Today is:
Manual Pseudopotentials and orbitals Examples

 

2.3.2 Building the program

 


To compile the ABACUS program, go to the source directory

cd source/


Then open and edit the file Makefile.system using any editor tool you like, e.g., vi

vi Makefile.system


Change the compiler and libraries to your own paths




CPLUSPLUS_MPI =

FFTW_DIR =
LIBS =

BOOST =

 

Then go to the file Makefile, and set the parameters in the following way

 

HONG = ${HONG MPI}
HONG MPI = -D__FP -D_FFTW2 -D_MPI


if you need a parallel computing. Finally, to build the program, simply type
make fp_mpi
where ‘fp_mpi’ is one of the make options, and means a parallel version.
If the compilation finishes without error messages (except perhaps for some warnings), an

executable program ABACUS.fp_mpi-v$num.x will be created in directory bin/, where $num
denotes the versionnumber.

 

 

 

copyright © Key Lab of Quantum Information, CAS