MKL_PATH = $(MKLROOT)/lib/intel64 BLAS = -L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core LAPACK = -L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core BLACS = -lmkl_blacs_intelmpi_lp64 SCALAPACK = -lmkl_scalapack_lp64 $(BLACS)
Intel ifort and icc are highly recommended.
: Improved GPU port performance and support for PGI compilers VASP - Vienna Ab initio Simulation Package Architecture
VASP 5.4.4 is typically distributed as a compressed tarball ( vasp.5.4.4.tar.gz ). Navigate to your desired installation directory and extract the files: vasp 5.4.4 installation
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).
Add the recommended -heap-arrays flag to avoid stack issues.
Offers the highest performance via the Intel Fortran Compiler ( ifort or ifx ), Intel MPI, and the Intel Math Kernel Library (MKL) which handles BLAS, LAPACK, and FFTW natively. GPU Support: If compiling for GPUs, use arch/makefile
Check the OUTCAR file for:
VASP requires a license to access source files from the VASP Portal. Most users compile using the suite (formerly Parallel Studio) because it includes the necessary Fortran compilers (ifort), MPI wrappers (mpiifort), and math libraries (MKL). 2. Installation Workflow
Intel Math Kernel Library (MKL) OR OpenBLAS / LAPACK + ScaLAPACK. Using multiple cores (e
Do you need to include any like Wannier90 or VASPsol? Share public link
Installing VASP 5.4.4 is a detailed but manageable process that rewards careful preparation and systematic troubleshooting. By understanding the role of each dependency, properly configuring the makefile.include , and knowing how to interpret common errors, you can successfully build a high-performance installation tailored to your specific system, whether it's a personal workstation or a large HPC cluster.