cp2k 5.1 developer version install

[kushal ramakrishna]

Hello Alfio,

The problem persists with the corrected DFLAGS you suggested. The regtests 
log is given below

CP2K supports: cp2kflags: omp
cp2kflags: omp
Skipping QS/regtest-elpa-2 : missing required feature : elpa
Skipping QS/regtest-mp2-grad : missing required feature : libint
Skipping QS/regtest-tddfpt-2 : missing required feature : libint
Skipping QS/regtest-mp2-stress : missing required feature : libint
Skipping QS/regtest-ri-rpa : missing required feature : libint
Skipping QS/regtest-kg : missing required feature : libxc
Skipping QS/regtest-hfx : missing required feature : libint
Skipping QS/regtest-hfx-2 : missing required feature : libint
Skipping QS/regtest-mom-2 : missing required feature : libint
Skipping QS/regtest-gw : missing required feature : libint
Skipping QS/regtest-admm-qps : missing required feature : libint
Skipping QS/regtest-gpw-1 : missing required feature : libint
Skipping QS/regtest-dft-vdw-corr-3 : missing required feature : libxc
Skipping QS/regtest-hfx-block : missing required feature : libint
Skipping QS/regtest-hfx-wfn-fitting : missing required feature : libint
Skipping QS/regtest-libxc : missing required feature : libxc
Skipping QS/regtest-libxc : missing required feature : libint
Skipping QS/regtest-embed : missing required feature : libint
Skipping QS/regtest-ps-implicit-1-3 : missing required feature : fftw3
Skipping QS/regtest-admm-4 : missing required feature : libint
Skipping QS/regtest-ri-mp2 : missing required feature : libint
Skipping QS/regtest-gapw-4 : missing required feature : libint
Skipping QS/regtest-hfx-periodic : missing required feature : libin

Regards,
Kushal



On Wednesday, 2 May 2018 11:00:45 UTC+2, Alfio Lazzaro wrote:
>
> 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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