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howto:compile_on_windows_with_cygwin [2022/10/10 11:23] – iwaohowto:compile_on_windows_with_cygwin [2025/09/07 07:07] (current) – [3b LIBINT (optional)] iwao
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 +<note tip>We recommend to try first the [[https://ubuntu.com/tutorials/install-ubuntu-on-wsl2-on-windows-11-with-gui-support#1-overview|Windows Subsystem for Linux]] (WSL) before reaching for Cygwin.
 +Check [[howto:compile_on_windows|this howto]] for further details.
 +</note>
 +
 +
 ======How to Compile and Install CP2K on Windows with Cygwin====== ======How to Compile and Install CP2K on Windows with Cygwin======
  
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   libhdf5-devel   libhdf5-devel
 Devel Devel
 +  autoconf
 +  automake
   bison   bison
   byacc   byacc
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   gcc-fortran   gcc-fortran
   gcc-g++   gcc-g++
 +  libtool
   make   make
 GNOME GNOME
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 Source codes of most prerequisities are available not only on individual supplyers but also on [[https://www.cp2k.org/static/downloads/]].\\ Source codes of most prerequisities are available not only on individual supplyers but also on [[https://www.cp2k.org/static/downloads/]].\\
  
-====3a LIBINT (optional)====+ 
 +====3a scalapack(optional)==== 
 + 
 +Download and extract [[https://www.cp2k.org/static/downloads/scalapack-2.1.0.tgz|"scalapack-2.1.0.tgz"]].\\ 
 + 
 +Rename "SLmake.inc.example" to "SLmake.inc" in the generated "scalapack-2.1.0" directory.\\ 
 + 
 +Edit the "SLmake.inc" as follows:\\ 
 +<code> 
 +#FCFLAGS       = -O3 
 +FCFLAGS       = -O3 -w -fallow-argument-mismatch 
 +</code> 
 + 
 +Edit "BLACS/TESTING/Makefile" as follows:\\ 
 +<code> 
 +#blacstest.o : blacstest.f 
 +# $(FC) $(NOOPT) -c $*.f 
 +blacstest.o : blacstest.f 
 + $(FC) -c $(FCFLAGS) $*.f 
 +</code> 
 + 
 +Change the current directory to "scalapack-2.1.0" on the Cygwin 64 terminal  and execute "make".\\ 
 + 
 +After the "make" is completed, copy the generated "libscalapack.a" to "/usr/local/lib" because "make install" does not work.\\ 
 + 
 +====3b LIBINT (optional)====
 Download a CP2K-configured LIBINT library from [[https://github.com/cp2k/libint-cp2k|libint-cp2k]] Download a CP2K-configured LIBINT library from [[https://github.com/cp2k/libint-cp2k|libint-cp2k]]
 and extract the archive (e.g."libint-v2.6.0-cp2k-lmax-7.tgz") by using the similar way as the cp2k tarball case or something like [[https://www.7-zip.org|7-zip]].\\ and extract the archive (e.g."libint-v2.6.0-cp2k-lmax-7.tgz") by using the similar way as the cp2k tarball case or something like [[https://www.7-zip.org|7-zip]].\\
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 and so on, the "make" is successful if "libint_f.mod" is found in the "fortran" directory.\\ and so on, the "make" is successful if "libint_f.mod" is found in the "fortran" directory.\\
  
-Copy a generated file "libint-v2.6.0-cp2k-lmax-7/lib/.libs/linint2.a" and a "libint-v2.6.0-cp2k-lmax-7/include/libint2" directory manually into "Cygwin/usr/local/lib" and "Cygwin/usr/local/include" directories respectively.\\+Copy a generated file "libint-v2.6.0-cp2k-lmax-7/lib/.libs/linint2.a" and a "libint-v2.6.0-cp2k-lmax-7/include/libint2" directory manually into "(cygwin-root)/usr/local/lib" and "(cygwin-root)/usr/local/include" directories respectively. Copy "libint-v2.6.0-cp2k-lmax-7/include/libint2_params.h" into the "(cygwin-root)/usr/local/include/libint2".\\
 ("Make install" does not seem to work.)\\ ("Make install" does not seem to work.)\\
  
-In the arch file of CP2K: add <code>-D__LIBINT</code> to the DFLAGS. Add <code>-L$(LIBINT_DIR)/lib -lint2 -lstdc++</code> to LIBS and <code>-I$(LIBINT_DIR)/include</code> to FCFLAGS. lstdc++ is needed because of using the GNU C++ compiler.\\+In the arch file of CP2K: add <code>-D__LIBINT</code> to the DFLAGS. Add <code>-L/usr/local/lib -lint2 -lstdc++</code> to LIBS and <code>-I/usr/local/include</code> to FCFLAGS. lstdc++ is needed because of using the GNU C++ compiler.\\ 
 + 
 +====3c LIBXC (optional)==== 
 +The version 7.0.0 of LIBXC can be downloaded from [[https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2|CP2K Static Download Page]].\\ 
 +Download and extract "libxc-7.0.0.tar.gz2" by using the similar way as cp2k tarball case or a tool something like [[https://www.7-zip.org|7-zip]].\\
  
-====3b LIBXC (optional)==== +Autoconf, automake and libtool, which are not installed by default but are required to build LIBXC.\\
-The version 5.1.0 (or later) of LIBXC can be downloaded from [[https://www.tddft.org/programs/libxc]].\\ +
-Download and extract "libxc-5.1.0.tar.gz" by using the similar way as cp2k tarball case or something like [[https://www.7-zip.org|7-zip]].\\+
  
-Change the current directory to the "libxc-5.1.0" directory and execute the following commands on the Cygwin 64 bash terminal:\\+Change the current directory to the "libxc-7.0.0" directory and execute the following commands on the Cygwin 64 bash terminal:\\
  
 <code> <code>
-$ cd libxc-5.1.0+$ cd libxc-7.0.0
 $ export F77=gfortran $ export F77=gfortran
 +$ aclocal
 +$ autoheader
 +$ automake -c -a
 +$ libtoolize -c
 +$ touch Makefile.in
 +$ touch src/Makefile.in
 +$ touch src/maple2c/Makefile.in
 +$ touch src/maple2c/lda_exc/Makefile.in
 +$ touch src/maple2c/lda_vxc/Makefile.in
 +$ touch src/maple2c/gga_exc/Makefile.in
 +$ touch src/maple2c/gga_vxc/Makefile.in
 +$ touch src/maple2c/mgga_exc/Makefile.in
 +$ touch src/maple2c/mgga_vxc/Makefile.in
 +$ touch testsuite/Makefile.in
 +$ touch testsuite/pytest/Makefile.in
 +$ touch pkgconfig/Makefile.in
 +$ touch pylibxc/Makefile.in
 +$ touch scripts/Makefile.in
 +$ touch maple/Makefile.in
 +$ touch maple/gga_exc/Makefile.in
 +$ touch maple/gga_vxc/Makefile.in
 +$ touch maple/lda_exc/Makefile.in
 +$ touch maple/lda_vxc/Makefile.in
 +$ touch maple/mgga_exc/Makefile.in
 +$ touch maple/mgga_vxc/Makefile.in
 +$ touch cmake/Makefile.in
 +$ autoconf
 +$ autoreconf --install
 $ ./configure --prefix=/usr/local $ ./configure --prefix=/usr/local
 $ make $ make
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 In the arch file of CP2K: add <code>-D__LIBXC</code> to DFLAGS, <code>-I/usr/local/include</code> to FCFLAGS and <code>-L$/usr/local/lib -lxcf03 -lxc</code> to LIBS. In the arch file of CP2K: add <code>-D__LIBXC</code> to DFLAGS, <code>-I/usr/local/include</code> to FCFLAGS and <code>-L$/usr/local/lib -lxcf03 -lxc</code> to LIBS.
  
-====3c libxsmm(optional)=====+====3d libxsmm(optional)=====
  
 A library for matrix operations and deep learning primitives: [[https://github.com/hfp/libxsmm/]]\\ A library for matrix operations and deep learning primitives: [[https://github.com/hfp/libxsmm/]]\\
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 In the arch file of CP2K: add <code>-D__LIBXSMM</code> to enable it, with include and library paths, i.e., <code>FCFLAGS += -I/usr/local/include -D__LIBXSMM</code> and <code>LIBS += -L/usr/local/lib -lxsmmf -lxsmm -ldl</code>S\\ In the arch file of CP2K: add <code>-D__LIBXSMM</code> to enable it, with include and library paths, i.e., <code>FCFLAGS += -I/usr/local/include -D__LIBXSMM</code> and <code>LIBS += -L/usr/local/lib -lxsmmf -lxsmm -ldl</code>S\\
  
-====3d PEXSI (optional)====+====3e PEXSI (optional)====
  
 PEXSI requires parmetis, scotch, CombBLAS_bata, upcxx, symPACK and superLU_dist.\\ PEXSI requires parmetis, scotch, CombBLAS_bata, upcxx, symPACK and superLU_dist.\\
  
-===3d1 parmetis===+===3e1 parmetis===
  
 Download and extract [[http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis/parmetis-4.0.3.tar.gz|"parmetis-4.0.3.tar.gz"]].\\ Download and extract [[http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis/parmetis-4.0.3.tar.gz|"parmetis-4.0.3.tar.gz"]].\\
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 If you have an error during the "make", delete the all contents in "build" directory and try to rebuild.\\ If you have an error during the "make", delete the all contents in "build" directory and try to rebuild.\\
  
-===3d2 scotch===+===3e2 scotch===
  
 Download and extract [[https://www.cp2k.org/static/downloads/scotch_6.0.0.tar.gz|"scotch_6.0.0.tar.gz"]].\\ Download and extract [[https://www.cp2k.org/static/downloads/scotch_6.0.0.tar.gz|"scotch_6.0.0.tar.gz"]].\\
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 </code> </code>
  
-===3d3  CombBLAS_bata===+===3e3  CombBLAS_bata===
  
 Download and extract [[https://eecs.berkeley.edu/~aydin/CombBLAS_FILES/CombBLAS_beta_16_2.tgz|CombBLAS_beta_16_2.tgz]].\\ Download and extract [[https://eecs.berkeley.edu/~aydin/CombBLAS_FILES/CombBLAS_beta_16_2.tgz|CombBLAS_beta_16_2.tgz]].\\
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 </code> </code>
  
-===3d4 upcxx===+===3e4 upcxx===
  
 Download and extract [[https://bitbucket.org/berkeleylab/upcxx/downloads/upcxx-2019.9.0.tar.gz|"upcxx-2019.9.0.tar.gz"]]. Download and extract [[https://bitbucket.org/berkeleylab/upcxx/downloads/upcxx-2019.9.0.tar.gz|"upcxx-2019.9.0.tar.gz"]].
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 The successful installation will display "UPC++ successfully installed" at the end.\\ The successful installation will display "UPC++ successfully installed" at the end.\\
  
-===3d5 symPACK===+===3e5 symPACK===
  
 Download and extract [[https://github.com/symPACK/symPACK/archive/refs/tags/v2.0.1.tar.gz|"symPACK-2.0.1.tar.gz"]]. Download and extract [[https://github.com/symPACK/symPACK/archive/refs/tags/v2.0.1.tar.gz|"symPACK-2.0.1.tar.gz"]].
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 </code> </code>
  
-===3d6 superLU_dist===+===3e6 superLU_dist===
  
 Download and extract [[https://github.com/xiaoyeli/superlu_dist/archive/refs/tags/v6.1.0.tar.gz|"superlu_dist_6.1.0.tar.gz"]]. Download and extract [[https://github.com/xiaoyeli/superlu_dist/archive/refs/tags/v6.1.0.tar.gz|"superlu_dist_6.1.0.tar.gz"]].
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 $ export PARMETIS_BUILD_DIR=${HOME}/parmetis-4.0.3/build/CYGWIN_NT-10.0-x86_64 $ export PARMETIS_BUILD_DIR=${HOME}/parmetis-4.0.3/build/CYGWIN_NT-10.0-x86_64
 $ export COMBBLAS_ROOT=/usr/local/combblas $ export COMBBLAS_ROOT=/usr/local/combblas
-$ export COMBBLAS_BUILD_DIR=${HOME}/CombBLAS_beta_16_2/_build+$ export COMBBLAS_BUILD_DIR=${HOME}/CombBLAS_beta_16_2/build
 $ mkdir build $ mkdir build
 $ cd build $ cd build
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 </code> </code>
  
-Edit the following generated files after cmake and add the "-mpi" flag at the end of the line.\\+Edit the following generated files after cmake and add the "-lmpi" flag at the end of the line.\\
  
   *build/TEST/CMakeFiles/pdtest.dir/link.txt   *build/TEST/CMakeFiles/pdtest.dir/link.txt
Line 328: Line 391:
  
  
-===3d7 PEXSI===+===3e7 PEXSI===
  
 Download and extract [[https://bitbucket.org/berkeleylab/pexsi/downloads/pexsi_v1.2.0.tar.gz|"pexsi_v1.2.0.tar.gz"]]. Download and extract [[https://bitbucket.org/berkeleylab/pexsi/downloads/pexsi_v1.2.0.tar.gz|"pexsi_v1.2.0.tar.gz"]].
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 Add <code>-lpexsi -llapack -lblas -lsuperlu_dist -lparmetis -lmetis</code>, and their paths with <code>-L/usr/local/pexsi/lib</code> to LIBS.\\ Add <code>-lpexsi -llapack -lblas -lsuperlu_dist -lparmetis -lmetis</code>, and their paths with <code>-L/usr/local/pexsi/lib</code> to LIBS.\\
  
-====3e QUIP (optional)===+====3f QUIP (optional)===
  
 Download "[[https://www.cp2k.org/static/downloads/QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz|QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz]]" and extract it. Download "[[https://www.cp2k.org/static/downloads/QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz|QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz]]" and extract it.
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 In the arch file of CP2K: Add <code>-D__QUIP</code> to DFLAGS. Add <code>-lquip</code> to LIBS. Add <code>-Wl,--stack,4194304</code> to FCFLAGS, to avoid a "Exception: STATUS_STACK_OVERFLOW" error.\\ In the arch file of CP2K: Add <code>-D__QUIP</code> to DFLAGS. Add <code>-lquip</code> to LIBS. Add <code>-Wl,--stack,4194304</code> to FCFLAGS, to avoid a "Exception: STATUS_STACK_OVERFLOW" error.\\
  
-====3f spfft(optional)====+====3g spfft(optional)====
  
 Download and extract [[https://github.com/eth-cscs/SpFFT/archive/refs/tags/v1.0.5.tar.gz|"SpFFT-1.0.5.tar.gz"]]. Download and extract [[https://github.com/eth-cscs/SpFFT/archive/refs/tags/v1.0.5.tar.gz|"SpFFT-1.0.5.tar.gz"]].
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 </code> </code>
  
-====3g spla(optional)====+====3h spla(optional)====
  
 Download and extract [[https://github.com/eth-cscs/spla/archive/refs/tags/v1.5.2.tar.gz|"spla-1.5.2.tar.gz"]]. Download and extract [[https://github.com/eth-cscs/spla/archive/refs/tags/v1.5.2.tar.gz|"spla-1.5.2.tar.gz"]].
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 </code> </code>
  
-====3h SIRIUS (optional)====+====3i SIRIUS (optional)====
  
 SIRIUS-7.3.0 requires spglib-1.0.2 or later and gsl 2.7 or later.\\ SIRIUS-7.3.0 requires spglib-1.0.2 or later and gsl 2.7 or later.\\
  
-===3h1 spglib===+===3i1 spglib===
  
 Download and extract [[https://www.cp2k.org/static/downloads/spglib-1.16.0.tar.gz|"spglib-1.16.1.tar.gz"]]. Download and extract [[https://www.cp2k.org/static/downloads/spglib-1.16.0.tar.gz|"spglib-1.16.1.tar.gz"]].
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 In the arch file of CP2K: Add <code>-D__SPGLIB</code> to DFLAGS. In the arch file of CP2K: Add <code>-D__SPGLIB</code> to DFLAGS.
  
-===3h2 gsl 2.7===+===3i2 gsl 2.7===
  
 If you have the following gsl-related error during building sirius (i.e. "make" sirius), gsl has not been installed on cygwin or the installed gsl is too old for the sirius.\\ If you have the following gsl-related error during building sirius (i.e. "make" sirius), gsl has not been installed on cygwin or the installed gsl is too old for the sirius.\\
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 The "make install" will install gsl into usr/local by default. The "make install" will install gsl into usr/local by default.
  
-===3h3 SIRIUS===+===3i3 SIRIUS===
  
 Download and extract [[https://github.com/electronic-structure/SIRIUS/archive/refs/tags/v7.3.0.tar.gz|"SIRIUS-7.3.0.tar.gz"]]. Download and extract [[https://github.com/electronic-structure/SIRIUS/archive/refs/tags/v7.3.0.tar.gz|"SIRIUS-7.3.0.tar.gz"]].
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 In the arch file of CP2K: Add <code>-D__SIRIUS</code> to DFLAGS.\\ In the arch file of CP2K: Add <code>-D__SIRIUS</code> to DFLAGS.\\
  
-====3i Libvori (optional)====+====3j Libvori (optional)====
  
 Download and extract [[https://brehm-research.de/files/libvori-220621.tar.gz|"libvori-220621.tar.gz"]]. Download and extract [[https://brehm-research.de/files/libvori-220621.tar.gz|"libvori-220621.tar.gz"]].
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 In the arch file of CP2K: Add <code>-D__LIBVORI</code> to DFLAGS. In the arch file of CP2K: Add <code>-D__LIBVORI</code> to DFLAGS.
  
-====3j libvdwxc (optional)====+====3k libvdwxc (optional)====
  
 Download and extract [[https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz|"libvdwxc-0.4.0.tar.gz"]]. Download and extract [[https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz|"libvdwxc-0.4.0.tar.gz"]].
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   *libxc-5.1.0/src/xc_f90_lib_m.mod   *libxc-5.1.0/src/xc_f90_lib_m.mod
   *sirius-7.3.0/build/src/mod_files/sirius.mod   *sirius-7.3.0/build/src/mod_files/sirius.mod
 +  *pexsi_v1.2.0/build/include/f_ppexsi_interface.mod
   *QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd/build/linux_x86_64_gfortran/quip_unified_wrapper_module.mod\\   *QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd/build/linux_x86_64_gfortran/quip_unified_wrapper_module.mod\\
  
 Execute the "make" commands on the root directory of cp2k on the Cygwin terminal:\\ Execute the "make" commands on the root directory of cp2k on the Cygwin terminal:\\
 <code> <code>
-$ make ARCH=Cygwin-x86_64-gfortran-pexsi VERSION=ssmp+$ make ARCH=Cygwin-x86_64-gfortran VERSION=ssmp
 </code> </code>
  
howto/compile_on_windows_with_cygwin.1665400986.txt.gz · Last modified: by iwao