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wien2k:インストール_21.1 [2021/04/22 04:14] koudai [コンパイル(Ubuntu20.04 + WIEN2k_21.1 + Intel OneAPI 2021)] |
wien2k:インストール_21.1 [2021/04/29 15:36] koudai [準備] |
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* tcsh | * tcsh | ||
* XCrySDen | * XCrySDen | ||
- | * MPIでコンパイルしたFFTW3 | + | * MPIでコンパイルした[[数値計算ライブラリ: |
* FFTWをビルドする際に< | * FFTWをビルドする際に< | ||
* C/ | * C/ | ||
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$ tar -xvf WIEN2k_21.1.tar | $ tar -xvf WIEN2k_21.1.tar | ||
$ gunzip *.gz | $ gunzip *.gz | ||
- | $ ./ | + | $ ./ |
$ ./ | $ ./ | ||
</ | </ | ||
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- Specify LIBXC settings | - Specify LIBXC settings | ||
- [Would you like to use LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. It must have been installed before)? (y,N):] n | - [Would you like to use LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. It must have been installed before)? (y,N):] n | ||
+ | * 通常はWIEN2kに実装されている交換相関汎関数で十分だが、いろいろ変えて遊びたいのであればyを指定して次のようにする(Libxcをインストールしていること) | ||
+ | - [Do you want to automatically search for LIBXC installations? | ||
+ | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/lib64, /usr/local and /opt will be searched as default):] Enter | ||
+ | - [Is this the correct directory? (Y,n):] (正しければ)y | ||
- Specify FFTW settings | - Specify FFTW settings | ||
- [Do you want to automatically search for FFTW installations? | - [Do you want to automatically search for FFTW installations? | ||
- | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default): | + | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default): |
- [Do you want to use a FFTW version from the list above? (Y,n):] y | - [Do you want to use a FFTW version from the list above? (Y,n):] y | ||
- [Please enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter | - [Please enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter | ||
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- [Do you want to use a present ScaLAPACK installation? | - [Do you want to use a present ScaLAPACK installation? | ||
- [Do you want to use the MKL version of ScaLAPACK? (Y,n):] y | - [Do you want to use the MKL version of ScaLAPACK? (Y,n):] y | ||
- | - Please specify your MKL_TARGET_ARCH (e.g. intel64)!: intel64 | + | - [Please specify your MKL_TARGET_ARCH (e.g. intel64)!:] intel64 |
- [Do you use Intel MPI? (Y,n):] y | - [Do you use Intel MPI? (Y,n):] y | ||
- [Is this correct? (Y,n):] y | - [Is this correct? (Y,n):] y |