![]() ![]() Step 3: Make Build VASP with make DEPS=1 -jN where DEPS=1 -jN is optional and selects the parallel mode of make with N being the number of jobs you want to run, and corresponds to std, gam, ncl or all. ![]() makefile.include Adapt your makefile.include file to your system and select optional features. Step 2: Prepare makefile.include Create a makefile.include starting from a template in /path/to/vasp.x.x.x/arch that resembles your system: cp arch/_choice. Install VASP Step 1: Download Download the source code of VASP from the VASP Portal, copy it to the desired location on your machine, and unzip the file to obtain the folder /path/to/vasp.x.x.x and reveal its content. On a personal computer, i.e., your desktop machine or laptop, you may use these validated instructions. To find a combination of compilers and libraries that works, have a look at our list of validated toolchains. intel-oneapi-mpi - OpenMPI - NVIDIA HPC-SDK (comes with OpenMPI) An implementation of the Message Passing Interface (MPI).intel-oneapi-mkl - FFTW + OpenBLAS + ScaLAPACK - NVIDIA HPC-SDK (comes with OpenBLAS and ScaLAPACK) + FFTW - AOCL (for AMD CPUs) Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK.gcc - intel-oneapi-base-kit+ intel-oneapi-hpc-kit - NVIDIA HPC-SDK - AOCC (for AMD CPUs) Mind: For the OpenACC GPU port of VASP (to run on GPUs) on must use the compilers from the NVIDIA HPC-SDK (>=21.2). For instance, one of the following compiler suites: Compilers for Fortran (at least F2008 compliant), C, and C++. ![]()
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