| 查看: 1331 | 回复: 0 | |||
[交流]
Installing VASP.6.X.X
|
|
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. |
回复此楼» 猜你喜欢
深圳大学应用技术学院招聘凝聚态物理博士后
已经有124人回复
-
求助中医院临床中医中标的青年标书学习，谢谢
已经有5人回复
-
物理学I论文润色/翻译怎么收费?
已经有157人回复
-
浙大物院表面物理课题组长期招收普博及直博学生
已经有259人回复
-
【征稿】Springer Nature热电专题 Discover Materials / Discover Chemistry
已经有47人回复
-
25届硕士申请，材料计算方向
已经有2人回复
-
课题组招1-2名硕士
已经有1人回复
-
机时越来越贵之后，我把一部分 DFT 流程搬到了 AI 计算平台上
已经有0人回复
-
斯坦福大学与Elsevier世界前2%学者新排名查询
已经有0人回复
-
27申博推荐：南京航空航天大学国际前沿院光学方向招收博士生！
已经有19人回复