wien2k:インストール_21.1
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wien2k:インストール_21.1 [2021/04/22 03:48] koudai 作成 |
wien2k:インストール_21.1 [2022/11/30 17:53] (current) koudai [ユーザーごとの設定] |
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| * tcsh | * tcsh | ||
| * XCrySDen | * XCrySDen | ||
| - | * MPIでコンパイルしたFFTW3 | + | * MPIでコンパイルした[[数値計算ライブラリ: |
| * FFTWをビルドする際に< | * FFTWをビルドする際に< | ||
| * C/ | * C/ | ||
| Line 20: | Line 20: | ||
| 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（Ubuntu20.04 + WIEN2k_21.1 + Intel OneAPI 2021） ===== | + | ===== コンパイル（Ubuntu20.04 + WIEN2k_21.1 + Intel OneAPI 2021.1） ===== |
| 配布されているプログラムをコンパイルします。 | 配布されているプログラムをコンパイルします。 | ||
| Line 32: | Line 32: | ||
| $ tar -xvf WIEN2k_21.1.tar | $ tar -xvf WIEN2k_21.1.tar | ||
| $ gunzip *.gz | $ gunzip *.gz | ||
| - | $ ./ | + | $ ./ |
| $ ./ | $ ./ | ||
| </ | </ | ||
| Line 46: | Line 46: | ||
| - Specify LIBXC settings | - Specify LIBXC settings | ||
| - [Would you like to use LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. It must have been installed before)? (y,N):] n | - [Would you like to use LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. It must have been installed before)? (y,N):] n | ||
| + | * 通常はWIEN2kに実装されている交換相関汎関数で十分だが、いろいろ変えて遊びたいのであればyを指定して次のようにする（Libxcをインストールしていること） | ||
| + | - [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/lib64, /usr/local and /opt will be searched as default):] Enter | ||
| + | - [Is this the correct directory? (Y,n):] （正しければ）y | ||
| - 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): | + | - [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,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 | ||
| Line 63: | Line 67: | ||
| - [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 | + | - [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 83: | Line 87: | ||
| - | ==== 補足 ==== | ||
| - | |||
| - | Intel OneAPI (2021) を使うとFFTW3とのリンクでエラーが出るようです（以下は 3ddens でコケる例） | ||
| - | < | ||
| - | ifort -o ./3ddens modules.o fft_modules.o fftpack_helpers.o 3ddens.o setfft2.o stern.o rotdef.o rotato.o rotat.o charge.o calculate_neighbours.o ylm.o radial.o sum.o interp.o gener.o vnorm.o latgen.o rotate.o reduc.o write_xsf.o write_stm.o primitive_cell.o read_struct.o atom_sphere_dens.o | ||
| - | / | ||
| - | / | ||
| - | / | ||
| - | / | ||
| - | / | ||
| - | / | ||
| - | Makefile: | ||
| - | make: *** [3ddens] Error 1 | ||
| - | make: *** No rule to make target ' | ||
| - | </ | ||
| - | |||
| - | |||
| - | siteconfigを再び起動してコンパイラのオプションに -lstdc++ を追加してください。 | ||
| - | |||
| - | * siteconfigを実行します< | ||
| - | $ ./ | ||
| - | </ | ||
| - | * [Selection: | ||
| - | * [Selection: | ||
| - | * コンパイラオプションの最後に -lstdc++ を追加します。例えば次のようになります< | ||
| - | Compiler options=-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/ | ||
| - | </ | ||
| - | | ||
| - | ==== 参考 ==== | ||
| - | * [[http:// | ||
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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): (パソコンのコア数を入力。コマンドnprocで調べられる) | + | - How many cores do you want to use by default (4): (パソコンのコア数を入力) |
| - Set OMP_NUM_THREADS to コア数 (Y/n): y | - Set OMP_NUM_THREADS to コア数 (Y/n): y | ||
| - Do you want to continue (Y/n)?: y | - Do you want to continue (Y/n)?: y | ||
wien2k/インストール_21.1.1619030882.txt.gz · Last modified: 2021/06/27 22:01 (external edit)
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