Has anyone successfully built VASP 5.4.4 with and OpenBLAS ? I ran into undefined reference to sgemm_ even after linking OpenBLAS. Any working makefile.include would be appreciated.
module purge module load intel/2020.4 module load intelmpi/2020.4 module load mkl/2020.4 module load fftw/3.3.8-intelmpi
After successful compilation, you should see:
Upon completion, the compiled executables will be located in subdirectories under /build/ ( build/std/ , build/gam/ , build/ncl/ ) and named vasp . vasp 5.4.4 installation
make veryclean
# /etc/modulefiles/vasp/5.4.4 proc ModulesHelp puts stderr "VASP 5.4.4 with Intel MPI + MKL + FFTW"
VASP provides pre-configured architecture templates in the arch/ directory. Instead of writing a compilation configuration file ( makefile.include ) from scratch, copy an existing template that matches your system architecture to the root directory. Has anyone successfully built VASP 5
Troubleshooting tips
Comprehensive Guide to VASP 5.4.4 Installation on Linux The is a standard tool for atomic-scale materials modeling, quantum mechanical calculations, and density functional theory (DFT). While newer versions (6.x) exist, VASP 5.4.4 remains a highly stable and frequently used version in research.
For Fast Fourier Transforms (VASP includes a version, but external libraries are often preferred). module purge module load intel/2020
Using the Intel Compiler suite along with Intel MKL yields the highest execution performance for calculations on Intel-based hardware architecture. Step 1: Environment Setup Load your system's Intel OneAPI environment modules:
Before compiling, ensure your system has the required compilers and numerical libraries. VASP 5.4.4 typically requires: : Fortran (e.g., ) and C/C++. MPI Implementation : Required for parallel execution (e.g., or OpenMPI). Numerical Libraries : BLAS, LAPACK, ScaLAPACK, and FFTW (often provided by Purdue University