Toolchains

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^[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^[1]
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)	-
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^[1]
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^[1]
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^[1]
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

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^[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^[1]
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^[1]
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^[1]
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^[1]

References

↑ ^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.

Related Sections

Installing VASP.6.X.X, Precompiler flags, OpenACC GPU port of VASP, Validation tests

Contents

[ompi-bug-1-1] ↑ ^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.

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