cp2k 5.1 developer version install

[kushal ramakrishna]

Hello Alfio

I have posted the arch file and the error summary of the regtest. 



On Thursday, 3 May 2018 14:43:01 UTC+2, Alfio Lazzaro wrote:
>
> 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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