you need to specify the size of the computational lattice.
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Before compilation, you need to edit [predefines.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/predefines.h) file and set generic parameters of your simulation. Specifically, at this stage, you need to specify the size of the computational lattice.
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# Step 3: Compiling the initial version of the code
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# Step 3: Compiling the initial version of the code
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Execute
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Execute
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| ... | @@ -28,26 +28,26 @@ Execute |
... | @@ -28,26 +28,26 @@ Execute |
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make
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make
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```
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```
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to compile W-SLDA codes. Note `make` command will compile all available versions of the code, see [here](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/Types-of-codes) for more info. In order to compile only a selected version of the code use:
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to compile W-SLDA codes. Note `make` command will compile all available versions of the code, see [here](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/Types-of-codes) for more info. In order to compile only a selected version of the code, use:
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```bash
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```bash
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make 3d # to create 3D version of the code only
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make 3d # to create 3D version of the code only
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make 2d # to create 2D version of the code only
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make 2d # to create 2D version of the code only
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make 1d # to create 1D version of the code only
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make 1d # to create 1D version of the code only
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```
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```
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In order to remove files generated by compilation command use:
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In order to remove files generated by the compilation command, use:
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```bash
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```bash
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make clean
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make clean
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```
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```
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# Step 4: Define your problem
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# Step 4: Define your problem
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You need to edit [problem-definition.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/problem-definition.h) in order to define your problem. Update also [logger.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/logger.h) file if you need to report more refined quantities than only basic statistics (particle number, energy, etc.).
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You need to edit [problem-definition.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/problem-definition.h) in order to define your problem. In particular, in this file, you define the external potential. Update also [logger.h (https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/logger.h) file if you want to customize the output format, and add new observables that are not included in the default form of the logger.
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**Remember** to recompile the code after each modification of [problem-definition.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/problem-definition.h), [logger.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/logger.h), and [predefines.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/predefines.h).
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**Remember** to recompile the code after each modification of [problem-definition.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/problem-definition.h), [logger.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/logger.h), and [predefines.h](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/predefines.h).
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# Step 5: Edit input file
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# Step 5: Edit input file
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Prepare [input.txt](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/input.txt) file for computation. The meaning of each tag is provided in the comments.
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Prepare [input.txt](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-project-template/input.txt) file for your computation. The meaning of each tag is provided in the comments.
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# Step 6: Execute code
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# Step 6: Execute code
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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):
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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):
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```bash
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```bash
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mpiexec-command resource-definition ./st-wslda-2d input.txt
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mpiexec-command resource-definition ./st-wslda-2d input.txt
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```
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```
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See folder [templates](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/templates) for examples of submission scrips. |
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See folder [templates](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/templates) for examples of submission scripts. |
