Linking to libraries

The link is specified by linker variables and then the linker is invoked as:

$(FCL) -o vasp  ..all-objects.. $(LLIBS) $(LINK)

It is mandatory to link VASP to a library for Fast-Fourier transformations (FFT), the lib library, the parser library, and the linear algebra libraries BLAS, LAPACK, and scaLAPACK, as well as for the OpenACC GPU port NVIDIA HPC-SDK (≧21.2). Other libraries, e.g., the HDF5 library and Wannier90, are optional.

Linker variables

FCL

The command that invokes the linker. In most cases:

FCL=$(FC) [+ some options]

• Using the Intel Composer suite (Fortran compiler + MKL libraries), typically:

FCL=$(FC) -mkl=sequential

LLIBS

Specify libraries and/or objects to be linked against, in the usual way:

LLIBS=[-L/path/to/installation/lib -llibrary] [/path/to/file/library.a] [/path/to/file/object.o]

One has to specify several numerical libraries (BLAS, LAPACK or scaLAPACK, etc).

For instance, using the Intel Composer suite (and compiling with CPP_OPTIONS= .. -DscaLAPACK ..) this yields:

MKL_PATH   = $(MKLROOT)/lib/intel64
BLACS      = -lmkl_blacs_intelmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
LLIBS      += $(SCALAPACK)

The list of default objects required to compile VASP is given by the variable SOURCE in the /path/to/vasp.X.X.X/src/.objects file. Objects to be added to this list can be specified in makefile.include by means of:

OBJECTS= .. your list of objects ..

In practice, several objects must be added in this manner, e.g., FFT libraries.

Libraries for linear algebra (mandatory)

To build VASP, you need to link against BLAS, LAPACK, and scaLAPACK. Some compiler suites, e.g., the Intel Composer suite, pre-package these libraries, so there is no need to download and build them yourself.

• Using the Intel Composer suite, linking against the BLAS, LAPACK, and scaLAPACK libraries that are part of MKL is done as follows:

FCL        = mpiifort -mkl=sequential

MKL_PATH   = $(MKLROOT)/lib/intel64
BLAS       =
LAPACK     =
BLACS      = -lmkl_blacs_intelmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

LLIBS     += $(SCALAPACK) $(LAPACK) $(BLAS)

In case you use Intel's compilers with OpenMPI instead of Intel-MPI replace the BLACS line above by:

BLACS       = -lmkl_blacs_openmpi_lp64

• For NVIDIA HPC-SDK (>=21.2) that is:

BLAS       = -lblas
LAPACK     = -llapack
SCALAPACK  = -Mscalapack

LLIBS     += $(SCALAPACK) $(LAPACK) $(BLAS)

• When you have built BLAS, LAPACK, and scaLAPACK yourself, you should link against the corresponding shared-objects (lib*.so) as follows:

LIBDIR     = /path/to/my/libs/
BLAS       = -L$(LIBDIR) -lrefblas
LAPACK     = -L$(LIBDIR) -ltmglib -llapack
SCALAPACK  = -L$(LIBDIR) -lscalapack

LLIBS     += $(SCALAPACK) $(LAPACK) $(BLAS)

To link against a static library object (*.a), for instance for scaLAPACK, replace the SCALAPACK line above by:

SCALAPACK  = $(LIBDIR)/libscalapack.a

Warning: For LAPACK 3.6.0 and newer, the precompiler flag -DLAPACK36 is required!

Add the following to your makefile.include file:

CPP_OPTIONS += -DLAPACK36

fftw library (mandatory)

This library provides routines to perform Fast Fourier transformations (FFTs).

OBJECTS

Add the objects to be compiled (or linked against) that provide the FFTs (may include static libraries of objects *.a).

Most probably you are building with -DMPI and want use the FFTs from some fftw library (recommended). In that case:

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o

INCS

For the fftw library, i.e.,

OBJECTS= .. fftw3d.o fftmpiw.o ..

the variable INCS must be set to include the directory that holds fftw3.f:

INCS+=-I/path/to/fftw/installation

This is needed because fftw3d.F and fftmpiw.F include fftw3.f.

Mind: If INCS for fftw library is not set, then fftw3.f has to be present in /path/to/vasp.X.X.X/src.

Common choices are:

• When building with the Intel Composer suite it is best to link against the MKL fftw wrappers of Intel's FFTs:

FCL = $(FC) -mkl=sequential

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
INCS   += -I$(MKLROOT)/include/fftw

• To explicitly link against an fftw library (in this case fftw-3.3.4):

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
FFTW       ?= /path/to/your/fftw-3.3.4
LLIBS      += -L$(FFTW)/lib -lfftw3
INCS       += -I$(FFTW)/include

• For other configurations, please take lead from the makefile.include.your_choice files in /path/to/vasp.x.x.x/arch or look at the makefile.include.

Special rules for the optimization level of FFT related objects

Based on past experience the optimization level for the compilation of the FFT-related objects is set explicitly. This is done as follows:

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

lib library (mandatory)

The source of this library is included in the VASP distribution. The following variables are related to its configuration:

CPP_LIB

The command to invoke the precompiler. In most cases, it is set to:

CPP_LIB=$(CPP)

FC_LIB

The command to invoke your Fortran compiler. Usually, set to:

FC_LIB=$(FC)

Mind: The library can be compiled without MPI support, i.e., when FC=mpif90, FC_LIB may specify a Fortran compiler without MPI support, e.g.,FC_LIB=ifort.

FFLAGS_LIB

Fortran compiler flags, including a specification of the level of optimization. In most cases:

FFLAGS_LIB=-O1

FREE_LIB

Specifies the options that the Fortran compiler requires to accept free-form source layout, without line-length limitation. In most cases, it will suffise to set:

FREE_LIB=$(FREE)

CC_LIB

The command to invoke your C compiler, e.g., gcc, icc, etc.

Mind: The lib library can be compiled without MPI support.

CFLAGS_LIB

C compiler flags, including a specification of the level of optimization. In most cases:

CFLAGS_LIB=-O

OBJECTS_LIB

List of "non-standard" objects to be added to the library. In most cases:

OBJECTS_LIB= linpack_double.o

When compiling VASP with -Duse_shmem, one has to add getshmem.o as well, i.e., add the following line:

OBJECTS_LIB+= getshmem.o

parser library (mandatory)

The source of this library is included in the VASP distribution. The following variables are related to its configuration:

CXX_PARS

The command to invoke your C++ compiler, e.g., g++, icpc, etc.

The parser needs to be linked against a C++ Standard library. If this is not already part of the definition of FCL it can be added to the compiler option LLIBS. When using the Intel Composer suite this would amount to:

LLIBS += -lstdc++

QD library

The QD library is included in NVIDIA HPC SDK ≧ 21.2 and supports quadruple precision arithmetic. Add the following lines to your makefile.include:

NVROOT     ?= /path/to/nvidia/hpc_sdk/Linux_x86_64/version
QD         ?= $(NVROOT)/compilers/extras/qd
LLIBS      += -L$(QD)/lib -lqdmod -lqd
INCS       += -I$(QD)/include/qd

Tip: The following line might help to find the NVIDIA root:

NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')

Optional libraries

See how to customize the makefile.include file to find an overview of optional libraries.

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