[CP2K:6600] Errors in regtests, CP2K 2.6

[Iain Bethune]

Hi Birgitte,

Looking at all those test failures, they are all failing in or around the start of the HFX calculation.  One thing that could cause such a failure is if that you have defined:

> -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6

Do these correspond to the values you used when configuring libint?

--with-libint-max-am=7 --with-libderiv-max-am1=6 ??

Another possibility is that your system has a very small stack size limit.  Run ‘ulimit -s’ to see what it is, and try running again after setting 'ulimit -s unlimited'

Apart from that, I would suggest running one of the tests with 'ulimit -c unlimited’ to get a core file, then open it with a debugger (e.g. ‘gdb /path/to/my/cp2k.sopt /path/to/my/core.file' and run ‘bt’ to identify the location of the crash.  If you post here we may be able to suggest a fix.

- Iain

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Iain Bethune
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> On 9 Jun 2015, at 12:44, bbry... at gmail.com wrote:
> 
> I am trying to compile CP2K 2.6 (sopt, ssmp, popt, psmp) on a Linux Ubuntu 12.04 system. 
> 
> I tried compiling with Intel/MKL, but get runtime fail for all regtests. I then tried GCC/MKL, and most tests again failed.
> 
> I am currently compiling with: 
> 
> GCC 4.9.1
> FFTW 3.3.4
> Libint 1.1.4
> Libxc 2.2.2
> ACML 5.3.1
> 
> This works best of the combinations I have tried until now, but I still get about 5% runtime failure on the regtests for serial CP2K. The OpenMP version hangs on Ar-ref-3.inp and never goes further. 
> 
> Linux-x86-64-gfortran.sopt: 
> 
> CC         = gcc
> CPP        =
> FC         = gfortran
> LD         = gfortran
> AR         = ar -r
> DFLAGS     = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2\
>              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
> CPPFLAGS   = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE
> FCFLAGS    = $(DFLAGS) -O2 --fast-math -ffree-form -ffree-line-length-none \
>          -ftree-vectorize -funroll-loops -mtune=native\
>          $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE
> LDFLAGS    = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS $$LIBXC_LDFLAGS 
> LIBS       = -lacml -lfftw3 -lxcf90 -lxc -lderiv -lint -lm -ldl
> 
> 
> 
> -------------------------------------------------------------------
> Linux-x86-64-gfortran.ssmp: 
> 
> CC         = gcc
> CPP        =
> FC         = gfortran
> LD         = gfortran
> AR         = ar -r
> DFLAGS     = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2\
>              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
> CPPFLAGS   = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE
> FCFLAGS    = $(DFLAGS) -O0 -g -ffree-form -ffree-line-length-none\
>              -fopenmp -ftree-vectorize -funroll-loops\
>              -mtune=native\
>              $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE
> LDFLAGS    = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS $$LIBXC_LDFLAGS -static-libgfortran
> LIBS       = -lacml -lfftw3 -lfftw3_threads -lxcf90 -lxc -lderiv -lint -lm -ldl 
> 
> 
> I have attached the error messages and the list of status of regtest for sopt. 
> 
> Any suggestions to what the problem might be? 
> 
> Thank you! 
> 
> -Birgitte Brydsö
> 
> 
> 
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> <output_regtest_acml_gfortran491.txt><error_summary.txt>


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