Molecular Dynamics - Group C

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Installation Instructions

Prerequisites

In order to build and run this code, you need the following tools installed on your PC:

• g++
• cmake
• libxerces-c-dev

Build and Run

1. Create a build directory and enter it:

   mkdir build && cd build

2. Build the code:

   cmake ..

   The default log level is INFO.

   If you wish to set the log level manually, run: LOG_LEVEL={WANTED_LOG_LEVEL} cmake ..

   Valid log levels are: TRACE, DEBUG, INFO, WARN, ERROR, CRITICAL, OFF.

3. Make:

   make -j $(nproc)

   If you also wish to build the documentation, run:

   make doc_doxygen

4. Run the code:

   ./MolSim {INPUT} {DELTA_T} {END_TIME} {OUTPUT_WRITER} {CALCULATOR}

   Example calls:

   • ./MolSim --help
   • ./MolSim --input=../resources/input-sun.txt --delta_t=0.014 --end_time=1000 --output=vtk --calculator=sv
   • ./MolSim --input=../resources/input-cuboid.txt --delta_t=0.0002 --end_time=5 --output=vtk --calculator=lj

5. Available options for arguments:

   {HELP}: Prints out a list of available options for arguments.

   {INPUT}: The txt file to be read as input for the file reader.

   {DELTA_T}: The time step for the simulation. It should be a positive number.

   {END_TIME}: The end time of the simulation. It should be a positive number.

   {OUTPUT_WRITER}: The output writer to use. Available options are vtk or xyz.

   {CALCULATOR}: The calculator to use. Available options are sv, lj or dummy.

6. If you wish to execute the tests:

   • ./MolSimTests or
   • ctest -V -R '.*Test'

7. If you wish to execute the benchmarks:

   • ./MolSimBenchmark