Toolchains: Difference between revisions

Latest revision as of 13:13, 15 October 2024

Below we list the toolchains (compilers + assorted libraries) that we have used to build and test VASP in our nightly tests during the development. Starting from VASP.6.3.0, the toolchains are listed separately for each version of VASP.

These lists of toolchains are not comprehensive. They show what we have employed on a regular basis. Other/newer versions of the compilers and libraries than those listed below will, in all probability, work just as well (or better).

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.^[1]

VASP.6.4.3

Compilers	MPI	FFT	BLAS	LAPACK	ScaLAPACK	CUDA	HDF5	Other	Remarks	Known issues
intel-oneapi-compilers-2024.0.2	intel-oneapi-mpi-2021.10.0	intel-oneapi-mkl-2023.2.0				-	hdf5-1.14.0	wannier90-3.1.0 libxc-5.2.3	Rocky Linux 8.8	-
gcc-12.3.0	openmpi-4.1.6	intel-oneapi-mkl-2023.2.0			netlib-scalapack-2.2.0	-	hdf5-1.14.0	wannier90-3.1.0 libxc-5.2.3	Rocky Linux 8.8	-
nvhpc-24.1 (OpenACC)	openmpi-4.1.6 (CUDA-aware)	intel-oneapi-mkl-2023.2.0			netlib-scalapack-2.2.0	cuda-11.8	hdf5-1.14.0	wannier90-3.1.0	Rock Linux 8.8 NVIDIA GPUs (A30)	-
aocc-4.0.0	openmpi-4.1.4	amdfftw-4.0	amdblis-4.0	amdlibflame-4.0	amdscalapack-4.0	-	hdf5-1.13.0	wannier90-3.1.0 libxc-5.2.2	On AMD CPUs (Zen3)	Reduce optimization level
nec-5.0.2	nmpi-2.25.0	nlc-3.0.0			netlib-scalapack-2.2.0	-	-	wannier90-3.1.0	Rocky Linux 8.8 NEC SX-Aurora TSUBASA vector engine	VASP >= 6.3.0^[2]

VASP.6.3.0

Compilers	MPI	FFT	BLAS	LAPACK	ScaLAPACK	CUDA	HDF5	Other	Remarks	Known issues
intel-oneapi-compilers-2022.0.1	intel-oneapi-mpi-2021.5.0	intel-oneapi-mkl-2022.0.1				-	hdf5-1.13.0	wannier90-3.1.0	Centos 8.3 Intel Broadwell	-
intel-parallel-studio-xe-2021.4.0					netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	-
gcc-11.2.0	openmpi-4.1.2	intel-oneapi-mkl-2022.0.1			netlib-scalapack-2.1.0	-	hdf5-1.13.0	wannier90-3.1.0 libxc-5.2.2	Centos 8.3 Intel Broadwell	-
gcc-11.2.0	openmpi-4.1.2	fftw-3.3.10	openblas-0.3.18		netlib-scalapack-2.1.0	-	hdf5-1.13.0	wannier90-3.1.0 libxc-5.2.2	Centos 8.3 Intel Broadwell	-
gcc-11.2.0	openmpi-4.1.2	amdfftw-3.1	amdblis-3.1	amdlibflame-3.1	amdscalapack-3.1	-	hdf5-1.13.0	wannier90-3.1.0 libxc-5.2.2	Centos 8.3 AMD Zen3	-
gcc-9.3.0	openmpi-4.0.5	fftw-3.3.8	openblas-0.3.10		netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	Memory-leak^[3]
gcc-7.5.0	openmpi-4.0.5	intel-mkl-2020.2.254			netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	Memory-leak^[3]
nvhpc-22.2 (OpenACC)	openmpi-4.1.2	intel-oneapi-mkl-2022.0.1			netlib-scalapack-2.1.0	nvhpc-22.2 (cuda-11.0)	hdf5-1.13.0	wannier90-3.1.0	Centos 8.3 NVIDIA GPUs (P100 & V100)	OpenACC + OpenMP^[4]
nvhpc-21.2 (OpenACC)	openmpi-4.0.5 (CUDA-aware)	intel-mkl-2020.2.254			netlib-scalapack-2.1.0	nvhpc-21.2 (cuda-11.0)	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 NVIDIA GPUs (P100 & V100)	Memory-leak^[3]
nvhpc-21.2	openmpi-4.0.5	intel-mkl-2020.2.254			netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	Memory-leak^[3]
nvhpc-21.2	openmpi-4.0.5	fftw-3.3.8	openblas-0.3.10		netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	Memory-leak^[3]
aocc-3.2.0	openmpi-4.1.2	amdfftw-3.1	amdblis-3.1	amdlibflame-3.1	amdscalapack-3.1	-	hdf5-1.13.0	wannier90-3.1.0 libxc-5.2.2	On AMD CPUs (Zen3)	-
nec-3.4.0	nmpi-2.18.0	nlc-2.3.0			netlib-scalapack-2.2.0	-	-	wannier90-3.1.0	Centos 8.3 NEC SX-Aurora TSUBASA vector engine	VASP >= 6.3.0^[2]

Older versions of VASP.6

Compilers	MPI	FFT	BLAS	ScaLAPACK	CUDA	HDF5	Other	Remarks	Known issues
intel-parallel-studio-xe-2021.1.1				netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	-
gcc-9.3.0	openmpi-4.0.5	fftw-3.3.8	openblas-0.3.10	netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	Memory-leak^[3] VASP >= 6.2.0^[1]
gcc-7.5.0	openmpi-4.0.5	intel-mkl-2020.2.254		netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	Memory-leak^[3]
nvhpc-21.2 (OpenACC)	openmpi-4.0.5 (CUDA-aware)	intel-mkl-2020.2.254		netlib-scalapack-2.1.0	nvhpc-21.2 (cuda-11.0)	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 NVIDIA GPUs (P100 & V100)	Memory-leak^[3]
nvhpc-21.2	openmpi-4.0.5	intel-mkl-2020.2.254		netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	Memory-leak^[3]
nvhpc-21.2	openmpi-4.0.5	fftw-3.3.8	openblas-0.3.10	netlib-scalapack-2.1.0	-	hdf5-1.10.7	wannier90-3.1.0	Centos 8.3 Intel Broadwell	Memory-leak^[3]

Footnotes and references

↑ ^a ^b 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 CONTIGUOUS construct in VASP is broken when using these compilers.
↑ ^a ^b The NEC SX-Aurora TSUBASA vector engine is supported as of VASP.6.3.0.
↑ ^a ^b ^c ^d ^e ^f ^g ^h ⁱ ^j A bug in OpenMPI versions 4.0.4-4.1.1 causes a memory leak in some ScaLAPACK calls. This mainly affects long molecular-dynamics runs. This issue is fixed as of openmpi-4.1.2.
↑ 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.

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