wien2k:インストール_19.1
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wien2k:インストール_19.1 [2021/04/03 02:33] 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 [2021/06/27 22:04] |
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| - | ====== 準備 ====== | ||
| - | |||
| - | 以下のソフトを事前にインストールしてください。 | ||
| - | |||
| - | * tcsh | ||
| - | * XCrySDen | ||
| - | * MPIでコンパイルしたFFTW3 | ||
| - | * C/ | ||
| - | |||
| - | tcshなどはaptで手に入ります。 | ||
| - | < | ||
| - | $ sudo apt install tcsh | ||
| - | </ | ||
| - | ====== 手順 ====== | ||
| - | |||
| - | 有料ソフトなので、当然ですが事前に購入する必要があります。 | ||
| - | |||
| - | * http:// | ||
| - | |||
| - | 商用だと50万円くらいしますが、アカデミック版は5万円くらいで買えます。 | ||
| - | ===== コンパイル（Ubuntu18.04 + WIEN2k_19.1 + Intel Parallel Studio XE 2019） ===== | ||
| - | |||
| - | 配布されているプログラムをコンパイルします。 | ||
| - | [[http:// | ||
| - | |||
| - | * インストール用のフォルダを作る< | ||
| - | $ mkdir WIEN2k_19.1 | ||
| - | </ | ||
| - | * WIEN2k_19.1.tarをインストールするフォルダに入れる | ||
| - | * 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 | ||
| - | $ gunzip *.gz | ||
| - | $ chmod +x expand_lapw | ||
| - | $ ./ | ||
| - | </ | ||
| - | * continue (y/n) y | ||
| - | * コンパイルの設定を行う。[Press RETURN to continue][Hit Enter to continue]はEnterを押すだけなので省略< | ||
| - | $ ./ | ||
| - | </ | ||
| - | - Specify a system | ||
| - | - [Selection: | ||
| - | - Specify compiler and linker options | ||
| - | - [Your compiler:] ifort | ||
| - | - [Your compiler:] cc (Intelコンパイラは非推奨) | ||
| - | - Specify LIBXC settings | ||
| - | - [Would you like to use LIBXC (that you have installed)? (y,N):] n | ||
| - | - Specify FFTW settings | ||
| - | - [Do you want to use FFTW (recommended, | ||
| - | - [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):] /usr/local/ | ||
| - | - [Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2):] fftw3 | ||
| - | - [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!:] 0 | ||
| - | - [Please specify the path of your FFTW installation (like / | ||
| - | - [Please specify the target achitecture of your FFTW library (e.g. lib64) or accept present choice (enter):] **lib** | ||
| - | - [Please specify the name of your FFTW library or accept present choice (enter):] Enter | ||
| - | - [Is this correct? (Y,n):] y | ||
| - | - [Selection: | ||
| - | - Configure Parallel Execution | ||
| - | - [Shared Memory Architecture? | ||
| - | - [(like taskset -c). Enter N / your_specific_command: | ||
| - | - [Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run finegrained parallel? ... (y/N)] y | ||
| - | - [Your compiler:] mpiifort | ||
| - | - Specify ScaLAPACK settings | ||
| - | - [Do you want to use a present ScaLAPACK installation? | ||
| - | - [Do you want to use the MKL version of ScaLAPACK? (Y,n):] y | ||
| - | - [Do you use Intel MPI? (Y,n):] y | ||
| - | - [Is this correct? (Y,n):] y | ||
| - | - Specify ELPA settings | ||
| - | - [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 MPIRUN command or accept the recommendations (Enter - default)!:] Enter | ||
| - | - [Selection: | ||
| - | - (Re-)Dimension parameters | ||
| - | - [Selection: | ||
| - | - Compile/ | ||
| - | - [Selection: | ||
| - | - Perl Path | ||
| - | - [Please enter the full path of the perl program:] / | ||
| - | - Temp Path | ||
| - | - [Please enter the full path to your temporary directory:] /tmp | ||
| - | |||
| - | ==== 参考 ==== | ||
| - | * [[http:// | ||
| - | |||
| - | |||
| - | ===== ユーザーごとの設定 ===== | ||
| - | |||
| - | $ cd / | ||
| - | $ ./ | ||
| - | |||
| - | - editor shall be: vim | ||
| - | - Set editor to vim (Y/n): y | ||
| - | - DATA directory: / | ||
| - | - Set DATA directory to / | ||
| - | - scratch directory: Enter | ||
| - | - Set scratch directory to working directory: y | ||
| - | - Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf): evince | ||
| - | - 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) | ||
| - | - Set OMP_NUM_THREADS to コア数 (Y/n): y | ||
| - | - Do you want to continue (Y/n)?: y | ||
| - | - 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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