wien2k:インストール_19.1
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wien2k:インストール_19.1 [2019/07/17 18:11] 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 [2021/04/03 21:08] koudai [補足] |
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| Line 1: | Line 1: | ||
| - | ====== | + | ====== |
| 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。 | ||
| Line 5: | Line 5: | ||
| * 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/ | ||
| Line 25: | Line 25: | ||
| [[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 | ||
| Line 42: | Line 45: | ||
| - [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, | ||
| Line 53: | Line 53: | ||
| - [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 | ||
| - | - [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): |
| - [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? | ||
| Line 80: | Line 81: | ||
| - 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 ==== | ||
| Line 98: | Line 130: | ||
| - 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 | ||
wien2k/インストール_19.1.txt · Last modified: 2021/06/27 22:04 (external edit)
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