cp2k 5.1 developer version install

[Alfio Lazzaro]

Hello Kushal,
please, *attach* the full arch file and log of the regtest. I cannot see 
the error in your log...
>From what I can see, CP2K is only recognizing OMP:

cp2kflags: omp

It doesn't recognize all other libraries...

Alfio





Il giorno giovedì 3 maggio 2018 14:13:30 UTC+2, kushal ramakrishna ha 
scritto:
>
> 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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