file to define compiler paths and library links. You should copy a template from the directory that matches your system. Purdue University For Intel Compilers + MKL cp arch/makefile.include.linux_intel makefile.include For GNU Compilers + OpenMPI cp arch/makefile.include.linux_gnu makefile.include Purdue University Optional Customization Performance FFLAGS += -march=core-avx2 to the file for modern processors. LLIBS += $(WANNIER90_HOME)/libwannier.a and update CPP_OPTIONS if you need the Wannier90 interface Purdue University 4. Compile the Executables
Essential for parallel versioning (e.g., Intel MPI or OpenMPI ). Numerical Libraries: BLAS/LAPACK: For basic linear algebra operations. ScaLAPACK: For distributed-memory parallel processing.
Hi everyone,
Before you begin, ensure your system has the necessary build environment. You will need: vasp 5.4.4 installation
tar -zxvf vasp.5.4.4.tar.gz cd vasp.5.4.4 gunzip ../patch.5.4.4.16052018.gz patch -p0 < ../patch.5.4.4.16052018 Use code with caution. 2. Configure the makefile.include
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.
To run VASP from any directory on your system, add the binary path to your environment configuration file (e.g., ~/.bashrc or ~/.bash_profile ). file to define compiler paths and library links
Compilation (example targets)
If you ran into any specific compilation errors during your setup, tell me you are using (Intel or GNU) and paste the error log snippet so we can patch your makefile.include . Share public link
The Vienna Ab Initio Simulation Package (VASP) is a premier software for quantum mechanical molecular dynamics simulations using pseudopotentials and a plane-wave basis set. Installing VASP 5.4.4 requires compiling the source code using appropriate compilers, numerical libraries, and Message Passing Interface (MPI) libraries to ensure maximum hardware performance. LLIBS += $(WANNIER90_HOME)/libwannier
For version 5.4.4, ensure the FFTW wrappers are correctly linked.
Intel Math Kernel Library (MKL) providing BLAS, LAPACK, ScaLAPACK, and BLACS.