Differences

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--- howto:compile_on_windows_with_cygwin [2022/11/10 12:49] – oschuett
+++ howto:compile_on_windows_with_cygwin [2023/12/01 00:25] (current) – krack
@@ Line 1: / Line 1: @@
-<note warning>Before reaching for Cygwin we suggest you first try the new [[https://ubuntu.com/tutorials/install-ubuntu-on-wsl2-on-windows-11-with-gui-support#1-overview|Windows Subsystem for Linux]].</note>
+<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>
@@ Line 81: / Line 83: @@
 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) $*.f
+</code>
+Change the current directory to "scalapack-2.1.0" on the Cygwin 64 terminal  and execute "make".\\
+After the "make" is completed, copy the generated "libscalapack.a" to "/usr/local/lib" because "make install" does not work.\\
+====3b LIBINT (optional)====
 Download a CP2K-configured LIBINT library from [[https://github.com/cp2k/libint-cp2k|libint-cp2k]]
 and extract the archive (e.g."libint-v2.6.0-cp2k-lmax-7.tgz") by using the similar way as the cp2k tarball case or something like [[https://www.7-zip.org|7-zip]].\\
@@ Line 113: / Line 140: @@
 In the arch file of CP2K: add <code>-D__LIBINT</code> to the DFLAGS. Add <code>-L/usr/local/lib -lint2 -lstdc++</code> to LIBS and <code>-I/usr/local/include</code> to FCFLAGS. lstdc++ is needed because of using the GNU C++ compiler.\\
-====3b LIBXC (optional)====
+====3c LIBXC (optional)====
 The version 5.1.0 (or later) of LIBXC can be downloaded from [[https://www.tddft.org/programs/libxc]].\\
 Download and extract "libxc-5.1.0.tar.gz" by using the similar way as cp2k tarball case or something like [[https://www.7-zip.org|7-zip]].\\
@@ Line 131: / Line 158: @@
 In the arch file of CP2K: add <code>-D__LIBXC</code> to DFLAGS, <code>-I/usr/local/include</code> to FCFLAGS and <code>-L$/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/]]\\
@@ Line 146: / Line 173: @@
 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.\\
-===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"]].\\
@@ Line 199: / Line 226: @@
 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"]].\\
@@ Line 220: / Line 247: @@
 </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]].\\
@@ Line 258: / Line 285: @@
 </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"]].
@@ Line 270: / Line 297: @@
 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"]].
@@ Line 283: / Line 310: @@
 </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"]].
@@ Line 294: / Line 321: @@
 $ export PARMETIS_BUILD_DIR=${HOME}/parmetis-4.0.3/build/CYGWIN_NT-10.0-x86_64
 $ 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
 $ cd build
@@ Line 303: / Line 330: @@
 </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
@@ Line 331: / Line 358: @@
-===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"]].
@@ Line 393: / Line 420: @@
 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.
@@ Line 550: / Line 577: @@
 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"]].
@@ Line 565: / Line 592: @@
 </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"]].
@@ Line 580: / Line 607: @@
 </code>
-====3h SIRIUS (optional)====
+====3i SIRIUS (optional)====
 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"]].
@@ Line 603: / Line 630: @@
 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.\\
@@ Line 629: / Line 656: @@
 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"]].
@@ Line 669: / Line 696: @@
 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"]].
@@ Line 688: / Line 715: @@
 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"]].
@@ Line 761: / Line 788: @@
   *libxc-5.1.0/src/xc_f90_lib_m.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\\