wien2k:インストール_23.2
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| wien2k:インストール_23.2 [2023/04/23 17:08] – koudai | wien2k:インストール_23.2 [2023/04/23 18:21] (current) – [コンパイル（Ubuntu22.04 + WIEN2k_23.2 + Intel OneAPI 2023.1）] koudai | ||
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| Line 12: | Line 12: | ||
| できれば必要 | できれば必要 | ||
| + | * GNUPLOT | ||
| * XCrySDen | * XCrySDen | ||
| * Octave | * Octave | ||
| Line 17: | Line 18: | ||
| tcshなどはaptで手に入ります。 | tcshなどはaptで手に入ります。 | ||
| + | |||
| < | < | ||
| - | $ sudo apt install tcsh xcrysden | + | $ sudo apt install tcsh gnuplot |
| </ | </ | ||
| ====== 手順 ====== | ====== 手順 ====== | ||
| Line 27: | Line 29: | ||
| 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。 | 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（Ubuntu22.04 + WIEN2k_23.2 + Intel OneAPI 2023.1） ===== | ===== コンパイル（Ubuntu22.04 + WIEN2k_23.2 + Intel OneAPI 2023.1） ===== | ||
| Line 43: | Line 48: | ||
| </ | </ | ||
| * continue (y/n) y | * 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< | + | * コンパイルの設定を行う。[Press RETURN to continue]や[Hit Enter to continue]などはEnterを押すだけなので省略< |
| $ ./ | $ ./ | ||
| </ | </ | ||
| Line 59: | Line 64: | ||
| - 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):] Enter | + | - [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, |
| - [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):] **lib** | ||
| Line 66: | Line 71: | ||
| - [Is this correct? (Y,n):] y | - [Is this correct? (Y,n):] y | ||
| - [Selection: | - [Selection: | ||
| - | - Configure | + | - Configure |
| - [Shared Memory Architecture? | - [Shared Memory Architecture? | ||
| - [(like taskset -c). Enter N / your_specific_command: | - [(like taskset -c). Enter N / your_specific_command: | ||
| Line 74: | Line 79: | ||
| - [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 | ||
| - [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 88: | Line 92: | ||
| - Compile/ | - Compile/ | ||
| - [Selection: | - [Selection: | ||
| + | * 時間がかかります。コンピュータの性能にもよりますが一時間弱は見ておきましょう。 | ||
| - Perl Path | - Perl Path | ||
| - [Please enter the full path of the perl program:] / | - [Please enter the full path of the perl program:] / | ||
wien2k/インストール_23.2.1682237332.txt.gz · Last modified: 2023/04/23 17:08 by koudai