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wien2k:インストール_19.1 [2020/03/17 09:48] koudai [ユーザーごとの設定] |
wien2k:インストール_19.1 [2021/04/03 21:08] koudai [補足] |
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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 | + | * FFTWをビルドする際に< |
* 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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- [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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- Temp Path | - Temp Path | ||
- [Please enter the full path to your temporary directory:] /tmp | - [Please enter the full path to your temporary directory:] /tmp | ||
+ | |||
+ | |||
+ | ==== 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 ==== | ==== 参考 ==== | ||
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- 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。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 | ||