Vasp 5.4.4 Installation Page

VASP 5.4.4 uses a template-based configuration system. You must copy a template from the directory to the root as makefile.include Knowledge Base: Anvil User Guide: Build your own VASP 5

CPP_OPTIONS = -DHOST=\"LinuxNVHPC\" -DMPI -Duse_collective -DMPI_BLOCK=8000 \ -DscaLAPACK -DCACHE_SIZE=4000 -Duse_bse_te -Dtbdyn \ -D_OPENACC -DUSENCCL -DUSENCCLP2P

# Ubuntu/Debian sudo apt update sudo apt install build-essential gfortran cmake git wget

vasp_std : The standard parallel version for general bulk calculations. vasp 5.4.4 installation

If you encounter persistent errors, consult the VASP mailing list (accessible to license holders) and your HPC support team. The VASP wiki (vasp.at) also contains up-to-date installation notes for newer compilers.

Adjust -DCACHE_SIZE based on your CPU's L3 cache (in KB). For a typical Xeon with 30MB L3, use -DCACHE_SIZE=30000 .

VASP is typically distributed as a .tar.gz archive. You must also apply the critical official patch (e.g., patch.5.4.4.16052018 ) to fix known bugs in functionals like SCAN. VASP 5

Useful references (official/community)

USE_ACCEL = no

To build the GPU-enabled version (VASP 5.4.4 supports OpenACC for NVIDIA GPUs): The VASP wiki (vasp

This step, where you prepare the makefile.include configuration file, is critical and where most issues arise. VASP's build system, introduced in version 5.4.1, relies on this file to define compilers and library paths.

Edit makefile.include with a text editor (e.g., vi or nano ). Adjust the paths to match your system environment.

Intel MKL or a combination of BLAS, LAPACK, and ScaLAPACK. FFT Library: FFTW3 (often included in Intel MKL). Step 1: Extracting the Source Code