Toolchains - Revision history

Hampel at 13:35, 10 June 2025

2025-06-10T13:35:52Z

← Older revision		Revision as of 13:35, 10 June 2025
Line 5:		Line 5:
	{{NB\|tip\|We encourage using up-to-date versions of compilers and libraries since they are continuously improved and bugs are identified and fixed.\|:}}		{{NB\|tip\|We encourage using up-to-date versions of compilers and libraries since they are continuously improved and bugs are identified and fixed.\|:}}

	* Also for older versions of VASP, we recommend using up-to-date versions of compilers and libraries. In most cases, this will not be a problem. Except in some cases, VASP code was adjusted, e.g., to accommodate changes in the behavior of a compiler. ~~Example~~: Compilation with GCC > 7.X.X is only possible as of VASP.6.2.0~~. That is because the GCC compilers became more strict and do not accept certain code constructs used in older VASP versions~~.<ref name="gcc-beyond-7-support"/>		* Also for older versions of VASP, we recommend using up-to-date versions of compilers and libraries. In most cases, this will not be a problem. Except in some cases, VASP code was adjusted, e.g., to accommodate changes in the behavior of a compiler. This happens when compilers became more strict and do not accept certain code constructs used in older VASP versions. Here are a few known examples:
			** Compilation with GCC > 7.X.X is only possible as of VASP.6.2.0 .<ref name="gcc-beyond-7-support"/>
			** Compilation with GCC > 15.X.X is currently (as of VASP.6.5.1) not possible due to changes due to dropped legacy code support in C and Fortran formatted strings.

	== VASP.6.5.0 ==		== VASP.6.5.0 ==

Singraber: /* VASP.6.4.3 */

2025-03-07T10:27:24Z

VASP.6.4.3

← Older revision		Revision as of 10:27, 7 March 2025
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	\| -		\| -
	\|-		\|-
	\| nvhpc-24.1<br />(OpenACC)		\| nvhpc-23.7<br />(OpenACC)
	\| openmpi-4.1.6</br />(CUDA-aware)		\| openmpi-4.1.6</br />(CUDA-aware)
	\| colspan="3" \| intel-oneapi-mkl-2023.2.0		\| colspan="3" \| intel-oneapi-mkl-2023.2.0

Singraber: /* VASP.6.5.0 */

2025-03-07T10:23:57Z

VASP.6.5.0

← Older revision		Revision as of 10:23, 7 March 2025
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	\| -		\| -
	\| hdf5-1.13.0		\| hdf5-1.13.0
	\| wannier90-3.1.0<br />libxc-5.2.3		\| wannier90-3.1.0<br />libxc-5.2.2
	\| Rocky Linux 8.8		\| Rocky Linux 8.8
	\| -		\| -
	\|-		\|-
	\| gcc-11.3.0		\| gcc-11.2.0
	\| openmpi-4.1.2		\| openmpi-4.1.2
	\| amdfftw/3.1		\| amdfftw/3.1
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	\|-		\|-
	\| style="background-color:#f5d9da;" \| aocc-4.0.0		\| style="background-color:#f5d9da;" \| aocc-4.0.0
	\| openmpi-4.1.4		\| openmpi-4.1.3
	\| amdfftw-4.0		\| amdfftw-4.0
	\| amdblis-4.0		\| amdblis-4.0
Line 103:		Line 103:
	\| VASP >= 6.3.0<ref name="nec-aurora-support"/>		\| VASP >= 6.3.0<ref name="nec-aurora-support"/>
	\|}		\|}


	== VASP.6.4.3 ==		== VASP.6.4.3 ==

Hampel at 09:08, 7 March 2025

2025-03-07T09:08:54Z

← Older revision		Revision as of 09:08, 7 March 2025
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	\| wannier90-3.1.0		\| wannier90-3.1.0
	\| Rock Linux 8.8<br />NVIDIA GPUs<br />(A30)		\| Rock Linux 8.8<br />NVIDIA GPUs<br />(A30)
	\| <span style=background:#f5d9da>[[Known_issues#KnownIssue32\|not working with py plugins]]</span>		\| <span style=background:#f5d9da>[[Known_issues#KnownIssue32\|not working with python plugins]]</span>
	\|-		\|-
	\| style="background-color:#f5d9da;" \| aocc-4.0.0		\| style="background-color:#f5d9da;" \| aocc-4.0.0

Hampel at 09:07, 7 March 2025

2025-03-07T09:07:06Z

@@ Line 6: / Line 6: @@
 * Also for older versions of VASP, we recommend using up-to-date versions of compilers and libraries. In most cases, this will not be a problem. Except in some cases, VASP code was adjusted, e.g., to accommodate changes in the behavior of a compiler. Example: Compilation with GCC > 7.X.X is only possible as of VASP.6.2.0. That is because the GCC compilers became more strict and do not accept certain code constructs used in older VASP versions.<ref name="gcc-beyond-7-support"/>
 == VASP.6.4.3 ==
@@ Line 22: / Line 120: @@
 ! Known issues
 |-
-| intel-oneapi-compilers-2024.0.2 || intel-oneapi-mpi-2021.10.0 || colspan="4" | intel-oneapi-mkl-2023.2.0 || - || hdf5-1.14.0 || wannier90-3.1.0<br />libxc-5.2.3
+| intel-oneapi-compilers-2024.0.2
 | Rocky Linux 8.8
 | -

Huebsch: /* Related articles */

2024-10-15T13:13:59Z

← Older revision		Revision as of 13:13, 15 October 2024
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	[[Personal computer installation]]		[[Personal computer installation]]

	~~----~~

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

Vaspmaster at 08:08, 11 April 2024

2024-04-11T08:08:08Z

← Older revision		Revision as of 08:08, 11 April 2024
Line 40:		Line 40:
	\| -		\| -
	\|-		\|-
	\| aocc-4.0.0		\| style="background-color:#f5d9da;" \| aocc-4.0.0
	\| openmpi-4.1.4		\| openmpi-4.1.4
	\| amdfftw-4.0		\| amdfftw-4.0
Line 50:		Line 50:
	\| wannier90-3.1.0<br />libxc-5.2.2		\| wannier90-3.1.0<br />libxc-5.2.2
	\| On AMD CPUs<br />(Zen3)		\| On AMD CPUs<br />(Zen3)
	\| [[Known_issues#KnownIssue11\|Reduce optimization level]]		\| <span style=background:#f5d9da>[[Known_issues#KnownIssue11\|Reduce optimization level]]</span>
	\|-		\|-
	\| nec-5.0.2		\| nec-5.0.2

Vaspmaster at 19:29, 10 April 2024

2024-04-10T19:29:13Z

← Older revision		Revision as of 19:29, 10 April 2024
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	<ref name="omp-acc-bug-1">The NVIDIA HPC-SDK versions 22.1 and 22.2 have a serious bug that prohibits the execution of the OpenACC GPU port of VASP in conjunction with OpenMP-threading. When using these compiler versions you should compile the OpenACC GPU port of VASP without OpenMP-support. This bug is fixed as of NVIDIA HPC-SDK version 22.3.</ref>		<ref name="omp-acc-bug-1">The NVIDIA HPC-SDK versions 22.1 and 22.2 have a serious bug that prohibits the execution of the OpenACC GPU port of VASP in conjunction with OpenMP-threading. When using these compiler versions you should compile the OpenACC GPU port of VASP without OpenMP-support. This bug is fixed as of NVIDIA HPC-SDK version 22.3.</ref>
	<ref name="gcc-beyond-7-support">Support for GCC > 7.X.X was added with VASP.6.2.0. Do not use GCC-8.X.X compilers: the way we use the <tt>CONTIGUOUS</tt> construct in VASP is broken when using these compilers.</ref>		<ref name="gcc-beyond-7-support">Support for GCC > 7.X.X was added with VASP.6.2.0. Do not use GCC-8.X.X compilers: the way we use the <tt>CONTIGUOUS</tt> construct in VASP is broken when using these compilers.</ref>
	<ref name="aocc4.0">AOCC > 4.0 uses a more aggressive optimization that breaks a symmetry routine at runtime if compiled ''without'' openMP support. Alternatively, the <code>makefile.include.aocc_ompi_aocl</code> can be adapted by adding <code>symlib.o</code> to the <code>OBJECTS_O1</code> line, which fixes the issue.</ref>
	</references>		</references>
	<!--		<!--

Vaspmaster: /* VASP.6.4.3 */

2024-04-10T19:27:50Z

VASP.6.4.3

← Older revision		Revision as of 19:27, 10 April 2024
Line 50:		Line 50:
	\| wannier90-3.1.0<br />libxc-5.2.2		\| wannier90-3.1.0<br />libxc-5.2.2
	\| On AMD CPUs<br />(Zen3)		\| On AMD CPUs<br />(Zen3)
	\| ~~Needs openMP support<ref name="aocc4.0"/>~~		\| [[Known_issues#KnownIssue11\|Reduce optimization level]]
	\|-		\|-
	\| nec-5.0.2		\| nec-5.0.2

Huebsch at 06:40, 10 April 2024

2024-04-10T06:40:01Z

← Older revision		Revision as of 06:40, 10 April 2024
Line 259:		Line 259:
	<ref name="omp-acc-bug-1">The NVIDIA HPC-SDK versions 22.1 and 22.2 have a serious bug that prohibits the execution of the OpenACC GPU port of VASP in conjunction with OpenMP-threading. When using these compiler versions you should compile the OpenACC GPU port of VASP without OpenMP-support. This bug is fixed as of NVIDIA HPC-SDK version 22.3.</ref>		<ref name="omp-acc-bug-1">The NVIDIA HPC-SDK versions 22.1 and 22.2 have a serious bug that prohibits the execution of the OpenACC GPU port of VASP in conjunction with OpenMP-threading. When using these compiler versions you should compile the OpenACC GPU port of VASP without OpenMP-support. This bug is fixed as of NVIDIA HPC-SDK version 22.3.</ref>
	<ref name="gcc-beyond-7-support">Support for GCC > 7.X.X was added with VASP.6.2.0. Do not use GCC-8.X.X compilers: the way we use the <tt>CONTIGUOUS</tt> construct in VASP is broken when using these compilers.</ref>		<ref name="gcc-beyond-7-support">Support for GCC > 7.X.X was added with VASP.6.2.0. Do not use GCC-8.X.X compilers: the way we use the <tt>CONTIGUOUS</tt> construct in VASP is broken when using these compilers.</ref>
	<ref name="aocc4.0">~~Since version~~ 4.0 ~~AOCC~~ uses a more aggressive optimization that breaks a symmetry routine at runtime if compiled ''without'' openMP support. ~~The~~ <code>makefile.include.aocc_ompi_aocl</code> can be adapted by adding <code>symlib.o</code> to the <code>OBJECTS_O1</code> line, which fixes the issue.</ref>		<ref name="aocc4.0">AOCC > 4.0 uses a more aggressive optimization that breaks a symmetry routine at runtime if compiled ''without'' openMP support. Alternatively, the <code>makefile.include.aocc_ompi_aocl</code> can be adapted by adding <code>symlib.o</code> to the <code>OBJECTS_O1</code> line, which fixes the issue.</ref>
	</references>		</references>
	<!--		<!--