Precompiler options - Revision history

Wolloch: /* Optional */

2026-04-09T12:59:22Z

Optional

← Older revision		Revision as of 12:59, 9 April 2026
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	=== -DVASP2WANNIER90 ===		=== -DVASP2WANNIER90 ===
	:Set this to include the interface between VASP and Wannier90.		:Set this to include the interface between VASP and Wannier90.
	{{NB\|deprecated\|For VASP<6.2.0, see [[#-DVASP2WANNIER90 and -DVASP2WANNIER90v2\|-DVASP2WANNIER90 and -DVASP2WANNIER90v2]] in the deprecated section below!}}		{{NB\|deprecated\|For VASP<6.2.0, see [[#-DVASP2WANNIER90 and -DVASP2WANNIER90v2\|-DVASP2WANNIER90 and -DVASP2WANNIER90v2]] in the deprecated section below!\|:}}

	=== -Dlibbeef ===		=== -Dlibbeef ===
	:Set this to include the GGA BEEF functional (corresponds to {{TAG\|GGA}}=BF).		:Set this to include the GGA BEEF functional (corresponds to {{TAG\|GGA}}=BF).
	:'''N.B.''': one needs to [[Makefile.include#Libbeef_.28optional.29\|add libbeef to makefile.include]].		:'''N.B.''': one needs to [[Makefile.include#Libbeef_.28optional.29\|add libbeef to makefile.include]].
			{{NB\|mind\| LibBEEF is '''not''' supported in any of the [[GPU ports of VASP]].\|:}}

	=== -DDFTD4 ===		=== -DDFTD4 ===
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	:Set this to include the library of exchange-correlation functionals Libxc.		:Set this to include the library of exchange-correlation functionals Libxc.
	:'''Note''' that you need to install Libxc >= 5.2.0 (or the master version from [https://gitlab.com/libxc/libxc gitlab] for the latest implemented functionals) with the option <code>--disable-fhc</code> and [[Makefile.include#Libxc_.28optional.29\|add this to the makefile.include]].		:'''Note''' that you need to install Libxc >= 5.2.0 (or the master version from [https://gitlab.com/libxc/libxc gitlab] for the latest implemented functionals) with the option <code>--disable-fhc</code> and [[Makefile.include#Libxc_.28optional.29\|add this to the makefile.include]].
			{{NB\|mind\| LibXC is '''not''' supported in any of the [[GPU ports of VASP]].\|:}}

	=== -DELPA ===		=== -DELPA ===

Singraber at 09:48, 18 March 2026

2026-03-18T09:48:17Z

@@ Line 146: / Line 146: @@
 :Required for [http://www.netlib.org/lapack/lapack-3.6.0.html <tt>LAPACK-3.6.0</tt>] and newer to replaced deprecated routine <tt>DGEGV</tt> by <tt>DGGEV</tt>.
 == Deprecated ==
@@ Line 174: / Line 197: @@
 [[Toolchains]],
 [[Validation tests]],
 [[Known issues]]

Wolloch at 08:33, 16 March 2026

2026-03-16T08:33:34Z

← Older revision		Revision as of 08:33, 16 March 2026
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	[[Compiler options]],		[[Compiler options]],
	[[Linking to libraries]],		[[Linking to libraries]],
	[[~~OpenACC~~ GPU ~~port~~ of VASP]],		[[GPU ports of VASP]],
	[[Toolchains]],		[[Toolchains]],
	[[Validation tests]],		[[Validation tests]],

Wolloch: /* Specific for the OpenACC port to GPUs */

2026-03-10T17:06:01Z

Specific for the OpenACC port to GPUs

@@ Line 53: / Line 53: @@
 :(Optional ) Switch on [[Combining MPI and OpenMP|a combination of MPI and OpenMP for the parallelization]].
-== Specific for the OpenACC port to GPUs ==
+== Specific for the OpenACC port to NVIDIA GPUs ==
 === -DACC_OFFLOAD ===
@@ Line 68: / Line 68: @@
 === -DCRAY_MPICH ===
 :Mandatory for Cray machines: When compiling on a Cray machine, this flag deactivates a check to determine if the MPI version used is CUDA aware, which fails for MPICH. If MPICH is not used, this flag should not be set.
 == Optional ==

Ftran at 16:42, 5 March 2026

2026-03-05T16:42:01Z

← Older revision		Revision as of 16:42, 5 March 2026
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	=== -DDFTD4 ===		=== -DDFTD4 ===
	:Set this to link to the package of van der Waals [[DFT-D4]] methods.		:Set this to link to the package of van der Waals [[DFT-D4]] methods.
	:'''Note''' that you need to [[Makefile.include#DFT-~~D4_~~.28optional.29\|install DFT-D4 and add it to the makefile.include]].		:'''Note''' that you need to [[Makefile.include#DFT-D4 and simple-DFT-D3_.28optional.29\|install DFT-D4 and add it to the makefile.include]].

	=== -DDFTD4_API_V3 ===		=== -DDFTD4_API_V3 ===
	:Set this to link to version 3.7.0 (or older) of the [[DFT-D4]] package when using VASP.6.6.0 or newer versions.		:Set this to link to version 3.7.0 (or older) of the [[DFT-D4]] package when using VASP.6.6.0 or newer versions.
	:'''Note''' that you need to [[Makefile.include#DFT-~~D4_~~.28optional.29\|install DFT-D4 and add it to the makefile.include]].		:'''Note''' that you need to [[Makefile.include#DFT-D4 and simple-DFT-D3_.28optional.29\|install DFT-D4 and add it to the makefile.include]].

	=== -DSDFTD3 ===		=== -DSDFTD3 ===
	:Set this to link to the [[simple-DFT-D3]] package of van der Waals DFT-D3 methods.		:Set this to link to the [[simple-DFT-D3]] package of van der Waals DFT-D3 methods.
	:'''Note''' that you need to [[Makefile.include#simple-DFT-D3_.28optional.29\|install simple-DFT-D3 and add it to the makefile.include]].		:'''Note''' that you need to [[Makefile.include#DFT-D4 and simple-DFT-D3_.28optional.29\|install simple-DFT-D3 and add it to the makefile.include]].

	=== -DLIBMBD ===		=== -DLIBMBD ===

Ftran at 15:30, 5 March 2026

2026-03-05T15:30:56Z

← Older revision		Revision as of 15:30, 5 March 2026
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	=== -DDFTD4 ===		=== -DDFTD4 ===
	:Set this to ~~include~~ the [[DFT-D4]] ~~van der Waals functional~~.		:Set this to link to the package of van der Waals [[DFT-D4]] methods.
	:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].		:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].

	=== -DDFTD4_API_V3 ===		=== -DDFTD4_API_V3 ===
	:Set this to link to version 3.7.0 (or older) of the [[DFT-D4]] ~~library~~ when using VASP.6.6.0 or newer.		:Set this to link to version 3.7.0 (or older) of the [[DFT-D4]] package when using VASP.6.6.0 or newer versions.
	:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].		:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].

Ftran at 14:30, 5 March 2026

2026-03-05T14:30:07Z

← Older revision		Revision as of 14:30, 5 March 2026
Line 102:		Line 102:
	:Set this to link to version 3.7.0 (or older) of the [[DFT-D4]] library when using VASP.6.6.0 or newer.		:Set this to link to version 3.7.0 (or older) of the [[DFT-D4]] library when using VASP.6.6.0 or newer.
	:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].		:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].

			=== -DSDFTD3 ===
			:Set this to link to the [[simple-DFT-D3]] package of van der Waals DFT-D3 methods.
			:'''Note''' that you need to [[Makefile.include#simple-DFT-D3_.28optional.29\|install simple-DFT-D3 and add it to the makefile.include]].

	=== -DLIBMBD ===		=== -DLIBMBD ===

Ftran: /* Optional */

2026-03-05T13:10:36Z

Optional

← Older revision		Revision as of 13:10, 5 March 2026
Line 97:		Line 97:
	=== -DDFTD4 ===		=== -DDFTD4 ===
	:Set this to include the [[DFT-D4]] van der Waals functional.		:Set this to include the [[DFT-D4]] van der Waals functional.
			:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].

			=== -DDFTD4_API_V3 ===
			:Set this to link to version 3.7.0 (or older) of the [[DFT-D4]] library when using VASP.6.6.0 or newer.
	:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].		:'''Note''' that you need to [[Makefile.include#DFT-D4_.28optional.29\|install DFT-D4 and add it to the makefile.include]].

Wolloch: /* -DCRAY_MPICH */

2025-04-30T10:25:35Z

-DCRAY_MPICH

← Older revision		Revision as of 10:25, 30 April 2025
Line 67:		Line 67:

	=== -DCRAY_MPICH ===		=== -DCRAY_MPICH ===
	:Mandatory for Cray machines: When compiling on a Cray machine, this flag deactivates a check to determine if the MPI version used is CUDA aware, which fails for MPICH.		:Mandatory for Cray machines: When compiling on a Cray machine, this flag deactivates a check to determine if the MPI version used is CUDA aware, which fails for MPICH. If MPICH is not used, this flag should not be set.

	== Optional ==		== Optional ==

Wolloch: /* Specific for the OpenACC port to GPUs */

2025-04-30T10:25:02Z

Specific for the OpenACC port to GPUs

← Older revision		Revision as of 10:25, 30 April 2025
Line 65:		Line 65:
	=== -Dqd_emulate ===		=== -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.		: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.

			=== -DCRAY_MPICH ===
			:Mandatory for Cray machines: When compiling on a Cray machine, this flag deactivates a check to determine if the MPI version used is CUDA aware, which fails for MPICH.

	== Optional ==		== Optional ==