Vasp 5.4.4 Installation Jun 2026

Prerequisites and licensing

Note: If you are using Intel compilers, the template makefile.include.linux_intel is the standard choice.

: Fortran and C compilers (e.g., Intel ifort / icc or GNU gfortran / gcc ). vasp 5.4.4 installation

BLAS = -L$(MKL_PATH)/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK = SCALAPACK = $(MKL_PATH)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group $(MKL_PATH)/lib/intel64/libmkl_intel_lp64.a $(MKL_PATH)/lib/intel64/libmkl_core.a $(MKL_PATH)/lib/intel64/libmkl_sequential.a -Wl,--end-group -lm

module load intel/2021.4.0 module load intel-oneapi-mpi/2021.4.0 module load intel-oneapi-mkl/2021.4.0 Use code with caution. Prerequisites and licensing Note: If you are using

For those who need peak performance, consider these tweaks:

: Many users apply specific stability patches (e.g., patch.5.4.4.16052018 ) to fix known bugs in the initial 5.4.4 release. 2. Configuration ( makefile.include ) For those who need peak performance, consider these

Often caused by a stack size limit. Use ulimit -s unlimited in your submission script before running the VASP command.

In version 5.4.4, if using Intel compilers, you may need to change Library Paths: Ensure paths for or other libraries match your environment. GPU Support: If compiling for GPUs, use arch/makefile.include.linux_intel_cuda and verify the GENCODE_ARCH matches your NVIDIA card's compute capability. Read the Docs 3. Compile the Executables command to build the binaries. Using multiple cores (e.g., ) can speed up this process. Use code with caution. Copied to clipboard This command builds three main versions in the directory: VASP - Vienna Ab initio Simulation Package : Standard version for general calculations. : Gamma-point only version (faster for large cells).

Share a template script for to launch jobs.