cp2k 5.1 developer version install

[Alfio Lazzaro]

Dear Kushal,
We are quite there... The error_summary file doesn't help that much... It 
would be better if you attach the entire log of the regression test, 
compilation + output + summary by piping the output of the entire output of 
the test. Also, please explain how you are running the tests in detail. For 
instance, how many procs are you using? But first, let's go in order with 
what we have so far:

1) SOPT version works

2) You said that the initial output from the regtest is:

CP2K supports: cp2kflags: omp
cp2kflags: omp

That brings me to a problem. You have:

#DFLAGS      = -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM -D__MPI_VERSION=2\
DFLAGS      = -D__FFTW3 -D__LIBXC -D__MPI_VERSION=2\
              -D__parallel -D__SCALAPACK -D__LIBXSMM -D__LIBINT 
-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5

If I'm not mistaken since the first comment line has a \ at the end, then 
the comment is extended to the following lines, i.e. DFLAGS is ignored...

3) PSMP has some failing tests. From what I see in the summary file the 
error is just at the exit:

--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node laser000 exited on 
signal 6 (Aborted).
--------------------------------------------------------------------------
EXIT CODE:  134  MEANING:  RUNTIME FAIL

It looks like MPI cannot release the resources at the end of job execution. 
There are 164 failed tests, but the 36 derivated errors (missing restart 
file from a previous failed job). 

4) Let's take the test tests/Pimd/h2o_pint_fist_nose.inp (first failed test 
in the summary file). Could you run directly it with CP2K? Does it crash? 
If it crashes then it would be easy to debug the problem by just using this 
test...

5) I see some inconsistency in your arch file for the LIBS:

LIBS        = -lstdc++ -lfftw3 -lm -llapack -lblas\
              -L$(LIBXC_LIB) -lxcf03 -lxc\
              /opt/pkg/numlib/blas/1.0/gnu/4.8.2/64/opt/lib/blas_LINUX.a\
              /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/scalapack/2.0.2-ompi1102/gnu/4.8.2/64/opt/lib/libscalapack.a\
              -ldl -lpthread

First of all, you should better specify that you want a static linking:

LDFLAGS     = $(FCFLAGS) -static

Then, you are linking some libraries twice: BLAS, FFTW.
Also, note that you have to add libxsmm.

Alfio






Il giorno giovedì 17 maggio 2018 11:20:44 UTC+2, kushal ramakrishna ha 
scritto:
>
> 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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