Vasp 5.4.4 Installation __hot__ ★

help([[ VASP 5.4.4 compiled with Intel oneAPI 2023.0 ]]) local version = "5.4.4" local base = "/opt/vasp/5.4.4" prepend_path("PATH", pathJoin(base, "bin")) setenv("VASP_HOME", base) For those who need peak performance, consider these tweaks: 7.1 Profile-Guided Optimization (PGO) Compile once with profiling flags ( -prof-gen for Intel), run a short benchmark, then recompile with -prof-use . This can yield 5-10% speedups. 7.2 Cache Size Tuning Adjust -DCACHE_SIZE based on your CPU's L3 cache (in KB). For a typical Xeon with 30MB L3, use -DCACHE_SIZE=30000 . 7.3 Hybrid MPI+OpenMP Add -D_OPENMP and -qopenmp to FFLAGS, set OMP_NUM_THREADS=2 or 4 . Use with MPI processes to reduce memory bandwidth contention. 7.4 Linking Against CUDA-Aware MPI (for GPU builds) Add -DMPI_BLOCK=131072 for better GPU-MPI performance. Use NCCL (NVIDIA Collective Communications Library) by adding -DUSENCCL . Conclusion Installing VASP 5.4.4 is a rite of passage for computational materials scientists. While the process involves many moving parts – compilers, MPI, libraries, and architecture-specific flags – the result is a powerful simulation engine that can tackle problems ranging from catalytic surfaces to battery materials.

LLIBS = -lopenblas -lfftw3 -lscalapack -lmpi LLIBS = -L/usr/lib/x86_64-linux-gnu -lfftw3 -lopenblas -lscalapack vasp 5.4.4 installation

LLIBS = -acc -gpu=cc70 -cudalib=cublas,cusolver,cufft,nccl -lblas -llapack CUDA_ROOT = /opt/cuda help([[ VASP 5

cp arch/makefile.include.linux_intel makefile.include This is the heart of the installation. Below are three battle-hardened configurations. 3.1 Standard Intel oneAPI + Intel MPI + MKL Hardware: 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). For a typical Xeon with 30MB L3, use -DCACHE_SIZE=30000

sudo apt install libopenblas-dev libfftw3-dev libscalapack-openmpi-dev Then set makefile.include :

Edit makefile.include to contain:

CPP_OPTIONS = -DHOST=\"LinuxNVHPC\" -DMPI -Duse_collective -DMPI_BLOCK=8000 \ -DscaLAPACK -DCACHE_SIZE=4000 -Duse_bse_te -Dtbdyn \ -D_OPENACC -DUSENCCL -DUSENCCLP2P FC = mpif90 FCL = mpif90 CC = mpicc CXX = mpicxx