[CP2K:6600] Errors in regtests, CP2K 2.6

[bbry... at gmail.com]

I didn't build libint (this is not my personal computer, but a cluster). 
However, I checked in the config file for libint here, and it looks as if 
it is configured with libint_max_am=4 and libderiv_max_am1=3

So I think you are right and that may very well be the reason for the 
errors! I will try to build a new version of CP2K with those values. 

The stack size limit is set to unlimited, so that should not be the 
problem.  

Thanks! I will tell you how it goes when I have tried with the new values 
for libint_max_am and libderiv_max_am1 

-Birgitte

On Tuesday, June 9, 2015 at 2:42:48 PM UTC+2, IBethune wrote:
>
> 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 
>
> -- 
>
> Iain Bethune 
> Project Manager, EPCC 
>
> Email: ibe... at epcc.ed.ac.uk <javascript:> 
> Twitter: @IainBethune 
> Web: http://www2.epcc.ed.ac.uk/~ibethune 
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> 5201/6555 
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>
> > On 9 Jun 2015, at 12:44, bbr... at gmail.com <javascript:> 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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