Makefile.include - Revision history

Hampel: /* SCPC (optional) */

2026-04-10T09:37:14Z

SCPC (optional)

← Older revision		Revision as of 09:37, 10 April 2026
Line 194:		Line 194:
	DLMGROOT = $(SCPC_LIBEXT)/dl_mg		DLMGROOT = $(SCPC_LIBEXT)/dl_mg
	PSPFFTROOT = $(SCPC_LIBEXT)/pspfft		PSPFFTROOT = $(SCPC_LIBEXT)/pspfft
	INCS += -I$(DLMGROOT)/~~lib~~		INCS += -I$(DLMGROOT)/include
	INCS += -I$(PSPFFTROOT)/include		INCS += -I$(PSPFFTROOT)/include
	LLIBS += -L$(DLMGROOT)/lib -ldlmg		LLIBS += -L$(DLMGROOT)/lib -ldlmg

Wolloch: /* Others */

2026-03-23T08:38:00Z

Others

← Older revision		Revision as of 08:38, 23 March 2026
Line 43:		Line 43:
	* [[makefile.include.fujitsu_a64fx_omp\|makefile.include.fujitsu_a64fx_omp]]		* [[makefile.include.fujitsu_a64fx_omp\|makefile.include.fujitsu_a64fx_omp]]
	* [[makefile.include.aocc_ompi_aocl]]		* [[makefile.include.aocc_ompi_aocl]]
	* [[makefile.include.aocc_ompi_aocl_omp]]		* [[makefile.include.aocc_ompi_aocl_omp]]
			* [[makefile.include.amdflang]]
			* [[makefile.include.amdflang_omp]]

	An advanced system administrator might benefit from a more detailed discussion about the [[Precompiler options\|precompiler options]], [[Compiler options\|compiler options]], and [[Linking to libraries\|how to link libraries]].		An advanced system administrator might benefit from a more detailed discussion about the [[Precompiler options\|precompiler options]], [[Compiler options\|compiler options]], and [[Linking to libraries\|how to link libraries]].

Singraber at 13:42, 18 March 2026

2026-03-18T13:42:42Z

@@ Line 197: / Line 197: @@
    LLIBS     += -L$(PSPFFTROOT)/lib -lpspfft
 == Related articles ==
 [[Installing VASP.6.X.X]],
@@ Line 203: / Line 246: @@
 [[Linking to libraries]],
 [[GPU ports of VASP]],
 [[Toolchains]],
 [[Validation tests]],

Wolloch at 08:32, 16 March 2026

2026-03-16T08:32:43Z

← Older revision		Revision as of 08:32, 16 March 2026
Line 28:		Line 28:
	* [[makefile.include.nvhpc_omp\|makefile.include.nvhpc_omp]]: CPU version parallelized using MPI + OpenMP.		* [[makefile.include.nvhpc_omp\|makefile.include.nvhpc_omp]]: CPU version parallelized using MPI + OpenMP.
	* [[makefile.include.nvhpc_ompi_mkl_omp\|makefile.include.nvhpc_ompi_mkl_omp]]: CPU version parallelized using OpenMPI + OpenMP, combined with MKL.		* [[makefile.include.nvhpc_ompi_mkl_omp\|makefile.include.nvhpc_ompi_mkl_omp]]: CPU version parallelized using OpenMPI + OpenMP, combined with MKL.
	* [[makefile.include.nvhpc_acc\|makefile.include.nvhpc_acc]]: Ported to GPUs using OpenACC, parallelized using MPI .		* [[makefile.include.nvhpc_acc\|makefile.include.nvhpc_acc]]: Ported to GPUs using [[GPU ports of VASP\|OpenACC]], parallelized using MPI .
	* [[makefile.include.nvhpc_omp_acc\|makefile.include.nvhpc_omp_acc]]: Ported to GPUs using OpenACC, parallelized using MPI + OpenMP.		* [[makefile.include.nvhpc_omp_acc\|makefile.include.nvhpc_omp_acc]]: Ported to GPUs using [[GPU ports of VASP\|OpenACC]], parallelized using MPI + OpenMP.
	* [[makefile.include.nvhpc_ompi_mkl_omp_acc\|makefile.include.nvhpc_ompi_mkl_omp_acc]]: Ported to GPUs using OpenACC, parallelized using OpenMPI + OpenMP, combined with MKL.		* [[makefile.include.nvhpc_ompi_mkl_omp_acc\|makefile.include.nvhpc_ompi_mkl_omp_acc]]: Ported to GPUs using [[GPU ports of VASP\|OpenACC]], parallelized using OpenMPI + OpenMP, combined with MKL.

	=== Cray compiler environment (CCE) for CPU and GPU ===		=== Cray compiler environment (CCE) for CPU and GPU ===
Line 202:		Line 202:
	[[Precompiler options]],		[[Precompiler options]],
	[[Linking to libraries]],		[[Linking to libraries]],
	[[~~OpenACC~~ GPU ~~port~~ of VASP]],		[[GPU ports of VASP]],
	[[Toolchains]],		[[Toolchains]],
	[[Validation tests]],		[[Validation tests]],

Wolloch: /* Archetypical files */

2026-03-10T09:43:09Z

Archetypical files

← Older revision		Revision as of 09:43, 10 March 2026
Line 8:		Line 8:
	The templates contain information such as [[Precompiler options\|precompiler options]], [[Compiler options\|compiler options]], and [[Linking to libraries\|how to link libraries]]. Choose the template based on the compiler, parallelization etc. from the list below and mind the description:		The templates contain information such as [[Precompiler options\|precompiler options]], [[Compiler options\|compiler options]], and [[Linking to libraries\|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 [https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html oneAPI ~~Base +~~ HPC ~~toolkits~~] for ~~CPUs~~===		=== Intel Composer suite and [https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html oneAPI HPC toolkit] for CPU and GPU===
	* [[makefile.include.oneapi]]		* [[makefile.include.oneapi]]: Parallelized using MPI, combined with MKL using the newer IFX compiler.
	* [[makefile.include.oneapi_omp]]		* [[makefile.include.oneapi_omp]]: Parallelized using MPI + OpenMP, combined with MKL, using the newer IFX compiler.
	* [[makefile.include.intel\|makefile.include.intel]]: Parallelized using MPI, combined with MKL.		* [[makefile.include.oneapi_omp_off]]: [[GPU ports of VASP\|OpenMP offloading]] port for Intel datacenter GPUs.
	* [[makefile.include.intel_omp\|makefile.include.intel_omp]]: Parallelized using MPI + OpenMP, combined with MKL.		* [[makefile.include.intel\|makefile.include.intel]]: Parallelized using MPI, combined with MKL, using the older IFC compiler.
	* [[makefile.include.intel_ompi_mkl_omp\|makefile.include.intel_ompi_mkl_omp]]: Parallelized using OpenMPI + OpenMP, combined with MKL.		* [[makefile.include.intel_omp\|makefile.include.intel_omp]]: Parallelized using MPI + OpenMP, combined with MKL, using the older IFC compiler.
			* [[makefile.include.intel_ompi_mkl_omp\|makefile.include.intel_ompi_mkl_omp]]: Parallelized using OpenMPI + OpenMP, combined with MKL, using the older IFC compiler.
	* [[makefile.include.intel_serial\|makefile.include.intel_serial]]: Not parallelized, strongly reduced feature-set, i.e., not suitable for production.		* [[makefile.include.intel_serial\|makefile.include.intel_serial]]: Not parallelized, strongly reduced feature-set, i.e., not suitable for production.

Line 30:		Line 31:
	* [[makefile.include.nvhpc_omp_acc\|makefile.include.nvhpc_omp_acc]]: Ported to GPUs using OpenACC, parallelized using MPI + OpenMP.		* [[makefile.include.nvhpc_omp_acc\|makefile.include.nvhpc_omp_acc]]: Ported to GPUs using OpenACC, parallelized using MPI + OpenMP.
	* [[makefile.include.nvhpc_ompi_mkl_omp_acc\|makefile.include.nvhpc_ompi_mkl_omp_acc]]: Ported to GPUs using OpenACC, parallelized using OpenMPI + OpenMP, combined with MKL.		* [[makefile.include.nvhpc_ompi_mkl_omp_acc\|makefile.include.nvhpc_ompi_mkl_omp_acc]]: Ported to GPUs using OpenACC, parallelized using OpenMPI + OpenMP, combined with MKL.

			=== Cray compiler environment (CCE) for CPU and GPU ===
			* [[makefile.include.cray]]: Parallelized using MPI for CPU
			* [[makefile.include.cray_omp]]: Parallelized using MPI + OpenMP for CPU
			* [[makefile.include.cray_omp_off]]: [[GPU ports of VASP\|OpenMP offloading]] port for AMD datacenter GPUs.

	=== Others ===		=== Others ===

Ftran at 20:15, 5 March 2026

2026-03-05T20:15:03Z

Ftran at 16:38, 5 March 2026

2026-03-05T16:38:00Z

← Older revision		Revision as of 16:38, 5 March 2026
Line 107:		Line 107:
	LLIBS += -L$(LIBBEEF_ROOT)/lib -lbeef		LLIBS += -L$(LIBBEEF_ROOT)/lib -lbeef

	=== DFT-D4 (optional)===		=== DFT-D4 and simple-DFT-D3 (optional)===
	----		----
			To link to the [[DFT-D4]] and/or [[simple-DFT-D3]] packages of van der Waals methods, install
	To link to the ~~package of van der Waals~~ [[DFT-D4]] methods, install~~, in this order:~~		* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib (must be installed before [[DFT-D4]] and [[simple-DFT-D3]])
	* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib		* the [[DFT-D4]] package from https://github.com/dftd4/dftd4, which should in principle find the mctc-lib pre-installation
	* the [[DFT-D4]] package from https://github.com/dftd4/dftd4, which should in principle find the mctc-lib installation		* the [[simple-DFT-D3]] package from https://github.com/dftd3/simple-dftd3, which should in principle find the mctc-lib pre-installation
	Then, the VASP <code>makefile.include</code> should include the following lines:		Then, the VASP <code>makefile.include</code> should include the following lines:

	CPP_OPTIONS += [[Precompiler options#-DDFTD4\|-DDFTD4]]		CPP_OPTIONS += [[Precompiler options#-DDFTD4\|-DDFTD4]]
	DFTD4_ROOT ?= /path/to/your/dft4/installation		DFTD4_ROOT ?= /path/to/your/dft4/installation
	~~MCTC_ROOT ?= /path/to/your/mctc-lib/installation~~
	LLIBS += -L$(DFTD4_ROOT)/lib64 -ldftd4 -lmulticharge		LLIBS += -L$(DFTD4_ROOT)/lib64 -ldftd4 -lmulticharge
	INCS += -I$(DFTD4_ROOT)/include		INCS += -I$(DFTD4_ROOT)/include
	~~LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib~~		CPP_OPTIONS += [[Precompiler options#-DSDFTD3\|-DSDFTD3]]
	~~INCS += -I$(MCTC_ROOT)/include~~
	~~{{NB\|important\|~~
	*The API of DFT-D4 has been modified starting with version 4.0.0. The adaptation has been made in VASP.6.6.0. Versions of DFT-D4 with the old API (v3.7.0 and older) can still be compiled with VASP.6.6.0 by using [[Precompiler options#-DDFTD4_API_V3\|-DDFTD4_API_V3]] instead of [[Precompiler options#-DDFTD4\|-DDFTD4]].
	*If the [[DFT-D4]] and [[simple-DFT-D3]] (see below) packages are both linked to VASP, then the links to the library and modules of mctc-lib in <code>makefile.include</code> should be specified only once, and at the end.}}

	~~=== simple-DFT-D3 (optional)===~~
	~~----~~

	~~To link to the [[simple-DFT-D3]] package of van der Waals DFT-D3 methods, install in this order:~~
	* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib
	* the [[simple-DFT-D3]] package from https://github.com/dftd3/simple-dftd3, which should in principle find the mctc-lib installation
	~~Then, the VASP <code>makefile.include</code> should include the following lines:~~

	CPP_OPTIONS += [[Precompiler options#-DSDFTD3\|-DSDFTD3]]
	SDFTD3_ROOT ?= /path/to/your/simple-dft3/installation		SDFTD3_ROOT ?= /path/to/your/simple-dft3/installation
	~~MCTC_ROOT ?= /path/to/your/mctc-lib/installation~~
	LLIBS += -L$(SDFTD3_ROOT)/lib64 -ls-dftd3		LLIBS += -L$(SDFTD3_ROOT)/lib64 -ls-dftd3
	INCS += -I$(SDFTD3_ROOT)/include		INCS += -I$(SDFTD3_ROOT)/include
			MCTC_ROOT ?= /path/to/your/mctc-lib/installation
	LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib		LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib
	INCS += -I$(MCTC_ROOT)/include		INCS += -I$(MCTC_ROOT)/include
			{{NB\|mind\|
	{{NB\|~~important~~\|If the [[~~simple-~~DFT-D3]] and [[DFT-D4]] ~~(see above) packages are both linked to VASP~~, ~~then the links~~ to ~~the library and modules of~~ mctc-lib ~~in <code>makefile.include</code> should be specified only once~~, and ~~at the end~~.}}		*The API of DFT-D4 has been modified starting with version 4.0.0. The adaptation has been made in VASP.6.6.0. Versions of DFT-D4 with the old API (v3.7.0 and older) can still be compiled with VASP.6.6.0 by using [[Precompiler options#-DDFTD4_API_V3\|-DDFTD4_API_V3]] instead of [[Precompiler options#-DDFTD4\|-DDFTD4]].
			*The pre-installation of mctc-lib is not strictly required. If it is not the case, then it will be installed automatically during the installation of [[DFT-D4]] and [[simple-DFT-D3]]. However, it is strongly recommended to pre-install mctc-lib, otherwise problems with the GNU compiler may occur if both [[DFT-D4]] and [[simple-DFT-D3]] are is installed.}}

	=== ELPA (optional)===		=== ELPA (optional)===

Ftran at 15:52, 5 March 2026

2026-03-05T15:52:37Z

← Older revision		Revision as of 15:52, 5 March 2026
Line 131:		Line 131:
	To link to the [[simple-DFT-D3]] package of van der Waals DFT-D3 methods, install in this order:		To link to the [[simple-DFT-D3]] package of van der Waals DFT-D3 methods, install in this order:
	* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib		* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib
	* the [[simple-DFT-D3]] package from https://github.com/dftd3/simple-dftd3		* the [[simple-DFT-D3]] package from https://github.com/dftd3/simple-dftd3, which should in principle find the mctc-lib installation
	Then, the VASP <code>makefile.include</code> should include the following lines:		Then, the VASP <code>makefile.include</code> should include the following lines:

Line 141:		Line 141:
	LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib		LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib
	INCS += -I$(MCTC_ROOT)/include		INCS += -I$(MCTC_ROOT)/include

			{{NB\|important\|If the [[simple-DFT-D3]] and [[DFT-D4]] (see above) packages are both linked to VASP, then the links to the library and modules of mctc-lib in <code>makefile.include</code> should be specified only once, and at the end.}}

	=== ELPA (optional)===		=== ELPA (optional)===

Ftran: /* DFT-D4 (optional) */

2026-03-05T15:50:29Z

DFT-D4 (optional)

← Older revision		Revision as of 15:50, 5 March 2026
Line 112:		Line 112:
	To link to the package of van der Waals [[DFT-D4]] methods, install, in this order:		To link to the package of van der Waals [[DFT-D4]] methods, install, in this order:
	* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib		* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib
	* the [[DFT-D4]] package from https://github.com/dftd4/dftd4		* the [[DFT-D4]] package from https://github.com/dftd4/dftd4, which should in principle find the mctc-lib installation
	Then, the VASP <code>makefile.include</code> should include the following lines:		Then, the VASP <code>makefile.include</code> should include the following lines:

Line 122:		Line 122:
	LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib		LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib
	INCS += -I$(MCTC_ROOT)/include		INCS += -I$(MCTC_ROOT)/include
	{{NB\|important\|The API of DFT-D4 has been modified starting with version 4.0.0. The adaptation has been made in VASP.6.6.0. Versions of DFT-D4 with the old API (v3.7.0 and older) can still be compiled with VASP.6.6.0 by using [[Precompiler options#-DDFTD4_API_V3\|-DDFTD4_API_V3]] instead of [[Precompiler options#-DDFTD4\|-DDFTD4]].}}		{{NB\|important\|
			*The API of DFT-D4 has been modified starting with version 4.0.0. The adaptation has been made in VASP.6.6.0. Versions of DFT-D4 with the old API (v3.7.0 and older) can still be compiled with VASP.6.6.0 by using [[Precompiler options#-DDFTD4_API_V3\|-DDFTD4_API_V3]] instead of [[Precompiler options#-DDFTD4\|-DDFTD4]].
			*If the [[DFT-D4]] and [[simple-DFT-D3]] (see below) packages are both linked to VASP, then the links to the library and modules of mctc-lib in <code>makefile.include</code> should be specified only once, and at the end.}}

	=== simple-DFT-D3 (optional)===		=== simple-DFT-D3 (optional)===

Ftran at 15:26, 5 March 2026

2026-03-05T15:26:06Z

← Older revision		Revision as of 15:26, 5 March 2026
Line 110:		Line 110:
	----		----

	To link to the [[DFT-D4]] ~~package~~, install, in this order:		To link to the package of van der Waals [[DFT-D4]] methods, install, in this order:
	* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib		* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib
	* the [[DFT-D4]] ~~library~~ from https://github.com/dftd4/dftd4		* the [[DFT-D4]] package from https://github.com/dftd4/dftd4
	Then, the VASP <code>makefile.include</code> should include the following lines:		Then, the VASP <code>makefile.include</code> should include the following lines:

Line 127:		Line 127:
	----		----

	To ~~include~~ the ~~library~~ [[simple-DFT-D3]] of DFT-D3 ~~van der Waals~~ methods, install the library from [https://github.com/dftd3/simple-dftd3 ~~the source on GitHub] and add the following in~~ the VASP <code>makefile.include</code>		To link to the [[simple-DFT-D3]] package of van der Waals DFT-D3 methods, install in this order:
			* the modular computation tool chain library (mctc-lib) from https://github.com/grimme-lab/mctc-lib
			* the [[simple-DFT-D3]] package from https://github.com/dftd3/simple-dftd3
			Then, the VASP <code>makefile.include</code> should include the following lines:

	CPP_OPTIONS += [[Precompiler options#-DSDFTD3\|-DSDFTD3]]		CPP_OPTIONS += [[Precompiler options#-DSDFTD3\|-DSDFTD3]]
	SDFTD3_ROOT ?= /path/to/your/simple-dft3/installation		SDFTD3_ROOT ?= /path/to/your/simple-dft3/installation
			MCTC_ROOT ?= /path/to/your/mctc-lib/installation
	LLIBS += -L$(SDFTD3_ROOT)/lib64 -ls-dftd3		LLIBS += -L$(SDFTD3_ROOT)/lib64 -ls-dftd3
	~~LLIBS += -L$(SDFTD3_ROOT)/lib64 -lmctc-lib~~
	INCS += -I$(SDFTD3_ROOT)/include		INCS += -I$(SDFTD3_ROOT)/include
	~~{{NB\|mind\| The compilation of the simple~~-~~DFTD3 source code requires a Fortran compiler supporting Fortran 2018 features.}}~~		LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib
			INCS += -I$(MCTC_ROOT)/include

	=== ELPA (optional)===		=== ELPA (optional)===

← Older revision		Revision as of 20:15, 5 March 2026
Line 115:		Line 115:
	Then, the VASP <code>makefile.include</code> should include the following lines:		Then, the VASP <code>makefile.include</code> should include the following lines:

			# DFT-D4
	CPP_OPTIONS += [[Precompiler options#-DDFTD4\|-DDFTD4]]		CPP_OPTIONS += [[Precompiler options#-DDFTD4\|-DDFTD4]]
	DFTD4_ROOT ?= /path/to/your/dft4/installation		DFTD4_ROOT ?= /path/to/your/dft4/installation
	LLIBS += -L$(DFTD4_ROOT)/lib64 -ldftd4 -lmulticharge		LLIBS += -L$(DFTD4_ROOT)/lib64 -ldftd4 -lmulticharge
	INCS += -I$(DFTD4_ROOT)/include		INCS += -I$(DFTD4_ROOT)/include
			# simple-DFT-D3
	CPP_OPTIONS += [[Precompiler options#-DSDFTD3\|-DSDFTD3]]		CPP_OPTIONS += [[Precompiler options#-DSDFTD3\|-DSDFTD3]]
	SDFTD3_ROOT ?= /path/to/your/simple-dft3/installation		SDFTD3_ROOT ?= /path/to/your/simple-dft3/installation
	LLIBS += -L$(SDFTD3_ROOT)/lib64 -ls-dftd3		LLIBS += -L$(SDFTD3_ROOT)/lib64 -ls-dftd3
	INCS += -I$(SDFTD3_ROOT)/include		INCS += -I$(SDFTD3_ROOT)/include
			# mctc-lib
	MCTC_ROOT ?= /path/to/your/mctc-lib/installation		MCTC_ROOT ?= /path/to/your/mctc-lib/installation
	LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib		LLIBS += -L$(MCTC_ROOT)/lib64 -lmctc-lib
Line 128:		Line 131:
	{{NB\|mind\|		{{NB\|mind\|
	*The API of DFT-D4 has been modified starting with version 4.0.0. The adaptation has been made in VASP.6.6.0. Versions of DFT-D4 with the old API (v3.7.0 and older) can still be compiled with VASP.6.6.0 by using [[Precompiler options#-DDFTD4_API_V3\|-DDFTD4_API_V3]] instead of [[Precompiler options#-DDFTD4\|-DDFTD4]].		*The API of DFT-D4 has been modified starting with version 4.0.0. The adaptation has been made in VASP.6.6.0. Versions of DFT-D4 with the old API (v3.7.0 and older) can still be compiled with VASP.6.6.0 by using [[Precompiler options#-DDFTD4_API_V3\|-DDFTD4_API_V3]] instead of [[Precompiler options#-DDFTD4\|-DDFTD4]].
	*The pre-installation of mctc-lib is not strictly required. If it is not the case, then it will be installed automatically during the installation of [[DFT-D4]] and [[simple-DFT-D3]]. However, it is strongly recommended to pre-install mctc-lib, otherwise problems with the GNU compiler may occur if both [[DFT-D4]] and [[simple-DFT-D3]] are is installed.}}		*The pre-installation of mctc-lib is not strictly required. If it is not the case, then it will be installed automatically during the installation of [[DFT-D4]] and [[simple-DFT-D3]]. However, it is strongly recommended to pre-install mctc-lib, otherwise problems with the GNU compiler may occur if both [[DFT-D4]] and [[simple-DFT-D3]] are installed.}}

	=== ELPA (optional)===		=== ELPA (optional)===