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.

-Dvasp6

Set this to activate all VASP.6.X.X specific features.

N.B.: This flags should always be set when compiling VASP.6.X.X, except in case one wants to compile the CUDA-C GPU-port. The latter, however, is now considered to be deprecated and will be discontinued completely in future. To run VASP (>= 6.2.0) on GPUs we strongly recommend you to use the OpenACC GPU-port of VASP.

-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 the CUDA-C GPU-port.

For the OpenACC GPU-port

-D_OPENACC

Mandatory: Activate all OpenACC related code paths.

-DUSENCCL

Mandatory: Use the NVIDIA Collective Communications Library (NCCL) instead of MPI for relevant instances of collective reduction operations (MPI_Allreduce).

-DUSENCCLP2P

Optional but strongly recommended (requires NCCL >= 2.7.8): Use the NVIDIA Collective Communications Library (NCCL) instead of MPI for relevant instances of all-to-all operations (MPI_Alltoallv).

-Dqd_emulate

Mandatory: To compile the OpenACC GPU-port you need either the NVIDIA HPC-SDK or a recent version (>= 19.10) of PGI's Compilers & Tools. Both of these compilers do not natively support quadruple precision and require the use of the QD library to emulate quadruple precision arithmetic.

-DMPI

Mandatory: See above.

-Dvasp6

Mandatory: See above.

-Dfock_dblbuf

Mandatory: See above.

For hybrid MPI + OpenMP parallelisation

-D_OPENMP

Mandatory: Activate all OpenMP related code paths.

-DMPI

Mandatory: See above.

-Dfock_dblbuf

Optional but strongly recommended: See above.

Optional

-Duse_shmem

Use MPI-3 shared memory segments to reduce memory demands. This can be really helpful to keep the memory demands of GW calculations at an acceptable level.

-DVASP_HDF5

Set this to add support for reading and writing HDF5 files. This option is available since VASP 6.2.0.

-DVASP2WANNIER90 and -DVASP2WANNIER90v2

Set this to include the interface between VASP and Wannier90.

Up to VASP 6.1.x 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.

Since VASP 6.2.0 you need to set -DVASP2WANNIER90 to interface with Wannier90 v.2.x or v.3.x.

-Dlibbeef

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

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

-DDFTD4

Set this to include the DFTD4 van-der-Waals functional.

Note that you need to install DFTD4 and add it to the makefile.include

-DPROFILING

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

Deprecated/Not-recommended

-DnoAugXCmeta

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