[CP2K:5856] cp2k-2_5 regtesting: 27 tests failed as RUNTIME FAIL.

[Iain Bethune]

Hi Koushik,

I’m not immediately sure about that one.  What I’d suggest is that you start with a sopt build, and ensure you can run all regtests successfully since this would validate your math libraries, compiler flags etc.  Then try with popt using one process.  That should help to narrow down the root cause of the failure.

- Iain

--

Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune
Web: http://www2.epcc.ed.ac.uk/~ibethune
Tel/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 13 Nov 2014, at 12:35, Koushik Chatterjee <koushikch... at gmail.com> wrote:
> 
> Sir, 
> I run one test (H2O-delta-01.inp) using 2 processes, but still getting error:
> 
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
> with errorcode 1.
> 
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> 
> AND IN OUTPUT :
> 
> *****************************************************
>  *** ERROR in cp_fm_syevd_base (MODULE cp_fm_diag) ***
>  *****************************************************
> 
>  *** Matrix diagonalization failed ***
> 
>  *** Program stopped at line number 436 of MODULE cp_fm_diag ***
> 
>  ===== Routine Calling Stack =====
> 
>             3 cp_fm_syevd_base
>             2 cp_fm_syevd
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 0
> *******************************************************************************
> 
> On Thursday, November 13, 2014 8:36:49 AM UTC+1, IBethune wrote:
> Dear Koushik, 
> 
> At least some (if not all) of the failures are because you are using too many MPI processes when running the tests.  Some of them are only designed to be run with 2 processes.  If you re-run with only 2 processes you should have more success! 
> 
> Cheers 
> 
> - 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: +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 12 Nov 2014, at 23:48, Koushik Chatterjee <koushi... at gmail.com> wrote: 
> > 
> > Hello Sir, 
> > I have compiled "Linux-x86-64-gfortran.popt". After compilation, I run the regtest, but 27 tests are failed as RUNTIME FAIL. Can anybody help me to compile properly so that I can solve the runtime fail error. I am attaching my regtests output to check the all test results. Here is my ARCH file: 
> > 
> > ******************************************************* 
> > CC         = cc 
> > CPP        = 
> > FC         = mpif90 
> > LD         = mpif90 
> > AR         = ar -r 
> > LIBINT_LIB = koushik/LIB/libint-1.1.4/lib 
> > LIBINT_INC = koushik/LIB/libint-1.1.4/include 
> > LIBXC_LIB  = koushik/LIB/libxc-2.0.1/lib 
> > LIBXC_INC  =koushik/LIB/libxc-2.0.1/include 
> > MKL_LIB    = /opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 
> > MKL_INC    = /opt/intel/composer_xe_2013.2.146/mkl/include 
> > DFLAGS     = -D__GFORTRAN -D__MKL -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\ 
> >              -D__parallel -D__BLACS -D__SCALAPACK 
> > CPPFLAGS   = 
> > FCFLAGS    = $(DFLAGS) -O3 -ffast-math -ffree-form -ffree-line-length-none\ 
> >              -ftree-vectorize -funroll-loops\ 
> >              -mtune=native 
> > LDFLAGS    = $(FCFLAGS) -static-libgfortran -L$(LIBINT_LIB) -L$(LIBINT_INC)\ 
> >              -L$(MKL_LIB) -L$(MKL_INC) -L$(LIBXC_LIB) -L$(LIBXC_LIB) 
> > LIBS       = -lderiv -lint -lstdc++ -lfftw3 -lmkl_gf_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_sequential -lmkl_core -lxc 
> > ********************************************************** 
> > If anybody can help me to compile cp2k and to solve the runtime fail error, then I will be thankful. 
> > 
> > Regards, 
> > koushik chatterjee 
> > 
> > -- 
> > You received this message because you are subscribed to the Google Groups "cp2k" group. 
> > To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+... at googlegroups.com. 
> > To post to this group, send email to cp... at googlegroups.com. 
> > Visit this group at http://groups.google.com/group/cp2k. 
> > For more options, visit https://groups.google.com/d/optout. 
> > <regtest.out> 
> 
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.

-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 2017 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141113/32b9b88e/attachment.bin>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141113/32b9b88e/attachment.ksh>