template, and compiling the source into executable binaries. Because VASP is not public domain, you must first obtain a license from the VASP Portal 1. Prepare Environment and Dependencies
# Precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -Duse_collective -DMPI_BLOCK=8000 \ -DscaLAPACK -DCACHE_SIZE=4000 \ -Davoidalloc -Duse_bse_te \ -Dtbdyn -Dfock_dblbuf
BLAS = -L$MKLROOT/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK = $BLAS SCALAPACK = -L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
: Ensure BLAS and LAPACK paths point to your MKL or local library folders. Step 4: Build the VASP Binaries vasp 5.4.4 installation
For a significant performance boost in certain calculations, compile the GPU port.
VASP 5.4.4 requires you to specify the FFTW library path.
Missing or misconfigured linear algebra libraries (BLAS/LAPACK/ScaLAPACK). template, and compiling the source into executable binaries
gam : A version optimized specifically for calculations restricted to the Gamma-point, which runs significantly faster and uses less memory for large isolated systems (like molecules).
LLIBS = -mkl=parallel
: GCC (Gfortran), OpenMPI, and an optimized BLAS/LAPACK library (like OpenBLAS or AMD AOCL). Step 1: Extracting the Source Code Step 4: Build the VASP Binaries For a
For version 5.4.4, ensure the FFTW wrappers are correctly linked.
vasp - [Arkansas High Performace Computing Center [hpcwiki]]
VASP 5.4.4 uses a centralized configuration file called makefile.include . You must select a template from the arch/ directory that matches your system. : cp arch/makefile.include.linux_intel ./makefile.include Use code with caution. Copied to clipboard For GNU Compilers : cp arch/makefile.include.linux_gnu ./makefile.include Use code with caution. Copied to clipboard