Toolchains

From VASP Wiki
Revision as of 15:54, 6 April 2022 by Vaspmaster (talk | contribs)

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

Compilers MPI FFT BLAS LAPACK 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]
nvhpc-21.9 nvhpc-21.9
(openmpi-3.1.5)
fftw-3.3.10 nvhpc-21.9 - - - - -

References

  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.


Related Sections

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


Contents