C++ code for Monte Carlo simulations of patchy spherocylinders
in scOOP/ directory:
$ module add cmake
$ cmake .
$ make -j number_of_cores
executable SC will be created.
Parallel tempering or Multiple Walker Wang-Landau: Enable MPI, compile with:
$ module add mpich
$ cmake . -DENABLE_MPI=ON -DENABLE_OPENMP=OFF
$ make -j number_of_cores
$ mpirun -np number_of_threads SC
Generating documentation:
$ doxygen
Testing:
$ cd Tests/
$ ./test
$ cd Interactions_tests/
$ ./test.sh
Extensive pair interaction comparisons to past versions (namely SC version used in doi 10.1063/1.4933229)
Comprehensive tests: folders : SC_PSC_MEMBRANE_WANG and System_averages_tests
Use scripts/movie-scripts/python 2.x/sc35-movie.py for vmd openable movie Use scripts/movie-scripts/python 2.x/sc35-movie.py -g 1 for grandCanonical
NOTE: to submit a job with grandCanonically active species use runGrand