Toolchains: Difference between revisions
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| nec-3.4.0 || nmpi-2.18.0 || colspan="3" | nlc-2.3.0 || netlib-scalapack-2.2.0 || - || - || wannier90-3.1.0 | | nec-3.4.0 || nmpi-2.18.0 || colspan="3" | nlc-2.3.0 || netlib-scalapack-2.2.0 || - || - || wannier90-3.1.0 | ||
| Centos 8.3<br />NEC SX-Aurora TSUBASA<br />vector engine | | Centos 8.3<br />NEC SX-Aurora TSUBASA<br />vector engine | ||
| VASP >= 6.3.0 | | VASP >= 6.3.0<ref name="nec-aurora-support"/> | ||
<!-- these toolchains were used to build the code, but not to regularly run the test suite | <!-- these toolchains were used to build the code, but not to regularly run the test suite | ||
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<references> | <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> | <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> | ||
<ref name="nec-aurora-support">The NEC SX-Aurora TSUBASA vector engine is supported as of VASP.6.3.0.</ref> | |||
<ref name="gcc-9-support">Support for the gcc-9.X.X compilers was added in VASP.6.2.0.</ref> | <ref name="gcc-9-support">Support for the gcc-9.X.X compilers was added in VASP.6.2.0.</ref> | ||
</references> | </references> | ||
Revision as of 16:41, 6 April 2022
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] VASP >= 6.2.0[2] | |
| 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[3] | ||
Older versions of VASP.6
| 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] VASP >= 6.2.0[2] | |
| 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.
- ↑ a b Support for the gcc-9.X.X compilers was added in VASP.6.2.0.
- ↑ The NEC SX-Aurora TSUBASA vector engine is supported as of VASP.6.3.0.
Related Sections
Installing VASP.6.X.X, Precompiler flags, OpenACC GPU port of VASP, Validation tests