Makefile.include: Difference between revisions

Revision as of 12:32, 12 October 2023

Writing a makefile.include file from scratch is not easy, so we suggest taking one of archetypical files that closely resembles your system as a starting point. It is necessary to customize it anyways to set appropriate paths etc. Optionally, you can enable additional features by setting precompiler flags or linking VASP to other libraries. For instance, we strongly recommend enabling HDF5 support.

Archetypical files

The templates contain information such as precompiler options, compiler options, and how to link libraries. Choose the template based on the compiler, parallelization etc. from the list below and mind the description:

Intel Composer suite and oneAPI Base + HPC toolkits for CPUs

makefile.include.intel: Parallelized using MPI, combined with MKL.
makefile.include.intel_omp: Parallelized using MPI + OpenMP, combined with MKL.
makefile.include.intel_ompi_mkl_omp: Parallelized using OpenMPI + OpenMP, combined with MKL.
makefile.include.intel_serial: Not parallelized, strongly reduced feature-set, i.e., not suitable for production.

GNU compilers for CPUs

makefile.include.gnu: Parallelized using MPI, Free and Open-Source Software (FOSS) stack.
makefile.include.gnu_omp: Parallelized using MPI + OpenMP, FOSS stack.
makefile.include.gnu_ompi_mkl_omp: Parallelized using OpenMPI + OpenMP, combined with MKL.
makefile.include.gnu_ompi_aocl: Parallelized using OpenMPI, combined with AMD Optimizing CPU Libraries (AOCL).
makefile.include.gnu_ompi_aocl_omp: Parallelized using OpenMPI + OpenMP, combined with AOCL.

NVIDIA HPC-SDK for CPU and GPU

makefile.include.nvhpc: CPU version parallelized using MPI.
makefile.include.nvhpc_omp: CPU version parallelized using MPI + OpenMP.
makefile.include.nvhpc_ompi_mkl_omp: CPU version parallelized using OpenMPI + OpenMP, combined with MKL.
makefile.include.nvhpc_acc: Ported to GPUs using OpenACC, parallelized using MPI .
makefile.include.nvhpc_omp_acc: Ported to GPUs using OpenACC, parallelized using MPI + OpenMP.
makefile.include.nvhpc_ompi_mkl_omp_acc: Ported to GPUs using OpenACC, parallelized using OpenMPI + OpenMP, combined with MKL.

Others

makefile.include.nec_aurora

An advanced system administrator might benefit from a more detailed discussion about the precompiler options, compiler options, and how to link libraries.

Customize

Open the selected template of the archetypical files and add the required information as explained in the comments towards the end of the file. Then, add any optional feature as listed below. For more details see the list of precompiler options.

HDF5 support (strongly recommended)

This is essential for reading and writing HDF5 files, such as vaspout.h5. The HDF5 library is available for download on the HDF5 official website. To activate this feature set the following:

CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS       += -I$(HDF5_ROOT)/include

Available for VASP >= 6.2.0.

fftlib (recommended when using OpenMP)

When you plan to run VASP on multiple OpenMP threads and you are not using the FFTs from the Intel-MKL library, you should link against fftlib (included in the VASP distribution). To do so, uncomment the corresponding sections in the makefile.include.*_omp files. In makefile.include.gnu_omp, for instance, that would be:

# For the fftlib library (recommended)
CPP_OPTIONS+= -Dsysv
FCL        += fftlib.o
CXX_FFTLIB  = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
LIBS       += fftlib
LLIBS      += -ldl

Wannier90 (optional)

Download Wannier90 and compile libwannier.a.

Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.

Then, execute make lib to build the Wannier90 library. To activate this feature set the following:

CPP_OPTIONS    += -DVASP2WANNIER90
WANNIER90_ROOT ?= /path/to/your/wannier90/installation
LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

Mind: VASP version <= 6.1.x are compatible with Wannier90 <= 1.2. To interface VASP 6.1.x with Wannier90 2.x, set -DVASP2WANNIER90v2 instead. As of VASP 6.2.x only Wannier90 2.x and 3.x are supported.

Libbeef (optional)

The library of BEEF Van-der-Waals functionals is available at download on github. Then, set the following:

CPP_OPTIONS  += -Dlibbeef
LIBBEEF_ROOT ?= /path/to/your/libbeef/installation
LLIBS        += -L$(LIBBEEF_ROOT)/lib -lbeef

Libxc (optional)

You need to download Libxc from the source and install it. Note that to get correct results with meta-GGA functionals (see discussion at LTBOUNDLIBXC), it is necessary to use Libxc from version 5.2.0 onwards (or the master version from gitlab for the latest implemented functionals) and to compile it with the option --disable-fhc. For instance, with GNU Autotools the steps to compile Libxc are

autoreconf -i (necessary only if Libxc was downloaded from gitlab)
./configure --prefix=PATH/TO/LIBXC --disable-fhc
make
make install

Then, add the following in the VASP makefile.include

CPP_OPTIONS += -DUSELIBXC
LIBXC_ROOT  ?= /path/to/your/libxc/installation
LLIBS       += -L$(LIBXC_ROOT)/lib -lxcf03 -lxc
INCS        += -I$(LIBXC_ROOT)/include

DFTD4 (optional)

To include the DFTD4 van-der-Waals functional, install the DFTD4 library from the source on github. Then, add the following

CPP_OPTIONS += -DDFTD4 
DFTD4_ROOT  ?= /path/to/your/dft4/installation
LLIBS       += -L$(DFTD4_ROOT)/build -ldftd4
INCS        += -I$(DFTD4_ROOT)/libdftd4.a.p

Mind: The compilation of the DFTD4 source code requires a Fortran compiler supporting Fortran 2018 features.

ELPA (optional)

The eigenvalue solvers ELPA are available at the source on github. Then, add the following

CPP_OPTIONS += -DELPA
ELPA_ROOT   ?= /path/to/your/elpa/installation
LLIBS       += -L$(ELPA_ROOT)/lib -lelpa
INCS        += -I$(ELPA_ROOT)/include/elpa-<version>/elpa
INCS        += -I$(ELPA_ROOT)/include/elpa-<version>/modules

Mind: In the above you need to replace <version> by the correct designation of your ELPA version.

@@ Line 79: / Line 79: @@
 === Libbeef (optional) ===
 ----
-The library of BEEF Van-der-Waals functionals is available for [https://github.com/vossjo/libbeef download on github].
+The library of BEEF Van-der-Waals functionals is available at [https://github.com/vossjo/libbeef download on github].
 Then, set the following:
@@ Line 115: / Line 115: @@
 === ELPA (optional)===
 ----
+The eigenvalue solvers ELPA are available at [https://elpa.mpcdf.mpg.de/ the source on github]. Then, add the following
   CPP_OPTIONS += -DELPA