Segmentation fault problem

[Zhiping]

I solved this by change '-O3' into '-O2' in FCFLAGS.
it works now for QS benchmarks with 256 water molecules.
however, it still fails with the H2O-hybrid-b3lyp and some other hybrid 
tests, with error information 'Segmentation fault'
any suggestions? thank you.
Zhiping
On Sunday, September 16, 2012 4:02:35 AM UTC+8, Zhiping wrote:
>
> Dear all:
> I compile cp2k using intel compiler and MKL 11.1.069. Parallel compilation 
> is done with intel mpi 4.0.2.003.
> While no error is reported during the compilation and I obtain the 
> binaries. I found that serial executable works but the parallel one fails 
> with 'Segmentation fault (174)' on the test runs.
> I follow the threads in several forums and tries several tricks such as 
> 'ulimit -s unlimited', but still cannot get it working. Could anybody here 
> give some suggestions?
> Thank you.
> Best,
> Zhiping
> --
> App. 1: OUTPUT of uname 0a
> Linux ln1 2.6.18-194.17.1.0.1.el5_lustre.1.8.5 #1 SMP Wed Aug 3 18:09:09 
> CST 2011 x86_64 x86_64 x86_64 GNU/Linux
>
> App. 2: FILE: Linux-x86_64-intel.popt
> #
> INTEL_INC=/apps/intel/Compiler/11.1/069/c/mkl/include/fftw 
> INTEL_LIB=/apps/intel/Compiler/11.1/069/c/mkl/lib/em64t 
> FFTW3_INC=/home/user/bin/lib/fftw3/include
> FFTW3_LIB=/home/user/bin/lib/fftw3/lib
> INT_INC=/home/user/bin/lib/libint/include
> INT_LIB=/home/user/bin/lib/libint/lib
>
> CC       = cc
> CPP      = 
> FC       = mpiifort
> LD       = mpiifort
> AR       = ar -r
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK 
> -D__FFTW3 -D__LIBINT -D__HAS_NO_ISO_C_BINDING
> CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) -I$(INT_INC) 
> -I$(FFTW3_INC)
>
> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -I$(INT_INC) -I$(FFTW3_INC) -O3 -xW 
> -heap-arrays 64 -funroll-loops -fpp -free
> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(INT_INC) -I$(FFTW3_INC) -O1 -xW 
> -heap-arrays 64 -fpp -free
> LDFLAGS  = $(FCFLAGS) -I$(INTEL_LIB) -L$(INT_LIB) -L$(FFTW3_LIB)
> LIBS     = $(LDFLAGS) -lmkl_scalapack_lp64 -lmkl_intel_lp64 
> -lmkl_blacs_intelmpi_lp64 -lmkl_lapack95_lp64 -lmkl_sequential -lmkl_core 
> -lguide -lfftw3 /home/user/bin/lib/libint/lib/libint_cpp_wrapper.o -lderiv 
> -lint -lr12 -lstdc++
>
> OBJECTS_ARCHITECTURE = machine_intel.o
>
> graphcon.o: graphcon.F
>         $(FC) -c $(FCFLAGS2) $<
>
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