Inside this directory, you will find a arch folder containing several makefile.include.arch templates. These templates serve as the foundation for your build configuration. 3. Configuring the Build System
If you prefer a fully open-source stack, copy the gfortran template instead: cp arch/makefile.include.linux_gfortran ./makefile.include Use code with caution.
Load necessary modules. For example, on many HPC clusters, you might run: module load intel/2023.2.1 intelmpi/2021.9.0 .
Compilation is only half the battle. You must verify that VASP produces correct results.
Installing VASP 5.4.4 requires compiling Fortran source code, typically requiring a high-performance environment with Intel compilers or GNU compilers, along with MPI libraries. 1. Prerequisites
Adjust -DCACHE_SIZE based on your CPU's L3 cache (in KB). For a typical Xeon with 30MB L3, use -DCACHE_SIZE=30000 .
OFLAG = -O2 OFLAG_IN = $(OFLAG)
cp arch/makefile.include.linux_intel makefile.include
This defines which parts of the code to include.
cd testsuite make test
However, installing VASP is notoriously non-trivial. It requires a deep understanding of Fortran compilers, mathematical libraries, MPI parallelism, and the specific hardware architecture of your machine. This article provides a complete, battle-tested guide to compiling VASP 5.4.4 from source, covering everything from prerequisites to post-installation validation.
: Insufficient stack size limit or overly aggressive compiler optimization flags ( -O3 ).
mpirun vasp_std
