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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 [2021/06/27 22:04] (current)
@@ Line 6: / Line 6: @@
   * XCrySDen
   * 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
@@ Line 51: / Line 52: @@
         - [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
-        - [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 name of your FFTW library or accept present choice (enter):] Enter
@@ Line 81: / Line 81: @@
   - Temp Path
     - [Please enter the full path to your temporary directory:] /tmp
+==== 補足 ====
+FFTW3とのリンクでエラーが出ることがあります（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 ====

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