FC = mpif90 FCL = mpif90 -mkl=sequential CC = mpicc CXX = mpicxx Use code with caution. MKL Linear Algebra and FFTW Integration
Locate your VASP source distribution files. A complete VASP 5.4.4 setup typically consists of the main source tarball and the patch files.
Adjust for your node's core count.
(Replace the path with the actual location of your compiled vasp_std binary.) vasp 5.4.4 installation
FFTW_ROOT = /path/to/fftw-3.3.8 LLIBS = -L$(FFTW_ROOT)/lib -lfftw3
Adjust -DCACHE_SIZE based on your CPU's L3 cache (in KB). For a typical Xeon with 30MB L3, use -DCACHE_SIZE=30000 .
Before any installation can begin, you must have a valid VASP license. VASP is ; it is commercial software for which licenses are issued to individual research groups under the direction of a single professor or group leader. FC = mpif90 FCL = mpif90 -mkl=sequential CC
cd $SLURM_SUBMIT_DIR mpirun -np 256 /path/to/your/vasp.5.4.4/bin/vasp_std > vasp.out
Intel MKL (Math Kernel Library) is highly recommended for optimal performance on Intel CPUs. Build Tools: make and tar . 2. Obtaining VASP Source Code
VASP is distributed under a commercial license. After signing the license agreement, you will receive the source tarball (e.g., vasp.5.4.4.tar.gz ). Adjust for your node's core count
This comprehensive guide covers everything needed to build a stable, highly optimized, and fully operational installation of VASP 5.4.4. Prerequisites and System Requirements
Run a quick test to ensure the binaries link correctly to the dynamic libraries without immediate errors: vasp_std Use code with caution.
This compiles the vasp_std executable. It uses the standard semilocal functionals (LDA, GGA). This should complete without errors if your makefile.include is correct.
For large systems (>100 atoms), add to INCAR :
The non-collinear version required for spin-orbit coupling (SOC) calculations.