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A寶祿計算銀蟲 (初入文壇)
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[交流]
Installing VASP.6.X.X
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Installing VASP.6.X.X Jump to navigationJump to search As a license holder, you can download the source code of VASP from the VASP Portal. If your system fulfills the requirements, you can install VASP.6.X.X by following the steps below. Contents 1Requirements 2Install VASP 2.1Step 1: Download 2.2Step 2: Prepare makefile.include 2.3Step 3: Make 2.4Step 4: Test 2.5Step 5: Install 3Subdirectories in vasp.6.x.x 4Related sections Requirements For the compilation of VASP one needs: Compilers for Fortran (at least F2008 compliant), C, and C++. For instance, one of the following compiler suites: - 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). Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK. For instance, one of the following: - intel-oneapi-mkl - FFTW + OpenBLAS + ScaLAPACK - NVIDIA HPC-SDK (comes with OpenBLAS and ScaLAPACK) + FFTW - AOCL (for AMD CPUs) An implementation of the Message Passing Interface (MPI). For instance, one of the following: - intel-oneapi-mpi - OpenMPI - NVIDIA HPC-SDK (comes with OpenMPI) To find a combination of compilers and libraries that works, have a look at our list of validated toolchains. On a personal computer, i.e., your desktop machine or laptop, you may use these validated instructions. 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. 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/makefile.include.your_choice ./makefile.include Adapt your makefile.include file to your system and select optional features. Step 3: Make Build VASP with make DEPS=1 -jN <target> 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 <target> corresponds to std, gam, ncl or all. This builds the standard, gamma-only, non-collinear or all versions of VASP. The executables are vasp_std, vasp_gam, and vasp_ncl, respectively, which are located at /path/to/vasp.X.X.X/bin/. Step 4: Test Warning: VASP.6.1.0, VASP.6.1.1, and VASP.6.1.2 have a potentially serious issue related to the test suite. Please read about it here. Run the test suite with make test to confirm the build was successful. Tip: If there are issues, the VASP Forum [installation issues] is the appropriate place to seek support. Step 5: Install Copy the executables to the system $PATH or append /path/to/vasp.x.x.x/bin/ to the environment variable with export PATH=$PATH:/path/to/vasp.x.x.x/bin for instance in your ~/.bashrc. Subdirectories in vasp.6.x.x The build system of VASP (as of versions >= 5.4.1) comprises the following subdirectories: vasp.x.x.x (root directory) | ------------------------------------------------ | | | | | | arch bin build src testsuite tools | ------------- | | | lib parser fftlib /path/to/vasp.x.x.x/ Holds the high-level makefile and several subdirectories. /path/to/vasp.x.x.x/src Holds the source files of VASP and a low-level makefile. /path/to/vasp.x.x.x/src/lib Holds the source of the VASP library (used to be vasp.X.lib) and a low-level makefile. /path/to/vasp.x.x.x/src/parser Holds the source of the LOCPROJ parser (as of versions >= 5.4.4) and a low-level makefile. /path/to/vasp.x.x.x/src/fftlib Holds the source of the fftlib library that may be used to cache fftw plans. /path/to/vasp.x.x.x/arch Holds a collection of makefile.include.* files. /path/to/vasp.x.x.x/build The different versions of VASP, i.e., the standard, gamma-only, non-collinear versions will be built in separate subdirectories of this directory. /path/to/vasp.x.x.x/bin Here make will store the executables. /path/to/vasp.x.x.x/testsuite Holds a suite of correctness tests to check your build. /path/to/vasp.x.x.x/tools Holds several python scripts related to the use of HDF5 input/output files. |
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