wien2k:インストール_21.1
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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 [2022/11/30 17:53] (current) koudai [ユーザーごとの設定] |
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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/ | ||
| Line 32: | Line 32: | ||
| $ tar -xvf WIEN2k_21.1.tar | $ tar -xvf WIEN2k_21.1.tar | ||
| $ gunzip *.gz | $ gunzip *.gz | ||
| - | $ ./ | + | $ ./ |
| $ ./ | $ ./ | ||
| </ | </ | ||
| Line 46: | Line 46: | ||
| - 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 | ||
| Line 63: | Line 67: | ||
| - [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 | ||
| Line 100: | Line 104: | ||
| - Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf): evince | - Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf): evince | ||
| - Set PDFREADER to evince (Y/n): y | - Set PDFREADER to evince (Y/n): y | ||
| - | - How many cores do you want to use by default (4): (パソコンのコア数を入力。コマンドnprocで調べられる) | + | - How many cores do you want to use by default (4): (パソコンのコア数を入力) |
| - Set OMP_NUM_THREADS to コア数 (Y/n): y | - Set OMP_NUM_THREADS to コア数 (Y/n): y | ||
| - Do you want to continue (Y/n)?: y | - Do you want to continue (Y/n)?: y | ||
wien2k/インストール_21.1.1619032487.txt.gz · Last modified: 2021/06/27 22:01 (external edit)
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