Installing VASP.6.X.X - Revision history

Wolloch at 08:41, 16 March 2026

2026-03-16T08:41:57Z

← Older revision		Revision as of 08:41, 16 March 2026
Line 206:		Line 206:
	[[Compiler options]],		[[Compiler options]],
	[[Linking to libraries]],		[[Linking to libraries]],
	[[Validation tests]]		[[Validation tests]],
			[[GPU ports of VASP]]

Wolloch at 08:41, 16 March 2026

2026-03-16T08:41:08Z

← Older revision		Revision as of 08:41, 16 March 2026
Line 13:		Line 13:
	:- [https://developer.nvidia.com/hpc-sdk NVIDIA HPC-SDK]		:- [https://developer.nvidia.com/hpc-sdk NVIDIA HPC-SDK]
	:- [https://developer.amd.com/amd-aocc AOCC] (for AMD CPUs)		:- [https://developer.amd.com/amd-aocc AOCC] (for AMD CPUs)
	{{NB\|mind\| For the [[~~OpenACC~~ GPU ~~port~~ of VASP]] ~~(to run on GPUs)~~ on must use the compilers from the [https://developer.nvidia.com/hpc-sdk NVIDIA HPC-SDK] (>{{=}}21.2).\|:}}		{{NB\|mind\| For the [[GPU ports of VASP]] on must use the compilers from the [https://developer.nvidia.com/hpc-sdk NVIDIA HPC-SDK] (>{{=}}21.2) (to run on NVIDIA GPUs), the [https://cpe.ext.hpe.com/docs/25.03/cce/index.html HPE Cray compiler environment CCE] (>{{=}} 19.0) (to run on AMD GPUs), or the Intel [https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html Intel Fortran Compiler IFX] (>{{=}}2025.3.0) (to run on Intel GPUs)\|:}}

	* Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK. For example, one of the following combinations:		* Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK. For example, one of the following combinations:

Hampel at 10:15, 12 March 2026

2026-03-12T10:15:48Z

← Older revision		Revision as of 10:15, 12 March 2026
Line 1:		Line 1:
	As a [https://vasp.at\| license holder], you can download the source code of VASP from the [https://vasp.at\| VASP Portal]. If your system fulfills the [[#Requirements \| requirements]], you can install VASP.6.X.X by following the [[#Install VASP with makefile.include\|steps below]]. There are two separate ways to install VASP:		As a [https://vasp.at\| license holder], you can download the source code of VASP from the [https://vasp.at\| VASP Portal]. If your system fulfills the [[#Requirements \| requirements]], you can install VASP.6.X.X by following the [[#Install VASP with makefile.include\|steps below]]. There are two separate ways to install VASP:
	# With the traditional ~~[[Installing_VASP.6.X.X#Install_VASP_with_makefile.include\|~~makefile.include]] templates included in the <code>/path/to/vasp.x.x.x/arch</code> directory.		# With the traditional makefile.include templates included in the <code>/path/to/vasp.x.x.x/arch</code> directory. See section [[Installing_VASP.6.X.X#Install_VASP_with_makefile.include\|Install VASP with makefile.include]].
	# Using the [[Installing_VASP.6.X.X#~~Install_VASP_with_cmake~~\|~~cmake~~]] ~~build system~~.		# Using the CMake build system. See section [[Installing_VASP.6.X.X#Install_VASP_with_CMake\|Install VASP with CMake]].

	There is a separate [[Installing_VASP.5.X.X\|guide to installing VASP.5.X.X]].		There is a separate [[Installing_VASP.5.X.X\|guide to installing VASP.5.X.X]].

Hampel at 10:07, 12 March 2026

2026-03-12T10:07:17Z

← Older revision		Revision as of 10:07, 12 March 2026
Line 1:		Line 1:
	As a [https://vasp.at\| license holder], you can download the source code of VASP from the [https://vasp.at\| VASP Portal]. If your system fulfills the [[#Requirements \| requirements]], you can install VASP.6.X.X by following the [[#Install VASP with makefile.include\|steps below]]. There are two separate ways to install VASP~~, with~~ the traditional [[Installing_VASP.6.X.X#Install_VASP_with_makefile.include\|makefile.include]] templates included in the <code>/path/to/vasp.x.x.x/arch</code> directory~~, or using~~ [[Installing_VASP.6.X.X#Install_VASP_with_cmake\|cmake]]. There is a separate [[Installing_VASP.5.X.X\|guide to installing VASP.5.X.X]].		As a [https://vasp.at\| license holder], you can download the source code of VASP from the [https://vasp.at\| VASP Portal]. If your system fulfills the [[#Requirements \| requirements]], you can install VASP.6.X.X by following the [[#Install VASP with makefile.include\|steps below]]. There are two separate ways to install VASP:
			# With the traditional [[Installing_VASP.6.X.X#Install_VASP_with_makefile.include\|makefile.include]] templates included in the <code>/path/to/vasp.x.x.x/arch</code> directory.
			# Using the [[Installing_VASP.6.X.X#Install_VASP_with_cmake\|cmake]] build system.

			There is a separate [[Installing_VASP.5.X.X\|guide to installing VASP.5.X.X]].
	== Requirements ==		== Requirements ==

Hampel at 10:04, 12 March 2026

2026-03-12T10:04:51Z

← Older revision		Revision as of 10:04, 12 March 2026
Line 1:		Line 1:
	As a [https://vasp.at\| license holder], you can download the source code of VASP from the [https://vasp.at\| VASP Portal]. If your system fulfills the [[#Requirements \| requirements]], you can install VASP.6.X.X by following the [[#Install VASP\|steps below]]. There is a separate [[Installing_VASP.5.X.X\|guide to installing VASP.5.X.X]].		As a [https://vasp.at\| license holder], you can download the source code of VASP from the [https://vasp.at\| VASP Portal]. If your system fulfills the [[#Requirements \| requirements]], you can install VASP.6.X.X by following the [[#Install VASP with makefile.include\|steps below]]. There are two separate ways to install VASP, with the traditional [[Installing_VASP.6.X.X#Install_VASP_with_makefile.include\|makefile.include]] templates included in the <code>/path/to/vasp.x.x.x/arch</code> directory, or using [[Installing_VASP.6.X.X#Install_VASP_with_cmake\|cmake]]. There is a separate [[Installing_VASP.5.X.X\|guide to installing VASP.5.X.X]].
	== Requirements ==		== Requirements ==

Hampel: /* Install VASP with CMake */

2026-03-12T09:59:11Z

Install VASP with CMake

← Older revision		Revision as of 09:59, 12 March 2026
Line 65:		Line 65:
	== Install VASP with CMake ==		== Install VASP with CMake ==

	As an alternative to the traditional Makefile-based build system, VASP can also be compiled using the [https://cmake.org/ CMake] build infrastructure provided on		As an alternative to the [[Installing_VASP.6.X.X#Install_VASP_with_makefile.include\|traditional Makefile-based build]] system, VASP can also be compiled using the [https://cmake.org/ CMake] build infrastructure provided on
	[https://github.com/vasp-dev/cmake github.com/vasp-dev/cmake]. This method configures the build automatically detecting compilers and external libraries on the fly. Requires cmake version 3.24 or later.		[https://github.com/vasp-dev/cmake github.com/vasp-dev/cmake]. This method configures the build automatically detecting compilers and external libraries on the fly. Requires cmake version 3.24 or later.

Hampel: /* Install VASP */

2026-03-12T09:58:30Z

Install VASP

← Older revision		Revision as of 09:58, 12 March 2026
Line 26:		Line 26:
	To find a combination of compilers and libraries that works, have a look at [[Toolchains\|our list of validated toolchains]]. On a personal computer, i.e., your desktop machine or laptop, you may use [[Personal computer installation\|these validated instructions]].		To find a combination of compilers and libraries that works, have a look at [[Toolchains\|our list of validated toolchains]]. On a personal computer, i.e., your desktop machine or laptop, you may use [[Personal computer installation\|these validated instructions]].

	== Install VASP ==		== Install VASP with makefile.include==

	=== Step 1: Download ===		=== Step 1: Download ===

Hampel: /* Step 5: Install */

2026-03-12T09:43:34Z

Step 5: Install

← Older revision		Revision as of 09:43, 12 March 2026
Line 61:		Line 61:
	: <pre>export PATH=$PATH:/path/to/vasp.x.x.x/bin</pre>		: <pre>export PATH=$PATH:/path/to/vasp.x.x.x/bin</pre>

	:for instance in your <code>~/.bashrc</code>. Consider also setting ulimit -s unlimited and OMP_STACKSIZE=512m before running the program (or put it in your job script / <code>~/.bashrc</code>) to ensure sufficient stack memory for each OpenMP thread (if OpenMP support was activated) and prevent segmentation faults caused by large stack allocations in the code.		:for instance in your <code>~/.bashrc</code>. Consider also setting ulimit -s unlimited and OMP_STACKSIZE=512m before running the program (or put it in your job script / <code>~/.bashrc</code>) to ensure sufficient stack memory for each OpenMP thread (if [[Precompiler_options#-D_OPENMP\|OpenMP support]] was activated) and prevent segmentation faults caused by large stack allocations in the code.

	== Install VASP with CMake ==		== Install VASP with CMake ==

Hampel: /* Step 6: Install */

2026-03-12T09:43:26Z

Step 6: Install

← Older revision		Revision as of 09:43, 12 March 2026
Line 139:		Line 139:
	</pre>		</pre>

	Alternatively, copy the generated executables to a directory included in your `$PATH`. Consider also setting ulimit -s unlimited and OMP_STACKSIZE=512m before running the program (or put it in your job script / <code>~/.bashrc</code>) to ensure sufficient stack memory for each OpenMP thread (if OpenMP support was activated) and prevent segmentation faults caused by large stack allocations in the code.		Alternatively, copy the generated executables to a directory included in your `$PATH`. Consider also setting ulimit -s unlimited and OMP_STACKSIZE=512m before running the program (or put it in your job script / <code>~/.bashrc</code>) to ensure sufficient stack memory for each OpenMP thread (if [[Precompiler_options#-D_OPENMP\|OpenMP support]] was activated) and prevent segmentation faults caused by large stack allocations in the code.

	== Subdirectories in vasp.6.x.x ==		== Subdirectories in vasp.6.x.x ==

Hampel: /* Step 5: Install */

2026-03-12T09:41:57Z

Step 5: Install

← Older revision		Revision as of 09:41, 12 March 2026
Line 61:		Line 61:
	: <pre>export PATH=$PATH:/path/to/vasp.x.x.x/bin</pre>		: <pre>export PATH=$PATH:/path/to/vasp.x.x.x/bin</pre>

	:for instance in your <code>~/.bashrc</code>. ~~You may~~ also ~~need to set <code>~~ulimit -s unlimited~~</code>~~ in your <code>~/.bashrc</code>.		:for instance in your <code>~/.bashrc</code>. Consider also setting ulimit -s unlimited and OMP_STACKSIZE=512m before running the program (or put it in your job script / <code>~/.bashrc</code>) to ensure sufficient stack memory for each OpenMP thread (if OpenMP support was activated) and prevent segmentation faults caused by large stack allocations in the code.

	== Install VASP with CMake ==		== Install VASP with CMake ==

← Older revision		Revision as of 10:15, 12 March 2026
Line 1:		Line 1:
	As a [https://vasp.at\| license holder], you can download the source code of VASP from the [https://vasp.at\| VASP Portal]. If your system fulfills the [[#Requirements \| requirements]], you can install VASP.6.X.X by following the [[#Install VASP with makefile.include\|steps below]]. There are two separate ways to install VASP:		As a [https://vasp.at\| license holder], you can download the source code of VASP from the [https://vasp.at\| VASP Portal]. If your system fulfills the [[#Requirements \| requirements]], you can install VASP.6.X.X by following the [[#Install VASP with makefile.include\|steps below]]. There are two separate ways to install VASP:
	# With the traditional ~~[[Installing_VASP.6.X.X#Install_VASP_with_makefile.include\|~~makefile.include]] templates included in the <code>/path/to/vasp.x.x.x/arch</code> directory.		# With the traditional makefile.include templates included in the <code>/path/to/vasp.x.x.x/arch</code> directory. See section [[Installing_VASP.6.X.X#Install_VASP_with_makefile.include\|Install VASP with makefile.include]].
	# Using the [[Installing_VASP.6.X.X#~~Install_VASP_with_cmake~~\|~~cmake~~]] ~~build system~~.		# Using the CMake build system. See section [[Installing_VASP.6.X.X#Install_VASP_with_CMake\|Install VASP with CMake]].

	There is a separate [[Installing_VASP.5.X.X\|guide to installing VASP.5.X.X]].		There is a separate [[Installing_VASP.5.X.X\|guide to installing VASP.5.X.X]].