Linking to libraries - Revision history

Huebsch at 06:30, 21 February 2024

2024-02-21T06:30:19Z

← Older revision		Revision as of 06:30, 21 February 2024
Line 211:		Line 211:
	----		----

	[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU~~]][[Category:VASP6~~]]		[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU]]

Ftran at 08:33, 20 October 2023

2023-10-20T08:33:16Z

← Older revision		Revision as of 08:33, 20 October 2023
Line 210:		Line 210:

	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU]][[Category:VASP6]]		[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU]][[Category:VASP6]]

Vaspmaster: /* Libraries for linear algebra (mandatory) */

2022-04-08T09:32:35Z

Libraries for linear algebra (mandatory)

← Older revision		Revision as of 09:32, 8 April 2022
Line 82:		Line 82:
	: To link against a static library object (<code>*.a</code>), for instance for scaLAPACK, replace the <code>SCALAPACK</code> line above by:		: To link against a static library object (<code>*.a</code>), for instance for scaLAPACK, replace the <code>SCALAPACK</code> line above by:
	:<pre>SCALAPACK = $(LIBDIR)/libscalapack.a</pre>		:<pre>SCALAPACK = $(LIBDIR)/libscalapack.a</pre>

	~~Add the following to your <code>makefile.include</code> file:~~
	~~CPP_OPTIONS += -DLAPACK36~~

	= fftw library (mandatory) =		= fftw library (mandatory) =

Vaspmaster: /* Libraries for linear algebra (mandatory) */

2022-04-08T09:32:15Z

Libraries for linear algebra (mandatory)

← Older revision		Revision as of 09:32, 8 April 2022
Line 82:		Line 82:
	: To link against a static library object (<code>*.a</code>), for instance for scaLAPACK, replace the <code>SCALAPACK</code> line above by:		: To link against a static library object (<code>*.a</code>), for instance for scaLAPACK, replace the <code>SCALAPACK</code> line above by:
	:<pre>SCALAPACK = $(LIBDIR)/libscalapack.a</pre>		:<pre>SCALAPACK = $(LIBDIR)/libscalapack.a</pre>
	~~{{NB\|warning\| For LAPACK 3.6.0 and newer, the precompiler flag [[Precompiler options#-DLAPACK36\|-DLAPACK36]] is required!}}~~

	Add the following to your <code>makefile.include</code> file:		Add the following to your <code>makefile.include</code> file:

Vaspmaster at 14:55, 7 April 2022

2022-04-07T14:55:26Z

← Older revision		Revision as of 14:55, 7 April 2022
Line 202:		Line 202:

	See [[Makefile.include#Customize\|how to customize the makefile.include file]] to find an overview of optional libraries.		See [[Makefile.include#Customize\|how to customize the makefile.include file]] to find an overview of optional libraries.

			== Related articles ==
			[[Installing VASP.6.X.X]],
			[[makefile.include]],
			[[Compiler options]],
			[[Precompiler options]],
			[[OpenACC GPU port of VASP]],
			[[Toolchains]],
			[[Validation tests]],
			[[Known issues]]

	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:VASP]]		[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU]][[Category:VASP6]]
	[[Category:Installation]]

Huebsch at 11:38, 20 January 2022

2022-01-20T11:38:11Z

← Older revision		Revision as of 11:38, 20 January 2022
Line 1:		Line 1:
	The link is specified by linker variables and then the linker is invoked as:		The link is specified by linker variables and then the linker is invoked as:
	$(FCL) -o vasp ..all-objects.. $(LLIBS~~) $(LINK~~)		$(FCL) -o vasp ..all-objects.. $(LLIBS)

	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 [https://developer.nvidia.com/hpc-sdk NVIDIA HPC-SDK] (≧21.2). Other libraries, e.g., the HDF5 library and Wannier90, are optional.		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 [https://developer.nvidia.com/hpc-sdk NVIDIA HPC-SDK] (≧21.2). Other libraries, e.g., the HDF5 library and Wannier90, are optional.
Line 196:		Line 196:
	{{NB\|tip\|The following line might help to find the NVIDIA root:}}		{{NB\|tip\|The following line might help to find the NVIDIA root:}}
	NVROOT =$(shell which nvfortran \| awk -F /compilers/bin/nvfortran '{ print $$1 }')		NVROOT =$(shell which nvfortran \| awk -F /compilers/bin/nvfortran '{ print $$1 }')
			{{NB\|important\|As of [https://developer.nvidia.com/hpc-sdk NVIDIA HPC SDK] {{=}} 21.2, the library path of the QD library needs to be added manually to the system environment:}}
			export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$(NVROOT)/compilers/extras/qd/lib

	= Optional libraries =		= Optional libraries =

Huebsch: Huebsch moved page Construction:Linking to libraries to Linking to libraries without leaving a redirect

2022-01-20T11:29:01Z

Huebsch moved page Construction:Linking to libraries to Linking to libraries without leaving a redirect

← Older revision	Revision as of 11:29, 20 January 2022
(No difference)

Huebsch at 11:28, 20 January 2022

2022-01-20T11:28:47Z

← Older revision		Revision as of 11:28, 20 January 2022
Line 147:		Line 147:
	:The command to invoke your Fortran compiler. Usually, set to:		:The command to invoke your Fortran compiler. Usually, set to:
	:<pre>FC_LIB=$(FC)</pre>		:<pre>FC_LIB=$(FC)</pre>
			{{NB\|mind\| The library can be compiled without MPI support, i.e., when <code>FC{{=}}mpif90</code>, FC_LIB may specify a Fortran compiler without MPI support, e.g.,<code>FC_LIB{{=}}ifort</code>.\|:}}
	{{NB\|mind\| The library can be compiled without MPI support, i.e., when <code>FC{{=}}mpif90</code>, FC_LIB may specify a Fortran compiler without MPI support, e.g.,<code>FC_LIB{{=}}ifort</code>.}}

	=== FFLAGS_LIB ===		=== FFLAGS_LIB ===

Huebsch at 11:17, 20 January 2022

2022-01-20T11:17:53Z

← Older revision		Revision as of 11:17, 20 January 2022
Line 87:		Line 87:
	CPP_OPTIONS += -DLAPACK36		CPP_OPTIONS += -DLAPACK36

	= Fast-Fourier ~~transformation~~ (~~mandatory~~) =		= fftw library (mandatory) =

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

	=== OBJECTS ===		=== OBJECTS ===
Line 93:		Line 95:
	:Most probably you are building with <code>-DMPI</code> and want use the FFTs from some <tt>fftw</tt> library (recommended). In that case:		:Most probably you are building with <code>-DMPI</code> and want use the FFTs from some <tt>fftw</tt> library (recommended). In that case:
	:<pre>OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o</pre>		:<pre>OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o</pre>

	~~:Or possibly in case you want to use Juergen Furtmueller's FFT implementation (not recommended), add the following line instead:~~
	~~:<pre>OBJECTS = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o</pre>~~

	=== INCS ===		=== INCS ===
Line 105:		Line 104:
	{{NB\|mind\| If <code>INCS</code> for <tt>fftw</tt> library is not set, then <code>fftw3.f</code> has to be present in <code>/path/to/vasp.X.X.X/src</code>.\|:}}		{{NB\|mind\| If <code>INCS</code> for <tt>fftw</tt> library is not set, then <code>fftw3.f</code> has to be present in <code>/path/to/vasp.X.X.X/src</code>.\|:}}

	~~== fftw library ==~~
	Common choices are:		Common choices are:

Line 128:		Line 126:
	</blockquote>		</blockquote>

	* For other configurations please take lead from the <code>makefile.include.~~arch~~</code> files ~~under~~ <tt>path/to/vasp.X.X.X/arch</tt> or look at the ~~[[#Archetypical makefile.include files~~\|makefile.include ~~files listed above]]~~.		* For other configurations, please take lead from the <code>makefile.include.your_choice</code> files in <tt>/path/to/vasp.x.x.x/arch</tt> or look at the {{FILE\|makefile.include}}.

	== Special rules for the optimization level of FFT related objects ==		== Special rules for the optimization level of FFT related objects ==

Huebsch at 09:47, 20 January 2022

2022-01-20T09:47:19Z

← Older revision		Revision as of 09:47, 20 January 2022
Line 203:		Line 203:

	See [[Makefile.include#Customize\|how to customize the makefile.include file]] to find an overview of optional libraries.		See [[Makefile.include#Customize\|how to customize the makefile.include file]] to find an overview of optional libraries.

			----
			[[The_VASP_Manual\|Contents]]

			[[Category:VASP]]
			[[Category:Installation]]