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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The libint installer sometimes fails to build the Fortran interface, i.e. the module file libint_f.mod. The installer (makefile) uses the CXX instead of the Fortran
linker to generate the module file which does not work in all cases. Change to the libint-2.6.0 build folder and run “make fortran” there. This should generate a libint_f.mod file in the subfolder libint-2.6.0/fortran which is installed (copied) after “make
install”.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">I don’t see any --D__SCALAPACK flag in your arch file which is required for parallel builds (-D__parallel) using MPI.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp2k@googlegroups.com <cp2k@googlegroups.com>
<b>Im Auftrag von </b>Sam Broderick<br>
<b>Gesendet:</b> Donnerstag, 27. Januar 2022 16:53<br>
<b>An:</b> cp2k <cp2k@googlegroups.com><br>
<b>Betreff:</b> [CP2K:16517] Difficulties with Install & existing libraries<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Good Evening!<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">After much reading, searching (this list, too) and trial-and-error, I am still unable to install cp2k. While I am hardly an expert, I have had success in installing a variety of packages such as blas/fftw/gcc11.2/gsl/hdf/lapack/libint/libxc/netcdf/openmpi/pfft/scalapack.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">The crux of the issue is convincing the CP2K v9.1 to link to external libraries. From the best I can tell, my arch file leaves make wanting to use source code, e.g.: <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">/home/sam/Downloads/cp2k/cp2k-9.1/src/libint_wrapper.F:31:8:<br>
<br>
31 | USE libint_f, ONLY: &<br>
| 1<br>
Fatal Error: Cannot open module file ‘libint_f.mod’ for reading at (1): No such file or directory<br>
compilation terminated.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I already have linint and libxc installed. My fairly short arch file (Linux-x86-64-mpifort.psmp) is below.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Does anyone see what I am doing wrong?<br>
<br>
Many thanks,<o:p></o:p></p>
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<p class="MsoNormal">Sam Broderick<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">CC := mpicc<o:p></o:p></p>
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<p class="MsoNormal">CXX := mpic++ -g<o:p></o:p></p>
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<p class="MsoNormal">FC := mpifort<o:p></o:p></p>
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<p class="MsoNormal">LD := mpifort<o:p></o:p></p>
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<p class="MsoNormal">AR := ar -r<o:p></o:p></p>
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<p class="MsoNormal">DFLAGS := -D__NO_STATM_ACCESS -D__parallel -D__MPI_VERSION=3<o:p></o:p></p>
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<p class="MsoNormal">DFLAGS += -D__LIBXC<o:p></o:p></p>
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<p class="MsoNormal">DFLAGS += -D__LIBINT<o:p></o:p></p>
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<p class="MsoNormal">DFLAGS += -D__FFTW3<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p>
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<p class="MsoNormal">LIBXC_INC := /opt/extlib/libxc/5.1.7/mpicc/4.1.1/gcc/11.2.0/include<o:p></o:p></p>
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<p class="MsoNormal">LIBINT_INC := /opt/extlib/libint/2.6.0/mpicc/4.1.1/gcc/11.2.0/include<o:p></o:p></p>
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<p class="MsoNormal">FFTW_INC := /opt/extlib/fftw/3.3.10/mpicc/4.1.1/gcc/11.2.0/include<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">CFLAGS := -fopenmp<o:p></o:p></p>
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<p class="MsoNormal">CFLAGS += -I$(LIBINT_INC)<o:p></o:p></p>
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<p class="MsoNormal">CFLAGS += -I$(LIBXC_INC)<o:p></o:p></p>
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<p class="MsoNormal">CFLAGS += -I$(FFTW_INC)<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p>
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<p class="MsoNormal">FCFLAGS := -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) $(CFLAGS)<o:p></o:p></p>
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<p class="MsoNormal">LDFLAGS := $(FCFLAGS)<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p>
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<p class="MsoNormal">LIBXC_LIB := /opt/extlib/libxc/5.1.7/mpicc/4.1.1/gcc/11.2.0/lib<o:p></o:p></p>
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<p class="MsoNormal">LIBINT_LIB := /opt/extlib/libint/2.6.0/mpicc/4.1.1/gcc/11.2.0/lib<o:p></o:p></p>
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<p class="MsoNormal">FFTW_LIB := /opt/extlib/fftw/3.3.10/mpicc/4.1.1/gcc/11.2.0/lib<o:p></o:p></p>
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<p class="MsoNormal">BLAS_LIB := /opt/extlib/blas/3.10.0/mpicc/4.1.1/gcc/11.2.0/lib<o:p></o:p></p>
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<p class="MsoNormal">SCALAPACK_LIB := /opt/extlib/scalapack/2.1.0/mpicc/4.1.1/gcc/11.2.0/lib<o:p></o:p></p>
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<p class="MsoNormal">LAPACK_LIB := /opt/extlib/lapack/3.10.0/mpicc/4.1.1/gcc/11.2.0/lib<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">LIBS := -llapack -lblas -lscalapack -lfftw3 -lfftw3_omp -lmpi<o:p></o:p></p>
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<div>
<p class="MsoNormal">LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc<o:p></o:p></p>
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<div>
<p class="MsoNormal">LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2<o:p></o:p></p>
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<p class="MsoNormal">LIBS += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
<o:p></o:p></p>
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<p class="MsoNormal">LIBS += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack<o:p></o:p></p>
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<div>
<p class="MsoNormal">LIBS += -Wl,-rpath=$(LAPACK_LIB) -L$(LAPACK_LIB) -llapack<o:p></o:p></p>
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<p class="MsoNormal">LIBS += -Wl,-rpath=$(BLAS_LIB) -L$(BLAS_LIB) -lblas<o:p></o:p></p>
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