Requests for technical support from the VASP group should be posted in the VASP-forum.

Precompiler flags

From Vaspwiki
Jump to navigationJump to search


A string (20 characters max.) that describes the platform on which VASP is compiled, e.g.:
for a Linux host using an Intel fortran compiler.
Set this to compile the parallel version of VASP.
Set this to use MPI collectives in the all-to-all communication and global summations.
In case one specifies this, the value of MPI_BLOCK (below) will be meaningless.
Specifies the block size used by the in-house MPI all-to-all communication and global summations.
Set this to use scaLAPACK.
Specifies the size of the cache memory. Only used by the in-house real-to-complex FFT routines (fft3dlib.F).
By default these are no longer used, instead we use the real-to-complex FFT routines from fftw3.
Set this to use automatic instead of allocatable arrays in many routines related to the real space projection operators.
Adds the advanced molecular dynamics routines.
Uses double buffer technique for the computation of exchange potential. Available as of VASP.6, N/A for CUDA version.


Use ipc shared memory segments to reduce memory demands. This can be really helpful to keep the memory demands of GW calculations at an acceptable level.
Set this to include the interface between VASP and Wannier90. You need to set -DVASP2WANIER90 to interface with Wannier90 v.1.X, and -DVASP2WANNIER90v2 for Wannier90 v.2.X, and add the Wannier90 library to makefile.include.
Set this to include the BEEF class of van-der-Waals functionals.
N.B.: one needs to add libbeef to makefile.include.
Switches on detailed profiling of the code. This carries a (slight) performance penalty.