Toolchains
Below we list the toolchains (compilers + assorted libraries) we have used to build and test VASP in our nightly tests. Starting from VASP.6.3.0 the toolchains are listed for each version of VASP separately.
- These lists of toolchains are not comprehensive. They just shows what we have used on a regular basis. Other/newer versions of the compilers and libraries listed below will in all probability work just as well (or better). In fact we encourage using up-to-date versions of the aforementioned since compilers and libraries are continuously improved and bugs are found and fixed.
- We recommend using up-to-date versions of compilers and libraries to build older versions of VASP as well. In most cases this will not be a problem. However, in some cases the code was changed for instance to accommodate changes in the behaviour of a compiler. An example: compilation with GCC > 7.X.X is only possible as of VASP.6.2.0. The GCC compilers became more strict and do not accept certain code constructs used in older VASP versions.[1]
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[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[2] | ||
| 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[2] | ||
| 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[2] | ||
| 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[2] | |
| 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[2] 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[2] | ||
| 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[2] | ||
| 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[2] | ||
| 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[2] | |
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 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 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