Toolchains: Difference between revisions
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{| class="wikitable" style="text-align: center; | |||
|- | |||
! Compilers | |||
! MPI | |||
! FFT | |||
! BLAS | |||
! LAPACK | |||
! ScaLAPACK | |||
! CUDA | |||
! HDF5 | |||
! Other | |||
! Remarks | |||
! Known issues | |||
|- | |||
| intel-oneapi-compilers-2022.0.1 || intel-oneapi-mpi-2021.5.0 || colspan="4" | intel-oneapi-mkl-2022.0.1 || - || hdf5-1.13.0 || wannier90-3.1.0 | |||
| - | |||
|- | |||
| colspan="5" | intel-parallel-studio-xe-2021.4.0 | |||
| netlib-scalapack-2.1.0 | |||
| - | |||
| hdf5-1.10.7 | |||
| wannier90-3.1.0 | |||
| - | |||
| - | |||
|- | |||
| gcc-11.2.0 || openmpi-4.1.2 || colspan="3" | intel-oneapi-mkl-2022.0.1 || netlib-scalapack-2.1.0 || - || hdf5-1.13.0 || wannier90-3.1.0<br />libxc-5.2.2 | |||
| - | |||
| - | |||
|- | |||
| gcc-11.2.0 || openmpi-4.1.2 || fftw-3.3.10 || colspan="2" | openblas-0.3.18 || netlib-scalapack-2.1.0 || - || hdf5-1.13.0 || wannier90-3.1.0<br />libxc-5.2.2 | |||
| - | |||
| - | |||
|- | |||
| 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<br />libxc-5.2.2 | |||
| On AMD CPUs<br />(Zen3) | |||
| - | |||
|- | |||
| gcc-9.3.0 | |||
| style="background-color:#f5d9da;" | openmpi-4.0.5 | |||
| fftw-3.3.8 | |||
| colspan="2" | openblas-0.3.10 | |||
| netlib-scalapack-2.1.0 | |||
| - | |||
| hdf5-1.10.7 | |||
| wannier90-3.1.0 | |||
| - | |||
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/> | |||
|- | |||
| gcc-7.5.0 | |||
| style="background-color:#f5d9da;" | openmpi-4.0.5 | |||
| colspan="3" | intel-mkl-2020.2.254 | |||
| netlib-scalapack-2.1.0 | |||
| - | |||
| hdf5-1.10.7 | |||
| wannier90-3.1.0 | |||
| - | |||
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/> | |||
|- | |||
| nvhpc-22.2<br />(OpenACC) || openmpi-4.1.2 || colspan="3" | intel-oneapi-mkl-2022.0.1 || netlib-scalapack-2.1.0 || nvhpc-22.2<br />(cuda-11.0) || hdf5-1.13.0 || wannier90-3.1.0 | |||
| On NVIDIA GPUs<br />(P100 & V100) | |||
| - | |||
|- | |||
| nvhpc-21.2<br />(OpenACC) | |||
| style="background-color:#f5d9da;" | openmpi-4.0.5</br />(CUDA-aware) | |||
| colspan="3" | intel-mkl-2020.2.254 | |||
| netlib-scalapack-2.1.0 | |||
| nvhpc-21.2<br />(cuda-11.0) | |||
| hdf5-1.10.7 | |||
| wannier90-3.1.0 | |||
| On NVIDIA GPUs<br />(P100 & V100) | |||
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/> | |||
|- | |||
| nvhpc-21.2 | |||
| style="background-color:#f5d9da;" | openmpi-4.0.5 | |||
| colspan="3" | intel-mkl-2020.2.254 | |||
| netlib-scalapack-2.1.0 | |||
| - | |||
| hdf5-1.10.7 | |||
| wannier90-3.1.0 | |||
| - | |||
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-1"/> | |||
|- | |||
| nvhpc-21.2 | |||
| style="background-color:#f5d9da;" | openmpi-4.0.5 | |||
| fftw-3.3.8 | |||
| colspan="2" | openblas-0.3.10 | |||
| netlib-scalapack-2.1.0 | |||
| - | |||
| hdf5-1.10.7 | |||
| wannier90-3.1.0 | |||
| - | |||
| style="background-color:#f5d9da;" | Memory-leak<ref name="ompi-bug-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<br />libxc-5.2.2 | |||
| On AMD CPUs<br />(Zen3) | |||
| - | |||
|- | |||
| nec-3.4.0 || nmpi-2.18.0 || colspan="3" | nlc-2.3.0 || netlib-scalapack-2.2.0 || - || - || wannier90-3.1.0 | |||
| NEC SX-Aurora TSUBASA<br />vector engine | |||
| - | |||
<!-- these toolchains were used to build the code, but not to regularly run the test suite | |||
|- | |||
| nvhpc-22.2 || openmpi-4.1.2 || colspan="3" | intel-oneapi-mkl-2022.0.1 || netlib-scalapack-2.1.0 || - || hdf5-1.13.0 || wannier90-3.1.0 | |||
| - | |||
| - | |||
|- | |||
| nvhpc-21.9 || nvhpc-21.9<br />(openmpi-3.1.5) || fftw-3.3.10 || colspan="3" | nvhpc-21.9 || - || - || - | |||
| - | |||
| - | |||
--> | |||
|} | |||
<references> | |||
<ref name="ompi-bug-1">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.</ref> | |||
</references> | |||
<!-- | |||
VASP depends on several software libraries that have to be installed on the system and compatible with each other. | VASP depends on several software libraries that have to be installed on the system and compatible with each other. | ||
This can sometimes be challenging, so that we provide a list of four compatible toolchains that have been used successfully for building and validating VASP 6.1.0 on [https://wiki.ubuntu.com/BionicBeaver/ReleaseNotes/18.04 Ubuntu Server 18.04]. | This can sometimes be challenging, so that we provide a list of four compatible toolchains that have been used successfully for building and validating VASP 6.1.0 on [https://wiki.ubuntu.com/BionicBeaver/ReleaseNotes/18.04 Ubuntu Server 18.04]. | ||
| Line 54: | Line 171: | ||
** [https://www.mpich.org/ MPICH 3.2.1] | ** [https://www.mpich.org/ MPICH 3.2.1] | ||
** [https://developer.nvidia.com/cuda-downloads CUDA 10.0] | ** [https://developer.nvidia.com/cuda-downloads CUDA 10.0] | ||
--> | |||
== Related Sections == | == Related Sections == | ||
Revision as of 13:22, 6 April 2022
| 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 | - | ||||
| intel-parallel-studio-xe-2021.4.0 | netlib-scalapack-2.1.0 | - | hdf5-1.10.7 | wannier90-3.1.0 | - | - | ||||
| 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 |
- | - | ||
| 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 |
- | - | |
| 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 |
On AMD CPUs (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 | - | 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 | - | 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 | On 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 | On 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 | - | 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 | - | 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 | NEC SX-Aurora TSUBASA vector engine |
- | ||
Related Sections
Installing VASP.6.X.X, Precompiler flags, CUDA-C GPU port of VASP, Validation tests