[CP2K:6600] Errors in regtests, CP2K 2.6

[bbry... at gmail.com]

Setting the values for libint_max_am and libderiv_max_am1 to what they are 
in libint configuration didn't help, but removing the lines completely did. 
So, this went through with no errors for serial (sopt): 

CC         = gcc
CPP        =
FC         = gfortran
LD         = gfortran
AR         = ar -r
DFLAGS     = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2
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


Thanks a lot! 

Now time to see if removing those lines is enough to get it to work for 
openmp, etc. too :) 


-Birgitte

On Tuesday, June 9, 2015 at 3:06:54 PM UTC+2, bbr... at gmail.com wrote:
>
> 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 
>> Twitter: @IainBethune 
>> Web: http://www2.epcc.ed.ac.uk/~ibethune 
>> Tel/Fax <http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax>: +44 (0)131 650 
>> 5201/6555 
>> Mob: +44 (0)7598317015 
>> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, 
>> Edinburgh, EH9 3FD 
>>
>> > On 9 Jun 2015, at 12:44, bbr... 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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>> > For more options, visit https://groups.google.com/d/optout. 
>> > <output_regtest_acml_gfortran491.txt><error_summary.txt> 
>>
>>
>> -- 
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>>
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