[CP2K:4730] Cp2k compiled but some test files fail

[Hongqian Sang]

Thank you, Lain,

I have made modification of dbcsr_index_operations.F according to the trunk 
13197, now cp2k 2.4 is working fine with ifort 14.0.0.

cp2k 2.4 MPI version popt + openmpi 1.6.5 + ifort 14.0.0 + mkl 11.1 

CC       = icc
CPP      =
FC       = mpif90
LD       = mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK 
-D__FFTW3 -D__HAS_smm_dnn -D__LIBINT -D__LIBXC2 -D__ELPA
MKLROOT=/opt/intel/mkl
INTEL_INC = $(MKLROOT)/include/fftw
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xavx -heap-arrays 64 
-funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xavx -heap-arrays 64 -fpp -free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
LIBS     = -Wl,--start-group 
$(MKLROOT)/lib/intel64/libmkl_blacs_openmpi_lp64.a 
$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a 
$(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a -L$(MKLROOT)/lib/intel64  
-lmkl_intel_lp64 -lmkl_core -lmkl_sequential  
$(MKLROOT)/lib/intel64/libmkl_intel_thread.a  
$(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a  -Wl,--end-group \
-L/home/sang/Software/cp2k-2.4.0/tools/build_libsmm/lib -lsmm_dnn \
/opt/libint/lib/libderiv.a \
/opt/libint/lib/libint.a \
/opt/etsf/lib/libxc.a \
-lstdc++ -lm -lpthread  -liomp5

OBJECTS_ARCHITECTURE = machine_intel.o



On Friday, October 25, 2013 2:58:54 AM UTC+8, IBethune wrote:
>
> Hi Sang, 
>
> It's hard to say what the problem is without more information, 
> specifically: 
>
> * a copy of your arch file 
> * what version of MKL and Intel MPI you are using 
> * what input file you are running 
>
> What I can say is that with ifort 14.0.0, mkl 11.1 and impi 4.1.1.036 we 
> have been able to successfully regtest sopt, popt and ssmp builds.  There 
> are still some problems with psmp (MPI+OpenMP) that we are investigating. 
>
> You will also need a recent trunk version of the code (13197 or later) to 
> get a workaround for a regression in ifort 14.0.0 
>
> 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 <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, Mayfield Road, Edinburgh, EH9 3JZ 
>
>
>
>
>
>
>
>
> On 24 Oct 2013, at 15:19, Hongqian Sang wrote: 
>
> > Hi Iain, 
> > 
> >  We are also using ifort 14.0.0 and saw the same error. 
> > 
> > Adding two lines at the end of arch file, cp2k is running now. 
> > dbcsr_index_operations.o: dbcsr_index_operations.F 
> >         $(FC) -c $(FCFLAGS2) $< 
> > The first SCF step gave right energy, then it went crazy and never 
> converged. 
> > 
> > 
> > Cheers, 
> > Sang 
> > 
> > 在 2013年9月30日星期一UTC+8下午3时56分26秒，IBethune写道： 
> > Yes, we are using 13.1.3 from XE 2013 update 5 at the moment and it is 
> working fine. 
> > 
> > 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, Mayfield Road, Edinburgh, EH9 3JZ 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > On 29 Sep 2013, at 06:24, Joe Greenstone wrote: 
> > 
> > > Hi Iain, 
> > >   
> > > Had also upgraded to ifort 14.0.0 in composer xe 2013 sp1. 
> > >   
> > > Are you now using ifort 13.1.3 in composer xe 2013 update 5? 
> > > 
> > >   
> > >   
> > > On Saturday, 28 September 2013 05:28:10 UTC+9:30, IBethune wrote: 
> > > Hi Samuel. We have also just upgraded to the intel 14.0 compiler in 
> compeer ex 2013 sp 1 and saw the same problem for various test cases. I've 
> reported a bug to Intel and am currently waiting for them to investigate. 
>  For now it's better to use the 13.1 compiler! 
> > > 
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