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# System prepended metadata

title: vasp安裝

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# vasp安裝
/將檔案拖進linux
tar -xzf parallel_studio_xe_2020_update4_cluster_edition.tgz //解壓縮parallel....
cd parallel_studio_xe_2020_update4_cluster_edition //進入parallel...
./install_GUI.sh //下載開啟intel GUI
//同意、下一步、勾下、下一步、下一步、輸入序號、下一步、點customize、下一步、把不要的取消、下一步、完成
gedit ~/.bashrc //打開bashrc
添加source /opt/intel/parallel_studio_xe_2020/psxevars.sh //存並關掉
cd //回到終端機
ifort -V //確認編譯機完成
cd opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/interfaces/fftw3xf //進到fftw3xf
make libintel64 //編譯
//VASP
cd //回到終端機
cd work //進到有vasp.5.4.4.tar.gz的檔案
tar -xzf vasp.5.4.4.tar.gz //解壓縮vasp.5.4.4.tar.gz
cd vasp.5.4.4/arch //進入vasp.5.4.4/arch
cp makefile.include.linux_intel/ vasp.5.4.4 //複製makefile.include.linux_intel到vasp.5.4.4資料夾
mv makefile.include.linux_intel/ makefile.include //改名成makefile.include
vim makefile.include //打開makefile.include，把OFLAG = -02後加上-xhost
按ESC、shift冒號、wq //存並離開
make all //開始編譯
cd bin //進入bin
ll //確認有沒有vasp_std
mv vasp_std/ vasp //改名vas_std
gedit ~/.bashrc //打開bashrc 
//寫上export PATH=$PATH:/work/vasp.5.4.4/bin 並存離開
//安裝完畢，開始測試
cd //回到終端機
cd work //到 work
tar -xzf benchmark.Hg.tar.gz //解壓縮benchmark.Hg.tar.gz
cd vasp.Hg //進入vasp.Hg
mv IN-short/ INCAR
mpirun -np 4 vasp //測試四核並行
vim OUTCAR //測試完成







