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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)
The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated with following toolchains:
- PGI (contains LAPACK, OpenMPI)
- 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