cp2k 5.1 developer version install

[Alfio Lazzaro]

Dear Kushal Ramakrishna,
First of all, I see something strange in your DFLAGS:

DFLAGS = -D__FFTW3 -D__LIBXC -D__MPI_VERSION=2 -D__parallel -D__SCALAPACK

In your arch file you have other libraries, i.e. LIBXSMM and LIBINT, but 
you are not linking to them:


DFLAGS += -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5
DFLAGS += -D__LIBXSMM

(please check if the AM values are OK for your library)

Anyway, this is not related your error. Could you elaborate more on this 
part "The psmp version is compiling but the tests are failing (157 tests of 
167 are fine)."? I don't understand, assuming that you are running the 
regtests, what are these 167 tests?
For instance, this executable is not included in the tests:

collect2: error: ld returned 1 exit status
make[3]: *** 
[/opt/install/simulation/cp2k/cp2k-master/cp2k/exe/Linux-x86-64-gfortran-1/dbcsr_example_1.psmp] 
Error 1
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error 2

This is a linking problem during the compilation, but I cannot see what is 
missing in the compilation...

To have a better understanding of your problem, it would be great if you 
can attach the logs of your regtests and explain in detail what you are 
doing. My suspicious is that there is a linking problem somewhere due to 
the order of the libraries in the arch file.

Best regards,

Alfio




Il giorno venerdì 27 aprile 2018 12:32:55 UTC+2, kushal ramakrishna ha 
scritto:
>
> Hello,
>
> We are trying to install the 5.1 developer version as it supports Libxc 
> 4.0.4 (this is important as we need the new functionals implemented in the 
> latest version of the Libxc ). The sopt version is installed and so far has 
> no issues. The psmp version is compiling but the tests are failing (157 
> tests of 167 are fine). The compiler error is given below
>
> collect2: error: ld returned 1 exit status
> make[3]: *** 
> [/opt/install/simulation/cp2k/cp2k-master/cp2k/exe/Linux-x86-64-gfortran-1/dbcsr_example_1.psmp] 
> Error 1
> make[2]: *** [all] Error 2
> make[1]: *** [psmp] Error 2
> make: *** [all] Error 2
>
> The psmp arch makefile is given below
>
> CC = mpicc
> CPP =
> FC = mpif90
> LD = mpif90
> AR = ar -r
>
>
> FFTW_INC = /opt/pkg/numlib/fftw/3.3.7/gnu/4.8.2/64/opt/include
> FFTW_LIB = /opt/pkg/numlib/fftw/3.3.7/gnu/4.8.2/64/opt/lib
> LIBINT_INC = /opt/pkg/numlib/libint/1.1.4/gnu/4.8.2/64/opt/include
> LIBINT_LIB = /opt/pkg/numlib/libint/1.1.4/gnu/4.8.2/64/opt/lib
>
> LIBXC_INC = /opt/pkg/numlib/libxc/4.0.4/gnu/4.8.2_ramakrishna/include
> LIBXC_LIB = /opt/pkg/numlib/libxc/4.0.4/gnu/4.8.2_ramakrishna/lib
>
> LIBXSMM_INC = /opt/pkg/numlib/libxsmm/1.9.34/gnu/4.8.2/64/opt/include
> LIBXSMM_LIB = /opt/pkg/numlib/libxsmm/1.9.34/gnu/4.8.2/64/opt/lib
>
> DFLAGS = -D__FFTW3 -D__LIBXC -D__MPI_VERSION=2\
> -D__parallel -D__SCALAPACK
> CPPFLAGS =
>
> FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
> -fopenmp -ftree-vectorize -funroll-loops -mtune=native -std=f2008\
> -I$(FFTW_INC) -I$(LIBXC_INC)
> LDFLAGS = $(FCFLAGS)
>
> LIBS = -lstdc++ -lfftw3 -lm -llapack -lblas\
> -L$(LIBXC_LIB) -lxcf03 -lxc\
> /opt/pkg/numlib/fftw/3.3.7/gnu/4.8.2/64/opt/lib/libfftw3.a\
> /opt/pkg/numlib/fftw/3.3.7/gnu/4.8.2/64/opt/lib/libfftw3_threads.a\
> /opt/pkg/numlib/libint/1.1.4/gnu/4.8.2/64/opt/lib/libderiv.a\
> /opt/pkg/numlib/libint/1.1.4/gnu/4.8.2/64/opt/lib/libint.a\
> /opt/pkg/numlib/libxsmm/1.9.34/gnu/4.8.2/64/opt/lib/libxsmmf.a\
> /opt/pkg/numlib/libxsmm/1.9.34/gnu/4.8.2/64/opt/lib/libxsmm.a\
>
> /opt/pkg/numlib/scalapack/2.0.2-ompi1102/gnu/4.8.2/64/opt/lib/libscalapack.a\
> -ldl -lpthread
>
>
> Best Regards,
>
> Kushal Ramakrishna 
> Instiute of Radiation Physics
> HZDR, Germany
>
>
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