[CP2K-user] [CP2K:16527] Difficulties with Install & existing libraries

[Sam Broderick]

My saga with installation continued. I got a weird interaction between 
-llapack and -lscalapack.

If I'm not mistaken, at least some other codes handle scalapack as optional 
per a direction in the input code.
Apparently, it causes issues for cp2k and I got errors complaining about:

undefined reference to `std::ios_base::Init::Init()'

starting with `_GLOBAL__sub_I_libint2_build_default' and 3891 more.

If I remove -llapack, it goes away. Any thoughts or comments?
On Friday, January 28, 2022 at 2:15:53 PM UTC+1 Sam Broderick wrote:

> Thanks! That did the trick!
>
> I had used --enable-fortran per the command line help, but it apparently 
> was ignored.
>
> Rgds
> Sam
>
> On Thursday, January 27, 2022 at 5:34:14 PM UTC+1 Matthias Krack wrote:
>
>> Hi 
>>
>>  
>>
>> 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”.
>>
>>  
>>
>> I don’t see any --D__SCALAPACK flag in your arch file which is required 
>> for parallel builds (-D__parallel) using MPI.
>>
>>  
>>
>> HTH
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Sam 
>> Broderick
>> *Gesendet:* Donnerstag, 27. Januar 2022 16:53
>> *An:* cp2k <cp... at googlegroups.com>
>> *Betreff:* [CP2K:16517] Difficulties with Install & existing libraries
>>
>>  
>>
>> Good Evening!
>>
>>  
>>
>> 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.
>>
>>  
>>
>> 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.: 
>>
>>  
>>
>> /home/sam/Downloads/cp2k/cp2k-9.1/src/libint_wrapper.F:31:8:
>>
>>    31 |    USE libint_f, ONLY: &
>>       |        1
>> Fatal Error: Cannot open module file ‘libint_f.mod’ for reading at (1): 
>> No such file or directory
>> compilation terminated.
>>
>>  
>>
>> I already have linint and libxc installed. My fairly short arch file 
>> (Linux-x86-64-mpifort.psmp) is below.
>>
>>  
>>
>> Does anyone see what I am doing wrong?
>>
>> Many thanks,
>>
>> Sam Broderick
>>
>>  
>>
>> CC       := mpicc
>>
>> CXX      := mpic++ -g
>>
>> FC       := mpifort
>>
>> LD       := mpifort
>>
>> AR       := ar -r
>>
>> DFLAGS   := -D__NO_STATM_ACCESS -D__parallel -D__MPI_VERSION=3
>>
>> DFLAGS   += -D__LIBXC
>>
>> DFLAGS   += -D__LIBINT
>>
>> DFLAGS   += -D__FFTW3
>>
>>  
>>
>> LIBXC_INC      := /opt/extlib/libxc/5.1.7/mpicc/4.1.1/gcc/11.2.0/include
>>
>> LIBINT_INC     := /opt/extlib/libint/2.6.0/mpicc/4.1.1/gcc/11.2.0/include
>>
>> FFTW_INC       := /opt/extlib/fftw/3.3.10/mpicc/4.1.1/gcc/11.2.0/include
>>
>>  
>>
>> CFLAGS   := -fopenmp
>>
>> CFLAGS   += -I$(LIBINT_INC)
>>
>> CFLAGS   += -I$(LIBXC_INC)
>>
>> CFLAGS   += -I$(FFTW_INC)
>>
>>  
>>
>> FCFLAGS  := -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form 
>> $(DFLAGS) $(CFLAGS)
>>
>> LDFLAGS  := $(FCFLAGS)
>>
>>  
>>
>> LIBXC_LIB      := /opt/extlib/libxc/5.1.7/mpicc/4.1.1/gcc/11.2.0/lib
>>
>> LIBINT_LIB     := /opt/extlib/libint/2.6.0/mpicc/4.1.1/gcc/11.2.0/lib
>>
>> FFTW_LIB       := /opt/extlib/fftw/3.3.10/mpicc/4.1.1/gcc/11.2.0/lib
>>
>> BLAS_LIB       := /opt/extlib/blas/3.10.0/mpicc/4.1.1/gcc/11.2.0/lib
>>
>> SCALAPACK_LIB  := /opt/extlib/scalapack/2.1.0/mpicc/4.1.1/gcc/11.2.0/lib
>>
>> LAPACK_LIB     := /opt/extlib/lapack/3.10.0/mpicc/4.1.1/gcc/11.2.0/lib
>>
>>  
>>
>> LIBS     := -llapack -lblas -lscalapack -lfftw3 -lfftw3_omp -lmpi
>>
>> LIBS     += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
>>
>> LIBS     += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
>>
>> LIBS     += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp 
>> -lfftw3  
>>
>> LIBS     += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
>>
>> LIBS     += -Wl,-rpath=$(LAPACK_LIB) -L$(LAPACK_LIB) -llapack
>>
>> LIBS     += -Wl,-rpath=$(BLAS_LIB) -L$(BLAS_LIB) -lblas
>>
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>

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