# Minimal compilation pipeline tar -xzf vasp.5.4.4.tar.gz cd vasp.5.4.4 cp arch/makefile.include.linux_intel makefile.include # Edit makefile.include with your settings make veryclean make all ls -la bin/
Do you need to include any like Wannier90 or VASPsol? Share public link
For this guide, we will use (compilers and MPI) and GNU as alternatives. vasp 5.4.4 installation
: Required for parallel versions (e.g., Intel MPI or OpenMPI). Numerical Libraries : BLAS & LAPACK : Basic linear algebra. ScaLAPACK : Required for parallel execution. FFTW : Handles Fast Fourier Transforms.
To compile for NVIDIA GPUs, use makefile.include.linux_intel_cuda and run make gpu . 3. Key Troubleshooting & Optimization VASP - Alliance Doc # Minimal compilation pipeline tar -xzf vasp
command to build the binaries. You can build all versions at once or individually. Purdue University : Builds all three main binaries ( : Builds the standard version for bulk systems. : Builds the Gamma-point only version for large supercells. : Builds the non-collinear version for spin-orbit coupling. Purdue University Knowledge Base: Anvil User Guide: Build your own VASP 5
make veryclean
Open your ~/.bashrc file and add the following line, replacing the path with your actual installation directory: export PATH=/path/to/vasp.5.4.4/bin:$PATH Use code with caution. Apply the changes to your current terminal session: source ~/.bashrc Use code with caution. Troubleshooting Common Compilation Issues Catastrophic Error: Cannot open source file "fftw3.f"
Expected scaling for VASP 5.4.4 on 64 cores (Intel Xeon Gold): Numerical Libraries : BLAS & LAPACK : Basic linear algebra
You should see three files: vasp_std , vasp_gam , and vasp_ncl . If you see them, your installation was successful! Step 6: Set Your Environment Variables