Precompiler options - Revision history

Wolloch: /* -DCRAY_MPICH */

2025-04-30T10:25:35Z

-DCRAY_MPICH

← Older revision		Revision as of 10:25, 30 April 2025
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	=== -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
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	=== -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 ==

Wolloch: /* -DSCPC */

2025-04-07T08:54:43Z

-DSCPC

← Older revision		Revision as of 08:54, 7 April 2025
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	=== -DSCPC ===		=== -DSCPC ===
	:Set this to include the self-consistent potential-correction (SCPC) method~~{{cite\|scpc:prl:21}}~~.		:Set this to include the self-consistent potential-correction (SCPC) method.
	:'''Note''' that you need to install SCPC and add it to the makefile.include.		:'''Note''' that you need to install SCPC and add it to the makefile.include.

Wolloch: /* -DSCPC */

2025-04-07T08:32:12Z

-DSCPC

← Older revision		Revision as of 08:32, 7 April 2025
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	=== -DSCPC ===		=== -DSCPC ===
	:Set this to include the self-consistent potential-correction (SCPC) method.		:Set this to include the self-consistent potential-correction (SCPC) method{{cite\|scpc:prl:21}}.
	:'''Note''' that you need to install SCPC and add it to the makefile.include.		:'''Note''' that you need to install SCPC and add it to the makefile.include.

Wolloch: /* Deprecated */

2025-03-25T12:44:08Z

Deprecated

← Older revision		Revision as of 12:44, 25 March 2025
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	== Deprecated ==		== Deprecated ==
	{{NB\|deprecated\| <code>-DNGZhalf</code>, <code>-DwNGZhalf</code>, <code>-DNGXhalf</code>, <code>-DwNGXhalf</code> are deprecated options. Building the standard, gamma-only, or non-collinear version of the code is specified through an additional argument to the make command as discussed in [[Installing VASP.6.X.X\|Installing VASP.6.X.X]].\|:}}		{{NB\|deprecated\| <code>-DNGZhalf</code>, <code>-DwNGZhalf</code>, <code>-DNGXhalf</code>, <code>-DwNGXhalf</code> are deprecated options. Building the standard, gamma-only, or non-collinear version of the code is specified through an additional argument to the make command as discussed in [[Installing VASP.6.X.X\|Installing VASP.6.X.X]].\|:}}

			=== -D_OPENACC ===
			{{NB\|deprecated\|This precompiler flag has been deprecated since version 6.5.0. It has been replaced by -DACC_OFFLOAD\|:}}
			:Mandatory for openACC before version 6.5.0: Activate all OpenACC-related code paths.

	=== -DUSENCCLP2P ===		=== -DUSENCCLP2P ===
	{{NB\|deprecated\|This precompiler flag has been deprecated since version 6.4.0.\|:}}		{{NB\|deprecated\|This precompiler flag has been deprecated since version 6.4.0.\|:}}

Wolloch: /* -D_OPENACC */

2025-03-25T12:43:21Z

-D_OPENACC

← Older revision		Revision as of 12:43, 25 March 2025
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	=== -DACC_OFFLOAD ===		=== -DACC_OFFLOAD ===
	:Mandatory for openACC starting from version 6.5.0: Activate all OpenACC-related code paths.		:Mandatory for openACC starting from version 6.5.0: Activate all OpenACC-related code paths.
	~~=== -D_OPENACC ===~~
	~~{{NB\|deprecated\|This precompiler flag has been deprecated since version 6.5.0. It has been replaced by -DACC_OFFLOAD\|:}}~~
	~~:Mandatory for openACC before version 6.5.0: Activate all OpenACC-related code paths.~~

	=== -DNVCUDA ===		=== -DNVCUDA ===
	:Mandatory: Activate when compiling the OpenACC offloading with the Nvidia compiler suite nvhpc (new in VASP version 6.5.0).		:Mandatory: Activate when compiling the OpenACC offloading with the Nvidia compiler suite nvhpc (new in VASP version 6.5.0).

Wolloch: /* Deprecated */

2025-03-25T12:42:55Z

Deprecated

← Older revision		Revision as of 12:42, 25 March 2025
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	== Deprecated ==		== Deprecated ==
	{{NB\|deprecated\| <code>-DNGZhalf</code>, <code>-DwNGZhalf</code>, <code>-DNGXhalf</code>, <code>-DwNGXhalf</code> are deprecated options. Building the standard, gamma-only, or non-collinear version of the code is specified through an additional argument to the make command as discussed in [[Installing VASP.6.X.X\|Installing VASP.6.X.X]].\|:}}		{{NB\|deprecated\| <code>-DNGZhalf</code>, <code>-DwNGZhalf</code>, <code>-DNGXhalf</code>, <code>-DwNGXhalf</code> are deprecated options. Building the standard, gamma-only, or non-collinear version of the code is specified through an additional argument to the make command as discussed in [[Installing VASP.6.X.X\|Installing VASP.6.X.X]].\|:}}
			=== -DUSENCCLP2P ===
			{{NB\|deprecated\|This precompiler flag has been deprecated since version 6.4.0.\|:}}
			:Optional but strongly recommended for VASP versions < 6.4.0; (requires NCCL >= 2.7.8): Use the NVIDIA Collective Communications Library (NCCL) instead of MPI for relevant instances of all-to-all operations (MPI_Alltoallv).

	=== -DnoAugXCmeta ===		=== -DnoAugXCmeta ===
	:This option was added to compute the meta-GGA contributions from the non-augmented pseudo density (instead of the augmented density). There is a condition concerning the behavior of the von-Weizsäcker kinetic energy density (calculated using the first derivative of the charge density) and the kinetic energy density computed from the orbitals ingrained into TPSS and revTPSS. This condition can be strongly violated when one augments the charge density. For the TPSS and revTPSS the functionals can become unstable in those cases. SCAN and its derivates (RSCAN, R2SCAN, etc) do not assume the aforementioned conditions to be met and remain stable for the augmented density as well so this option should not be used as it may negatively affect the final results.		:This option was added to compute the meta-GGA contributions from the non-augmented pseudo density (instead of the augmented density). There is a condition concerning the behavior of the von-Weizsäcker kinetic energy density (calculated using the first derivative of the charge density) and the kinetic energy density computed from the orbitals ingrained into TPSS and revTPSS. This condition can be strongly violated when one augments the charge density. For the TPSS and revTPSS the functionals can become unstable in those cases. SCAN and its derivates (RSCAN, R2SCAN, etc) do not assume the aforementioned conditions to be met and remain stable for the augmented density as well so this option should not be used as it may negatively affect the final results.

Wolloch: /* -DUSENCCLP2P */

2025-03-25T12:42:27Z

-DUSENCCLP2P

← Older revision		Revision as of 12:42, 25 March 2025
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	=== -DUSENCCL ===		=== -DUSENCCL ===
	:Mandatory: Use the NVIDIA Collective Communications Library (NCCL) instead of MPI for relevant instances of collective reduction operations (MPI_Allreduce).		:Mandatory: Use the NVIDIA Collective Communications Library (NCCL) instead of MPI for relevant instances of collective reduction operations (MPI_Allreduce).

	~~=== -DUSENCCLP2P ===~~
	~~{{NB\|deprecated\|This precompiler flag has been deprecated since version 6.4.0.\|:}}~~
	:Optional but strongly recommended for VASP versions < 6.4.0; (requires NCCL >= 2.7.8): Use the NVIDIA Collective Communications Library (NCCL) instead of MPI for relevant instances of all-to-all operations (MPI_Alltoallv).

	=== -Dqd_emulate ===		=== -Dqd_emulate ===

Wolloch: /* -DUSENCCLP2P */

2025-03-25T11:21:12Z

-DUSENCCLP2P

← Older revision		Revision as of 11:21, 25 March 2025
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	=== -DUSENCCLP2P ===		=== -DUSENCCLP2P ===
	:Optional but strongly recommended (requires NCCL >= 2.7.8): Use the NVIDIA Collective Communications Library (NCCL) instead of MPI for relevant instances of all-to-all operations (MPI_Alltoallv).		{{NB\|deprecated\|This precompiler flag has been deprecated since version 6.4.0.\|:}}
			:Optional but strongly recommended for VASP versions < 6.4.0; (requires NCCL >= 2.7.8): Use the NVIDIA Collective Communications Library (NCCL) instead of MPI for relevant instances of all-to-all operations (MPI_Alltoallv).

	=== -Dqd_emulate ===		=== -Dqd_emulate ===

Wolloch: /* -D_OPENACC */

2025-03-25T11:19:27Z

-D_OPENACC

← Older revision		Revision as of 11:19, 25 March 2025
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	== Specific for the OpenACC port to GPUs ==		== Specific for the OpenACC port to GPUs ==

			=== -DACC_OFFLOAD ===
			:Mandatory for openACC starting from version 6.5.0: Activate all OpenACC-related code paths.
	=== -D_OPENACC ===		=== -D_OPENACC ===
	:Mandatory: Activate all OpenACC related code paths.		{{NB\|deprecated\|This precompiler flag has been deprecated since version 6.5.0. It has been replaced by -DACC_OFFLOAD\|:}}
			:Mandatory for openACC before version 6.5.0: Activate all OpenACC-related code paths.

	=== -DNVCUDA ===		=== -DNVCUDA ===