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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 [2021/04/03 21:11]
koudai [補足]
Line 6: Line 6:
   * XCrySDen   * XCrySDen
   * MPIでコンパイルしたFFTW3   * MPIでコンパイルしたFFTW3
 +    * FFTWをビルドする際に<nowiki>--enable-openmp</nowiki> のフラグをつけた場合はうまく行きませんでした
   * C/C++とFortranのコンパイラ。Intel Parallel Studio XE 推奨   * C/C++とFortranのコンパイラ。Intel Parallel Studio XE 推奨
  
Line 51: Line 52:
         - [Please specify whether you want to use FFTW3 (default) or FFTW2  (FFTW3 / FFTW2):] fftw3         - [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         - [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 enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter
-        - [Please specify the path of your FFTW installation (like /opt/fftw3/) or accept present choice (enter): ] 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**
         - [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
Line 81: 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)
 +<code>
 +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  -L/usr/local/fftw3/lib -lfftw3  -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/latest/include -DFFTW3 -I/usr/local/fftw3/include  -qopenmp
 +/usr/local/fftw3/lib/libfftw3.a(apiplan.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
 +/usr/local/fftw3/lib/libfftw3.a(execute-dft.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
 +/usr/local/fftw3/lib/libfftw3.a(mapflags.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
 +/usr/local/fftw3/lib/libfftw3.a(plan-dft-3d.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
 +/usr/local/fftw3/lib/libfftw3.a(plan-dft.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
 +/usr/local/fftw3/lib/libfftw3.a(plan-many-dft.o):(.eh_frame+0x11): more undefined references to `__gxx_personality_v0' follow
 +Makefile:64: recipe for target '3ddens' failed
 +make: *** [3ddens] Error 1
 +make: *** No rule to make target 'complex' Stop.
 +</code>
 +
 +
 +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<code>
 +$ ./siteconfig
 +</code>
 +  * [Selection:] O ... Compiler options
 +  * [Selection:] O ... Compiler options
 +    * 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<code>
 +Compiler options=-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -lstdc++
 +</code>
 +  
 +
  
 ==== 参考 ==== ==== 参考 ====
wien2k/インストール_19.1.txt · Last modified: 2021/06/27 22:04 (external edit)