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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 [2020/07/01 20:33] koudai [条件] |
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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。 | ||
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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_17.1.tar | + | $ tar -xvf WIEN2k_19.1.tar |
$ gunzip *.gz | $ gunzip *.gz | ||
$ chmod +x expand_lapw | $ chmod +x expand_lapw | ||
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- [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? | ||
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- 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 | ||
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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 | ||