wien2k:インストール_19.1
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wien2k:インストール_19.1 [2019/07/11 19:36] koudai [ユーザーごとの設定] |
wien2k:インストール_19.1 [2021/04/03 04:35] koudai [準備] |
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| - | ====== | + | ====== |
| 以下のソフトを事前にインストールしてください。 | 以下のソフトを事前にインストールしてください。 | ||
| Line 5: | Line 5: | ||
| * tcsh | * tcsh | ||
| * XCrySDen | * XCrySDen | ||
| - | * FFTW3（MPI版） | + | * MPIでコンパイルしたFFTW3 |
| - | * Libxc | + | * FFTWをビルドする際に< |
| * C/ | * C/ | ||
| Line 25: | Line 25: | ||
| [[http:// | [[http:// | ||
| - | * WIEN2k_19.1.tarを入手し、インストールするフォルダに入れる | + | |
| + | $ mkdir WIEN2k_19.1 | ||
| + | </ | ||
| + | | ||
| * インストールするフォルダに入って、HPの手順通りに実行するとコードが展開される< | * インストールするフォルダに入って、HPの手順通りに実行するとコードが展開される< | ||
| - | $ tar -xvf WIEN2k_17.1.tar | + | $ tar -xvf WIEN2k_19.1.tar |
| $ gunzip *.gz | $ gunzip *.gz | ||
| $ chmod +x expand_lapw | $ chmod +x expand_lapw | ||
| Line 41: | Line 44: | ||
| - [Your compiler:] ifort | - [Your compiler:] ifort | ||
| - [Your compiler:] cc (Intelコンパイラは非推奨) | - [Your compiler:] cc (Intelコンパイラは非推奨) | ||
| - | | + | |
| - | - [Would you like to use LIBXC (that you have installed)? (y, | + | - [Would you like to use LIBXC (that you have installed)? (y,N):] n |
| - | - [Do you want to automatically search for LIBXC installations? | + | - Specify FFTW settings |
| - | | + | - [Do you want to use FFTW (recommended, |
| - | - [Is this the correct directory? (Y,n):] y | + | - [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):] / |
| - | - [Do you want to use FFTW (recommended, | + | - [Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2):] fftw3 |
| - | - [Do you want to automatically search for FFTW installations? | + | - [Do you want to use a FFTW version from the list above? (Y,n):] y |
| - | - [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 enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter |
| - | - [Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2):] fftw3 | + | - [Please specify the target achitecture of your FFTW library (e.g. lib64) or accept present choice (enter): |
| - | - [Do you want to use a FFTW version from the list above? (Y,n):] y | + | - [Please specify the name of your FFTW library or accept present choice (enter):] Enter |
| - | - [Please enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter | + | - [Is this correct? (Y,n):] y |
| - | - [Please specify the target achitecture of your FFTW library (e.g. lib64) or accept present choice (enter):] lib | + | - [Selection: |
| - | - [Please specify the name of your FFTW library or accept present choice (enter):] Enter | + | |
| - | - [Is this correct? (Y,n):] y | + | |
| - | - Compiler and linker options | + | |
| - | | + | |
| - Configure Parallel Execution | - Configure Parallel Execution | ||
| - [Shared Memory Architecture? | - [Shared Memory Architecture? | ||
| Line 70: | Line 69: | ||
| - Specify ELPA settings | - Specify ELPA settings | ||
| - [Do you want to use ELPA? (y,N):] n | - [Do you want to use ELPA? (y,N):] n | ||
| + | - Configure parallel execution | ||
| - [Please specify your parallel compiler options or accept the recommendations (Enter - default)!:] Enter | - [Please specify your parallel compiler options or accept the recommendations (Enter - default)!:] Enter | ||
| - [Please specify your MPIRUN command or accept the recommendations (Enter - default)!:] Enter | - [Please specify your MPIRUN command or accept the recommendations (Enter - default)!:] Enter | ||
| Line 81: | Line 81: | ||
| - Temp Path | - Temp Path | ||
| - [Please enter the full path to your temporary directory:] /tmp | - [Please enter the full path to your temporary directory:] /tmp | ||
| + | |||
| + | |||
| + | ==== 補足 ==== | ||
| + | |||
| + | Intel OneAPI (2021) を使うとFFTW3とのリンクでエラーが出るので、コンパイラオプションに -lstdc++ を追加してください。 | ||
| + | |||
| + | |||
| ==== 参考 ==== | ==== 参考 ==== | ||
| Line 99: | Line 106: | ||
| - 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): 8 (あなたのパソコンのコア数) | + | - 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) |
| - | - Set OMP_NUM_THREADS to | + | - Set OMP_NUM_THREADS to |
| - Do you want to continue (Y/n)?: y | - Do you want to continue (Y/n)?: y | ||
| - Edit .rhosts file now? (y/N): n | - Edit .rhosts file now? (y/N): n | ||
wien2k/インストール_19.1.txt · Last modified: 2021/06/27 22:04 (external edit)
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