Precompiler flags

Recommended

-DHOST=[string]

A string (20 characters max.) that describes the platform on which VASP is compiled, e.g.:

-DHOST=\"LinuxIFC\"

for a Linux host using an Intel fortran compiler.

-DMPI

Set this to compile the parallel version of VASP.

-Duse_collective

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.

-DMPI_BLOCK=[integer]

Specifies the block size used by the in-house MPI all-to-all communication and global summations.

-DscaLAPACK

Set this to use scaLAPACK.

-DCACHE_SIZE=[integer]

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.

-Davoidalloc

Set this to use automatic instead of allocatable arrays in many routines related to the real space projection operators.

-Dtbdyn

Adds the advanced molecular dynamics routines.

-Dfock_dblbuf

Uses double buffer technique for the computation of exchange potential. Available as of VASP.6, N/A for CUDA version.

Optional

-Duse_shmem

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.

-DVASP2WANNIER90 and -DVASP2WANNIER90v2

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.

-Dlibbeef

Set this to include the BEEF class of van-der-Waals functionals.

N.B.: one needs to add libbeef to makefile.include.

-DPROFILING

Switches on detailed profiling of the code. This carries a (slight) performance penalty.

Deprecated/Not-recommended

-DnoAugXCmeta

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