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wien2k:インストール_19.1 [2019/07/17 18:11] koudai [コンパイル(Ubuntu18.04 + WIEN2k_19.1 + Intel Parallel Studio XE 2019)] |
wien2k:インストール_19.1 [2020/07/01 20:33] koudai [条件] |
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* tcsh | * tcsh | ||
* XCrySDen | * XCrySDen | ||
- | * FFTW3(MPI版) | + | * MPIでコンパイルしたFFTW3 |
- | * Libxc | + | |
* C/ | * C/ | ||
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[[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_19.1.tar | $ tar -xvf WIEN2k_19.1.tar | ||
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- [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) | ||
- Specify LIBXC settings | - Specify LIBXC settings | ||
- | - [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? | + | |
- | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default):] /opt/ | + | |
- | - [Is this the correct directory? (Y,n):] y | + | |
- Specify FFTW settings | - Specify FFTW settings | ||
- [Do you want to use FFTW (recommended, | - [Do you want to use FFTW (recommended, | ||
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- [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 | ||
- | - [Please specify the target achitecture of your FFTW library (e.g. lib64) or accept present choice (enter):] lib | + | - [Please specify the target achitecture of your FFTW library (e.g. lib64) or accept present choice (enter): |
- [Please specify the name of your FFTW library or accept present choice (enter):] Enter | - [Please specify the name of your FFTW library or accept present choice (enter):] Enter | ||
- [Is this correct? (Y,n):] y | - [Is this correct? (Y,n):] y | ||
+ | - [Selection: | ||
- Configure Parallel Execution | - Configure Parallel Execution | ||
- [Shared Memory Architecture? | - [Shared Memory Architecture? | ||
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- 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 | ||