Vasp 5.4.4 Installation ((new)) -

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.

: Gamma-point-only optimized version. Faster and uses significantly less memory for large structures with a single k-point.

CPU-only cluster with Intel Xeon processors. Compiler/MPI: Intel oneAPI (ifort/icx) + Intel MPI 2021. Math libraries: Intel MKL (includes BLAS, LAPACK, FFTW, scaLAPACK).

Compilation can take several minutes. You can leverage multi-core processors to speed up the process using parallel compilation flags (e.g., using 8 cores): make -j8 all Use code with caution. Step 4: Verification and Directory Structure vasp 5.4.4 installation

: Copy arch/makefile.include.linux_intel_cuda and set your CUDA_ROOT path. Troubleshooting Common Errors

wget https://registrationcenter-download.intel.com/akdlm/irc_nas/19079/l_BaseKit_p_2023.0.0.25537_offline.sh sudo sh ./l_BaseKit_p_2023.0.0.25537_offline.sh -a --silent --eula accept # Then similarly for HPC kit (includes Intel MPI and MKL)

CPP_OPTIONS= -DHOST=\"LinuxIFC\"\ -DMPI -DMPI_BLOCK=8000 \ -Duse_collective \ -DnoAugXCmeta \ -Duse_bse_te \ -Dtbdyn \ -Duse_shmem module load intel/2021

Create a test directory:

Adjust for your node's core count.

If you only require a specific version, you can compile it individually: make std make gam make ncl Use code with caution. Speeding up Compilation CPU-only cluster with Intel Xeon processors

To run VASP from any directory, add the binary path to your environment configuration file (e.g., ~/.bashrc or ~/.bash_profile ): export PATH=$HOME/vasp_build/vasp.5.4.4/bin:$PATH Use code with caution. Source the file to apply changes: source ~/.bashrc Use code with caution. 2. Verification Test Verify the installation by checking the executable version: vasp_std Use code with caution.

It's crucial to verify your VASP installation works correctly.

Intel Math Kernel Library (MKL) OR OpenBLAS / LAPACK + ScaLAPACK.