abacus-develop/source/source_main/main.cpp at develop · samomoyed/abacus-develop · GitHub

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//==========================================================

// AUTHOR : mohan

// DATE : 2008-11-10

//==========================================================

#include "source_main/driver.h"

#include "fftw3.h"

#include "source_base/parallel_global.h"

#include "source_io/parse_args.h"

#include "source_io/module_parameter/parameter.h"

#ifdef _OPENMP

#include <omp.h>

#endif

int main(int argc, char** argv)

{

read the arguement in the command-line,

with "abacus -v", the program exit and returns version info,

with no arguments, the program continues.

ModuleIO::parse_args(argc, argv);

read the mpi parameters in the command-line,

initialize the mpi environment.

int nproc = 1;

int my_rank = 0;

int nthread_per_proc = 1;

Parallel_Global::read_pal_param(argc, argv, nproc, nthread_per_proc, my_rank);

#ifdef _OPENMP

// ref: https://www.fftw.org/fftw3_doc/Usage-of-Multi_002dthreaded-FFTW.html

fftw_init_threads();

fftw_plan_with_nthreads(omp_get_max_threads());

#endif

PARAM.set_pal_param(my_rank, nproc, nthread_per_proc);

main program for doing electronic structure calculations.

Driver DD;

DD.init();

After running mpi version of abacus, release the mpi resources.

#ifdef __MPI

Parallel_Global::finalize_mpi();

#endif

#ifdef _OPENMP

fftw_cleanup_threads();

#endif

return 0;

}

abacus-develop/source/source_main/main.cpp at develop · samomoyed/abacus-develop · GitHub

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