Toolchains
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 Ubuntu Server 18.04.
Apart from a C and FORTRAN compiler, the parallel versions "vasp_std, vasp_gam, vasp_ncl" depend on four libraries:
The CUDA port of VASP does not depend on ScaLAPACK, however, a compatible CUDA toolkit is required.
The following toolchains have been tested successfully on Ubuntu Server 18.04.
- Intel Parallel Studio 2018.4.057 (contains all required libraries)
- Intel Parallel Studio 2020.0.166 (contains all required libraries)
- PGI (contains LAPACK, OpenMPI and ScaLAPACK)
- PGI 19.10
- gcc and gfortran 7.3.0
- QD 2.3.17 (quadruple precision software library)
- FFTW 3.3.6 compiled with gcc 7.3.0
- GNU + MKL
- gcc and gfortran 7.3.0
- MKL 2020.0.166 (for FFTW and LAPACK)
- OpenMPI 4.0.1
- ScaLAPACK 2.1.0
The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated with following toolchains:
- PGI (contains LAPACK, OpenMPI)
- PGI 19.10
- QD 2.3.17 (quadruple precision software library)
- CUDA 10.0
- FFTW 3.3.6 compiled with gcc 7.3.0
- Intel (contains LAPACK and FFTW)
Selected Makefiles
- A Debian based installation of VASP
- A Ubuntu based installation of VASP
- A Fedora based installation of VASP
- A CentOS based installation of VASP
- Linking gfortran with Intel MKL
Related Sections
Installing VASP.6.X.X, Precompiler flags, GPU port of VASP, Validation tests