Personal computer installation - Revision history

Singraber: /* Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4) */

2026-02-19T16:27:11Z

Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)

← Older revision		Revision as of 16:27, 19 February 2026
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	brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd		brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd
			{{NB\|important\|Since the <code>brew</code> command will install the latest available versions of the packages their version numbers may not match with the ones in the table above. Only the package versions in this table have been checked to work correctly. Please consult the [[Toolchains\|list of validated toolchains]] for known incompatibilities. To install a specific version the <code>@</code> syntax can be used, e.g., <code>brew install gfortran@14</code> will install the last <code>gfortran</code> package of the GCC 14 series.}} Make sure that all brew packages are linked to the default install location, i.e. you can run <code>brew link -n openblas</code> to check whether brew already linked all library and include files.
	~~make sure that all brew packages are linked to the default install location, i.e. you can run <code>brew link -n openblas</code> to check whether brew already linked all library and include files.~~ {{NB\|important\|Since the <code>brew</code> command will install the latest available versions of the packages their version numbers may not match with the ones in the table above. Only the package versions in this table have been checked to work correctly. Please consult the [[Toolchains\|list of validated toolchains]] for known incompatibilities. To install a specific version the <code>@</code> syntax can be used, e.g., <code>brew install gfortran@14</code> will install the last <code>gfortran</code> package of the GCC 14 series. }}

	Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu</code> template as basis for the <code>[[makefile.include]]</code>:		Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu</code> template as basis for the <code>[[makefile.include]]</code>:

Singraber: /* Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4) */

2026-02-19T16:19:37Z

Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)

← Older revision		Revision as of 16:19, 19 February 2026
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	brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd		brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd

	make sure that all brew packages are linked to the default install location, i.e. you can run <code>brew link -n openblas</code> to check whether brew already linked all library and include files. {{NB\|important\|Since the <code>brew</code> command will install the latest available versions of the packages their version numbers may not match with the ones in the table above. Only the package versions in ~~the~~ table ~~above~~ have been checked to work correctly. Please consult the [[Toolchains\|list of validated toolchains]] for known incompatibilities. To install a specific version the <code>@</code> syntax can be used, e.g., <code>brew install gfortran@14</code> will install the last <code>gfortran</code> package of the GCC 14 series. }}		make sure that all brew packages are linked to the default install location, i.e. you can run <code>brew link -n openblas</code> to check whether brew already linked all library and include files. {{NB\|important\|Since the <code>brew</code> command will install the latest available versions of the packages their version numbers may not match with the ones in the table above. Only the package versions in this table have been checked to work correctly. Please consult the [[Toolchains\|list of validated toolchains]] for known incompatibilities. To install a specific version the <code>@</code> syntax can be used, e.g., <code>brew install gfortran@14</code> will install the last <code>gfortran</code> package of the GCC 14 series. }}

	Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu</code> template as basis for the <code>[[makefile.include]]</code>:		Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu</code> template as basis for the <code>[[makefile.include]]</code>:

Singraber: /* Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4) */

2026-02-19T16:19:04Z

Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)

← Older revision		Revision as of 16:19, 19 February 2026
Line 1,033:		Line 1,033:
	brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd		brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd

	make sure that all brew packages are linked to the default install location, i.e. you can run <code>brew link -n openblas</code> to check whether brew already linked all library and include files.		make sure that all brew packages are linked to the default install location, i.e. you can run <code>brew link -n openblas</code> to check whether brew already linked all library and include files. {{NB\|important\|Since the <code>brew</code> command will install the latest available versions of the packages their version numbers may not match with the ones in the table above. Only the package versions in the table above have been checked to work correctly. Please consult the [[Toolchains\|list of validated toolchains]] for known incompatibilities. To install a specific version the <code>@</code> syntax can be used, e.g., <code>brew install gfortran@14</code> will install the last <code>gfortran</code> package of the GCC 14 series. }}

	Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu</code> template as basis for the <code>[[makefile.include]]</code>:		Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu</code> template as basis for the <code>[[makefile.include]]</code>:
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	LLIBS += -L$(BREW_ROOT)/lib -lfftw3		LLIBS += -L$(BREW_ROOT)/lib -lfftw3
	INCS += -I$(BREW_ROOT)/include </pre>		INCS += -I$(BREW_ROOT)/include </pre>
	<li>Quad precision support with ~~openmpi~~ in brew seems to be broken (test failures in GW tests). To fix this we have to link explicitly against the qd library by adding the [https://www.vasp.at/wiki/index.php/Precompiler_options#-Dqd_emulate following lines] in the makefile:		<li>Quad precision support with OpenMPI in brew seems to be broken (test failures in GW tests). To fix this we have to link explicitly against the qd library by adding the [https://www.vasp.at/wiki/index.php/Precompiler_options#-Dqd_emulate following lines] in the makefile:
	<pre>CPP_OPTIONS += -Dqd_emulate		<pre>CPP_OPTIONS += -Dqd_emulate
	LLIBS += -L$(BREW_ROOT)/lib -lqdmod		LLIBS += -L$(BREW_ROOT)/lib -lqdmod

Singraber at 15:44, 19 February 2026

2026-02-19T15:44:06Z

← Older revision		Revision as of 15:44, 19 February 2026
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	\| style="background-color:#D6F5F2; text-align:center;" \| [[#Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)\|Link]]		\| style="background-color:#D6F5F2; text-align:center;" \| [[#Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)\|Link]]
	\|}		\|}
	A <span style="background:#~~D6F5F2~~"> red</span> box background indicates that there are known issues with the used compiler/library versions (see the individual instructions for details). The table and corresponding instructions will be updated when either a new version of {{VASP}} or a major release of the operating systems is available. However, not all combinations will be tested and hence some fields will stay blank. In these cases it may still be helpful to start from instructions for close-by tested combinations.		A <span style="background:#F6D5DB"> red</span> box background indicates that there are known issues with the used compiler/library versions (see the individual instructions for details). The table and corresponding instructions will be updated when either a new version of {{VASP}} or a major release of the operating systems is available. However, not all combinations will be tested and hence some fields will stay blank. In these cases it may still be helpful to start from instructions for close-by tested combinations.


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	\|}		\|}

	These packages can be installed directly from the command line after [https:/brew.sh/ homebrew] is installed:		These packages can be installed directly from the command line after [https://brew.sh/ homebrew] is installed:

	brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd		brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd

Singraber: /* Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4) */

2026-02-19T14:57:11Z

Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)

← Older revision		Revision as of 14:57, 19 February 2026
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	===Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)===		===Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)===
	-----		-----
	VASP can be compiled on recent Apple Silicon hardware running Mac OS. First, we need to make sure that the [[Installing_VASP.6.X.X#Requirements\|prerequisites]] for building {{VASP}} are met. Here, we use the package manager [https:/brew.sh/ homebrew] to install all required dependencies:		VASP can be compiled on recent Apple Silicon hardware running Mac OS. First, we need to make sure that the [[Installing_VASP.6.X.X#Requirements\|prerequisites]] for building {{VASP}} are met. Here, we use the package manager [https://brew.sh/ homebrew] to install all required dependencies:
	{\| class="wikitable" style="text-align: center;		{\| class="wikitable" style="text-align: center;
	\|-		\|-

Schlipf: /* Building VASP 6.5.0 on Ubuntu 24.04 */

2025-03-05T08:17:06Z

Building VASP 6.5.0 on Ubuntu 24.04

← Older revision		Revision as of 08:17, 5 March 2025
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	If this fails, you may run the following command and then try again		If this fails, you may run the following command and then try again

	sudo apt-get ~~updata~~		sudo apt-get update

	Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>:		Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>:

Schlipf: /* Building VASP 6.5.0 on Ubuntu 24.04 */

2025-03-05T08:16:58Z

Building VASP 6.5.0 on Ubuntu 24.04

← Older revision		Revision as of 08:16, 5 March 2025
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	sudo apt install rsync make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev		sudo apt install rsync make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev

			If this fails, you may run the following command and then try again

			sudo apt-get updata

	Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>:		Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>:

Hampel at 20:38, 21 February 2025

2025-02-21T20:38:57Z

← Older revision		Revision as of 20:38, 21 February 2025
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	\|		\|
	\|		\|
	\| style="background-color:#~~F6D5DB~~; text-align:center;" \| [[#Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)\|Link]]		\| style="background-color:#D6F5F2; text-align:center;" \| [[#Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)\|Link]]
	\|}		\|}
	A <span style="background:#~~F6D5DB~~"> red</span> box background indicates that there are known issues with the used compiler/library versions (see the individual instructions for details). The table and corresponding instructions will be updated when either a new version of {{VASP}} or a major release of the operating systems is available. However, not all combinations will be tested and hence some fields will stay blank. In these cases it may still be helpful to start from instructions for close-by tested combinations.		A <span style="background:#D6F5F2"> red</span> box background indicates that there are known issues with the used compiler/library versions (see the individual instructions for details). The table and corresponding instructions will be updated when either a new version of {{VASP}} or a major release of the operating systems is available. However, not all combinations will be tested and hence some fields will stay blank. In these cases it may still be helpful to start from instructions for close-by tested combinations.

Hampel: /* Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4) */

2025-02-21T20:38:05Z

Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)

← Older revision		Revision as of 20:38, 21 February 2025
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	===Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)===		===Building VASP 6.5.1 on Mac OS X (Apple Silicon M1/2/3/4)===
	-----		-----
	VASP can be compiled on recent Apple Silicon hardware running Mac OS~~. However, a few tests do fail so please use the Mac version only for testing purposes~~. First, we need to make sure that the [[Installing_VASP.6.X.X#Requirements\|prerequisites]] for building {{VASP}} are met. Here, we use the package manager [https:/brew.sh/ homebrew] to install all required dependencies:		VASP can be compiled on recent Apple Silicon hardware running Mac OS. First, we need to make sure that the [[Installing_VASP.6.X.X#Requirements\|prerequisites]] for building {{VASP}} are met. Here, we use the package manager [https:/brew.sh/ homebrew] to install all required dependencies:
	{\| class="wikitable" style="text-align: center;		{\| class="wikitable" style="text-align: center;
	\|-		\|-
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	These packages can be installed directly from the command line after [https:/brew.sh/ homebrew] is installed:		These packages can be installed directly from the command line after [https:/brew.sh/ homebrew] is installed:

	brew install gfortran gcc fftw hdf5 openmpi openblas scalapack		brew install gfortran gcc fftw hdf5 openmpi openblas scalapack qd

	make sure that all brew packages are linked to the default install location, i.e. you can run <code>brew link -n openblas</code> to check whether brew already linked all library and include files.		make sure that all brew packages are linked to the default install location, i.e. you can run <code>brew link -n openblas</code> to check whether brew already linked all library and include files.
Line 1,052:		Line 1,052:
	LLIBS += -L$(BREW_ROOT)/lib -lfftw3		LLIBS += -L$(BREW_ROOT)/lib -lfftw3
	INCS += -I$(BREW_ROOT)/include </pre>		INCS += -I$(BREW_ROOT)/include </pre>
			<li>Quad precision support with openmpi in brew seems to be broken (test failures in GW tests). To fix this we have to link explicitly against the qd library by adding the [https://www.vasp.at/wiki/index.php/Precompiler_options#-Dqd_emulate following lines] in the makefile:
			<pre>CPP_OPTIONS += -Dqd_emulate
			LLIBS += -L$(BREW_ROOT)/lib -lqdmod
			INCS += -I$(BREW_ROOT)/include/qd</pre>
	<li>Enable HDF5 support by adding <code>-DVASP_HDF5</code> to the <code>CPP_OPTIONS</code> variable. Leave <code>HDF5_ROOT</code> variable commented out (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the HDF5 section:</li>		<li>Enable HDF5 support by adding <code>-DVASP_HDF5</code> to the <code>CPP_OPTIONS</code> variable. Leave <code>HDF5_ROOT</code> variable commented out (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the HDF5 section:</li>
	<pre># HDF5-support (optional but strongly recommended)		<pre># HDF5-support (optional but strongly recommended)
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	make DEPS=1 -j N		make DEPS=1 -j N

	where N is the number of threads you want to use for building. Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. OpenMP support can be enabled but there are no performance gains for standard SCF calculations. Note, that currently a few tests fail with slightly different results (within numerical error margin), so please do use the Mac compiled version with caution. Some tests may fail with segmentation faults. The Apple provided "Accelerate" LAPACK implementation does compile <code>-framework Accelerate</code> but crashes upon execution.		where N is the number of threads you want to use for building. Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. OpenMP support can be enabled but there are no performance gains for standard SCF calculations. The Apple provided "Accelerate" LAPACK implementation does compile <code>-framework Accelerate</code> but crashes upon execution.

	The hardware seems to benefit from small {{TAG\|NCORE}} and high {{TAG\|KPAR}} settings. To increase performance avoid using the efficiency cores, i.e. run VASP only with number of MPI ranks equivalent to the number of performance cores.		The hardware seems to benefit from small {{TAG\|NCORE}} and high {{TAG\|KPAR}} settings. To increase performance avoid using the efficiency cores, i.e. run VASP only with number of MPI ranks equivalent to the number of performance cores.

Csheldon at 13:41, 21 February 2025

2025-02-21T13:41:29Z

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