Good Evening!<div><br></div><div>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.</div><div><br></div><div>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.: </div><div><br></div><div><font face="Times New Roman">/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.</font><br></div><div><br></div><div>I already have linint and libxc installed. My fairly short arch file (Linux-x86-64-mpifort.psmp) is below.</div><div><br></div><div>Does anyone see what I am doing wrong?<br><br>Many thanks,</div><div>Sam Broderick</div><div><br></div><div><div style="white-space: pre;"><div><font face="Times New Roman">CC := mpicc</font></div><div><font face="Times New Roman">CXX := mpic++ -g</font></div><div><font face="Times New Roman">FC := mpifort</font></div><div><font face="Times New Roman">LD := mpifort</font></div><div><font face="Times New Roman">AR := ar -r</font></div><div><font face="Times New Roman">DFLAGS := -D__NO_STATM_ACCESS -D__parallel -D__MPI_VERSION=3</font></div><div><font face="Times New Roman">DFLAGS += -D__LIBXC</font></div><div><font face="Times New Roman">DFLAGS += -D__LIBINT</font></div><div><font face="Times New Roman">DFLAGS += -D__FFTW3</font></div><font face="Times New Roman"><br><br></font><div><font face="Times New Roman">LIBXC_INC := /opt/extlib/libxc/5.1.7/mpicc/4.1.1/gcc/11.2.0/include</font></div><div><font face="Times New Roman">LIBINT_INC := /opt/extlib/libint/2.6.0/mpicc/4.1.1/gcc/11.2.0/include</font></div><div><font face="Times New Roman">FFTW_INC := /opt/extlib/fftw/3.3.10/mpicc/4.1.1/gcc/11.2.0/include</font></div><font face="Times New Roman"><br></font><div><font face="Times New Roman">CFLAGS := -fopenmp</font></div><div><font face="Times New Roman">CFLAGS += -I$(LIBINT_INC)</font></div><div><font face="Times New Roman">CFLAGS += -I$(LIBXC_INC)</font></div><div><font face="Times New Roman">CFLAGS += -I$(FFTW_INC)</font></div><font face="Times New Roman"><br><br></font><div><font face="Times New Roman">FCFLAGS := -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) $(CFLAGS)</font></div><div><font face="Times New Roman">LDFLAGS := $(FCFLAGS)</font></div><font face="Times New Roman"><br><br></font><div><font face="Times New Roman">LIBXC_LIB := /opt/extlib/libxc/5.1.7/mpicc/4.1.1/gcc/11.2.0/lib</font></div><div><font face="Times New Roman">LIBINT_LIB := /opt/extlib/libint/2.6.0/mpicc/4.1.1/gcc/11.2.0/lib</font></div><div><font face="Times New Roman">FFTW_LIB := /opt/extlib/fftw/3.3.10/mpicc/4.1.1/gcc/11.2.0/lib</font></div><div><font face="Times New Roman">BLAS_LIB := /opt/extlib/blas/3.10.0/mpicc/4.1.1/gcc/11.2.0/lib</font></div><div><font face="Times New Roman">SCALAPACK_LIB := /opt/extlib/scalapack/2.1.0/mpicc/4.1.1/gcc/11.2.0/lib</font></div><div><font face="Times New Roman">LAPACK_LIB := /opt/extlib/lapack/3.10.0/mpicc/4.1.1/gcc/11.2.0/lib</font></div><font face="Times New Roman"><br></font><div><font face="Times New Roman">LIBS := -llapack -lblas -lscalapack -lfftw3 -lfftw3_omp -lmpi</font></div><div><font face="Times New Roman">LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc</font></div><div><font face="Times New Roman">LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2</font></div><div><font face="Times New Roman">LIBS += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3 </font></div><div><font face="Times New Roman">LIBS += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack</font></div><div><font face="Times New Roman">LIBS += -Wl,-rpath=$(LAPACK_LIB) -L$(LAPACK_LIB) -llapack</font></div><div><font face="Times New Roman">LIBS += -Wl,-rpath=$(BLAS_LIB) -L$(BLAS_LIB) -lblas</font></div></div></div>
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