untested_inputs Aborted

Axel akoh... at gmail.com
Fri Jun 24 18:56:01 CEST 2011



On Friday, June 24, 2011 4:42:16 AM UTC-4, vijay amirtharaj wrote:
>
> Hi, 
>
> This is my Linux-x86-64-intel.psmp file. 
>
> INTEL_INC=/opt/intel/mkl/10.0.3.020/include 
> INTEL_LIB=/opt/intel/mkl/10.0.3.020/lib/em64t<http://10.0.3.020/includeINTEL_LIB=/opt/intel/mkl/10.0.3.020/lib/em64t> 
> FFT_INC= /opt/intel/mkl/10.0.3.020/include/fftw 
>

do you really _need_ hybrid parallelization?
if yes, you're very likely better off with gfortran
instead of intel fortran, particularly with a fairly
old version of the intel compiler.

i only got hybrid OpenMP+MPI working reliably
with gfortran 4.4.4 and 4.4.5. you still have to 
compile fftw3 support without OpenMP.

# OpenMP+MPI Version
# gfortran 4.4.4, OpenMPI 1.4.3, Intel MKL 11.1, FFTW-3.2.2, RHEL-6
# compatible with AMD Opteron 61xx, Intel Xeon 56xx, Intel Xeon 55xx
#
CC       = mpicc
CPP      = 

FC       = mpif77
LD       = mpif77

AR       = ar -r

CPPFLAGS = 
DFLAGS   = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT -D__HAS_smm_dnn 
-D__parallel -D__BLACS -D__SCALAPACK

FCFLAGS  = -fopenmp -ffree-form -O2 -ffast-math -funroll-loops 
-ftree-vectorize \
         -mpc64 -march=core2 -msse3 $(DFLAGS)

FCFLAGS2 =          -ffree-form -O2 -ffast-math -funroll-loops 
-ftree-vectorize \
         -mpc64 -march=core2 -msse3 $(DFLAGS)

LDFLAGS  = $(FCFLAGS) 
LIBS     = -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t 
-Wl,--start-group,-Bstatic \
                -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 \
                -lmkl_gf_lp64 -lmkl_sequential -lmkl_core 
-Wl,--end-group,-Bdynamic \
                -L../../../libsmm -lsmm_dnn-gfortran -lderiv -lint -lfftw3 
-lstdc++

OBJECTS_ARCHITECTURE = machine_gfortran.o

fftw3_lib.o: fft_lib/fftw3_lib.F
        $(FC) -c $(FCFLAGS2) $<


 

>
> CC       = cc 
> CPP      = 
> FC       = mpiifort -openmp 
> LD       = mpiifort -openmp 
> AR       = ar -r 
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK - 
> D__FFTW3 -D__HAS_NO_OMP_3 
> CPPFLAGS = 
> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -I/opt/intel/impi/3.1/include/ -O3 
> -xW -heap-arrays 64 -funroll-loops -fpp -free 
> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free 
> LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC) 
> LIBS     = -I$(INTEL_INC) -L$(INTEL_LIB) -I$FFT_INC  - 
> lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 \ 
>   -lmkl_sequential -lmkl_core -lguide -lpthread -lmkl_em64t   - 
> lfftw3xf_intel 
>
> #LIBS     = $(INTEL_LIB)/libscalapack.a \ 
> #           $(INTEL_LIB)/libblacs_init.a \ 
> #           $(INTEL_LIB)/libblacs.a \ 
> #           $(INTEL_LIB)/libacml.a\ 
> #           $(INTEL_LIB)/libacml_mv.a\ 
> #           $(INTEL_LIB)/libfftw3.a 
>
> OBJECTS_ARCHITECTURE = machine_intel.o 
>
> graphcon.o: graphcon.F 
>         $(FC) -c $(FCFLAGS2) $< 
>
> [vijay at booruga cp2k]$ ulimit -s 
> 256000 
>
> I compiled like this 
>
> make VERSION=psmp ARCH=Linux-x86-64-intel -j8 
>
> Compilation done sucessfully. after that i ran Test case. i got this 
> below error. 
>
> I ran this file 
>
> ../../exe/Linux-x86-64-intel/cp2k.psmp H2O-32.inp 
>
> Number of 
> electrons:                                                        256 
>  Number of occupied 
> orbitals:                                                128 
>  Number of molecular 
> orbitals:                                               128 
>
>  Number of orbital 
> functions:                                               1280 
>  Number of independent orbital 
> functions:                                   1280 
>
>  Extrapolation method: initial_guess 
>
>
>  SCF WAVEFUNCTION OPTIMIZATION 
>
>   ----------------------------------- OT 
> --------------------------------------- 
>
>   Allowing for rotations:  F 
>   Optimizing orbital energies:  F 
>   Minimizer      : DIIS                : direct inversion 
>                                          in the iterative subspace 
>                             using      : -   7 DIIS vectors 
>                                          - safer DIIS on 
>   Preconditioner : FULL_KINETIC        : cholesky inversion of T + eS 
>   Precond_solver : DEFAULT 
>   stepsize       :    0.15000000 
>   energy_gap     :    0.20000000 
>
>   eps_taylor     :   0.10000E-15 
>   max_taylor     :             4 
>
>   mixed_precision    : F 
>
>   ----------------------------------- OT 
> --------------------------------------- 
>
>   Step     Update method      Time    Convergence         Total 
> energy    Change 
>   
> ------------------------------------------------------------------------------ 
>
> *** glibc detected *** ../../exe/Linux-x86-64-intel/cp2k.psmp: double 
> free or corruption (out): 0x00007fff9a2549c0 *** 
> ======= Backtrace: ========= 
> /lib64/libc.so.6[0x335cc7230f] 
> /lib64/libc.so.6(cfree+0x4b)[0x335cc7276b] 
> /opt/intel/impi/3.1/lib64/libmpi_mt.so.3.2(free+0x70)[0x2ac6b83d042c] 
> ../../exe/Linux-x86-64-intel/cp2k.psmp[0x1e93b00] 
> ../../exe/Linux-x86-64-intel/cp2k.psmp[0x1b1795b] 
> /opt/intel/mkl/10.0.3.020/lib/em64t/libguide.so(__kmp_invoke_microtask 
> +0x93<http://10.0.3.020/lib/em64t/libguide.so(__kmp_invoke_microtask+0x93>)[0x2ac6b813dff3] 
>
> ======= Memory map: ======== 
> 00400000-0228a000 r-xp 00000000 9d1:489c0 
> 191367038                      /mallige-store/home/vijay/make/cp2k/exe/ 
> Linux-x86-64-intel/cp2k.psmp 
> 02489000-0256d000 rwxp 01e89000 9d1:489c0 
> 191367038                      /mallige-store/home/vijay/make/cp2k/exe/ 
> Linux-x86-64-intel/cp2k.psmp 
> 0256d000-025f2000 rwxp 0256d000 00:00 0 
> 1e129000-2e65e000 rwxp 1e129000 00:00 
> 0                                  [heap] 
> 404e1000-404e2000 ---p 404e1000 00:00 0 
> 404e2000-408e2000 rwxp 404e2000 00:00 0 
> 40af4000-40af5000 ---p 40af4000 00:00 0 
> 40af5000-40b05000 rwxp 40af5000 00:00 0 
> 4143c000-4143d000 ---p 4143c000 00:00 0 
> 4143d000-4183d000 rwxp 4143d000 00:00 0 
> 4183d000-4183e000 ---p 4183d000 00:00 0 
> 4183e000-41c3e000 rwxp 4183e000 00:00 0 
> 41c3e000-41c3f000 ---p 41c3e000 00:00 0 
> 41c3f000-4203f000 rwxp 41c3f000 00:00 0 
> 4203f000-42040000 ---p 4203f000 00:00 0 
> 42040000-42440000 rwxp 42040000 00:00 0 
> 42440000-42441000 ---p 42440000 00:00 0 
> 42441000-42841000 rwxp 42441000 00:00 0 
> 42841000-42842000 ---p 42841000 00:00 0 
> 42842000-42c42000 rwxp 42842000 00:00 0 
> 335c800000-335c81c000 r-xp 00000000 08:02 
> 9526236                        /lib64/ld-2.5.so 
> 335ca1b000-335ca1c000 r-xp 0001b000 08:02 
> 9526236                        /lib64/ld-2.5.so 
> 335ca1c000-335ca1d000 rwxp 0001c000 08:02 
> 9526236                        /lib64/ld-2.5.so 
> 335cc00000-335cd4e000 r-xp 00000000 08:02 
> 9526238                        /lib64/libc-2.5.so 
> 335cd4e000-335cf4d000 ---p 0014e000 08:02 
> 9526238                        /lib64/libc-2.5.so 
> 335cf4d000-335cf51000 r-xp 0014d000 08:02 
> 9526238                        /lib64/libc-2.5.so 
> 335cf51000-335cf52000 rwxp 00151000 08:02 
> 9526238                        /lib64/libc-2.5.so 
> 335cf52000-335cf57000 rwxp 335cf52000 00:00 0 
> 335d000000-335d002000 r-xp 00000000 08:02 
> 9526244                        /lib64/libdl-2.5.so 
> 335d002000-335d202000 ---p 00002000 08:02 
> 9526244                        /lib64/libdl-2.5.so 
> 335d202000-335d203000 r-xp 00002000 08:02 
> 9526244                        /lib64/libdl-2.5.so 
> 335d203000-335d204000 rwxp 00003000 08:02 
> 9526244                        /lib64/libdl-2.5.so 
> 335d400000-335d482000 r-xp 00000000 08:02 
> 9526401                        /lib64/libm-2.5.so 
> 335d482000-335d681000 ---p 00082000 08:02 
> 9526401                        /lib64/libm-2.5.so 
> 335d681000-335d682000 r-xp 00081000 08:02 
> 9526401                        /lib64/libm-2.5.so 
> 335d682000-335d683000 rwxp 00082000 08:02 
> 9526401                        /lib64/libm-2.5.so 
> 335d800000-335d816000 r-xp 00000000 08:02 
> 9526399                        /lib64/libpthread-2.5.so 
> 335d816000-335da15000 ---p 00016000 08:02 
> 9526399                        /lib64/libpthread-2.5.so 
> 335da15000-335da16000 r-xp 00015000 08:02 
> 9526399                        /lib64/libpthread-2.5.so 
> 335da16000-335da17000 rwxp 00016000 08:02 
> 9526399                        /lib64/libpthread-2.5.so 
> 335da17000-335da1b000 rwxp 335da17000 00:00 0 
> 3361400000-3361407000 r-xp 00000000 08:02 
> 9526415                        /lib64/librt-2.5.so 
> 3361407000-3361607000 ---p 00007000 08:02 
> 9526415                        /lib64/librt-2.5.so 
> 3361607000-3361608000 r-xp 00007000 08:02 
> 9526415                        /lib64/librt-2.5.so 
> 3361608000-3361609000 rwxp 00008000 08:02 
> 9526415                        /lib64/librt-2.5.so 
> 3361800000-336180d000 r-xp 00000000 08:02 
> 9526417                        /lib64/libgcc_s-4.1.2-20080825.so.1 
> 336180d000-3361a0d000 ---p 0000d000 08:02 
> 9526417                        /lib64/libgcc_s-4.1.2-20080825.so.1 
> 3361a0d000-3361a0e000 rwxp 0000d000 08:02 
> 9526417                        /lib64/libgcc_s-4.1.2-20080825.so.1 
> 2aaaaaaab000-2aaaab19e000 r-xp 00000000 08:02 
> 14600292                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_mc.so 
> 2aaaab19e000-2aaaab29e000 ---p 006f3000 08:02 
> 14600292                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_mc.so 
> 2aaaab29e000-2aaaab30c000 rwxp 006f3000 08:02 
> 14600292                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_mc.so 
> 2aaaab30c000-2aaab0bd9000 rwxp 2aaaab30c000 00:00 0 
> 2aaab0bd9000-2aaab1221000 r-xp 00000000 08:02 
> 14600291                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_lapack.so 
> 2aaab1221000-2aaab1321000 ---p 00648000 08:02 
> 14600291                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_lapack.so 
> 2aaab1321000-2aaab1325000 rwxp 00648000 08:02 
> 14600291                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_lapack.so 
> 2aaab51fb000-2aaabafa4000 rwxp 2aaab51fb000 00:00 0 
> 2aaabc000000-2aaabc21d000 rwxp 2aaabc000000 00:00 0 
> 2aaabc21d000-2aaac0000000 ---p 2aaabc21d000 00:00 0 
> 2aaac0000000-2aaac3472000 rwxp 2aaac0000000 00:00 0 
> 2aaac3472000-2aaac4000000 ---p 2aaac3472000 00:00 0 
> 2aaac4000000-2aaac725c000 rwxp 2aaac4000000 00:00 0 
> 2aaac725c000-2aaac8000000 ---p 2aaac725c000 00:00 0 
> 2aaac8000000-2aaac8ff2000 rwxp 2aaac8000000 00:00 0 
> 2aaac8ff2000-2aaacc000000 ---p 2aaac8ff2000 00:00 0 
> 2aaacc000000-2aaacdc18000 rwxp 2aaacc000000 00:00 0 
> 2aaacdc18000-2aaad0000000 ---p 2aaacdc18000 00:00 0 
> 2aaad0000000-2aaad1b7e000 rwxp 2aaad0000000 00:00 0 
> 2aaad1b7e000-2aaad4000000 ---p 2aaad1b7e000 00:00 0 
> 2aaad4000000-2aaad7d0f000 rwxp 2aaad4000000 00:00 0 
> 2aaad7d0f000-2aaad8000000 ---p 2aaad7d0f000 00:00 0 
> 2aaad8000000-2aaad98fc000 rwxp 2aaad8000000 00:00 0 
> 2aaad98fc000-2aaadc000000 ---p 2aaad98fc000 00:00 0 
> 2ac6b7a44000-2ac6b7a46000 rwxp 2ac6b7a44000 00:00 0 
> 2ac6b7a46000-2ac6b7c50000 r-xp 00000000 08:02 
> 14600285                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_intel_lp64.so 
> 2ac6b7c50000-2ac6b7d4f000 ---p 0020a000 08:02 
> 14600285                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_intel_lp64.so 
> 2ac6b7d4f000-2ac6b7d55000 rwxp 00209000 08:02 
> 14600285                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_intel_lp64.so 
> 2ac6b7d55000-2ac6b7d5a000 rwxp 2ac6b7d55000 00:00 0 
> 2ac6b7d5a000-2ac6b7e05000 r-xp 00000000 08:02 
> 14600298                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_sequential.so 
> 2ac6b7e05000-2ac6b7f05000 ---p 000ab000 08:02 
> 14600298                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_sequential.so 
> 2ac6b7f05000-2ac6b7f06000 rwxp 000ab000 08:02 
> 14600298                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_sequential.so 
> 2ac6b7f06000-2ac6b7f07000 rwxp 2ac6b7f06000 00:00 0 
> 2ac6b7f07000-2ac6b7fd1000 r-xp 00000000 08:02 
> 14600273                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_core.so 
> 2ac6b7fd1000-2ac6b80d1000 ---p 000ca000 08:02 
> 14600273                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_core.so 
> 2ac6b80d1000-2ac6b80d2000 rwxp 000ca000 08:02 
> 14600273                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libmkl_core.so 
> 2ac6b80d2000-2ac6b80ed000 rwxp 2ac6b80d2000 00:00 0 
> 2ac6b80ed000-2ac6b8154000 r-xp 00000000 08:02 
> 14600258                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libguide.so 
> 2ac6b8154000-2ac6b8254000 ---p 00067000 08:02 
> 14600258                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libguide.so 
> 2ac6b8254000-2ac6b8259000 rwxp 00067000 08:02 
> 14600258                   /opt/intel/mkl/10.0.3.020/lib/em64t/ 
> libguide.so 
> 2ac6b8259000-2ac6b8260000 rwxp 2ac6b8259000 00:00 0 
> 2ac6b8292000-2ac6b8480000 r-xp 00000000 08:02 
> 10817158                   /opt/intel/impi/3.1/lib64/libmpi_mt.so.3.2 
> 2ac6b8480000-2ac6b8580000 ---p 001ee000 08:02 
> 10817158                   /opt/intel/impi/3.1/lib64/libmpi_mt.so.3.2 
> 2ac6b8580000-2ac6b8594000 rwxp 001ee000 08:02 
> 10817158                   /opt/intel/impi/3.1/lib64/libmpi_mt.so.3.2 
> 2ac6b8594000-2ac6b85d3000 rwxp 2ac6b8594000 00:00 0 
> 2ac6b85d3000-2ac6b8603000 r-xp 00000000 08:02 
> 10817171                   /opt/intel/impi/3.1/lib64/libmpiif.so.3.2 
> 2ac6b8603000-2ac6b8702000 ---p 00030000 08:02 
> 10817171                   /opt/intel/impi/3.1/lib64/libmpiif.so.3.2 
> 2ac6b8702000-2ac6b8704000 rwxp 0002f000 08:02 
> 10817171                   /opt/intel/impi/3.1/lib64/libmpiif.so.3.2 
> 2ac6b8704000-2ac6b8707000 rwxp 2ac6b8704000 00:00 0 
> 7fff9a0dd000-7fff9a261000 rwxp 7fffffe7b000 00:00 
> 0                      [stack] 
> ffffffffff600000-ffffffffffe00000 ---p 00000000 00:00 
> 0                  [vdso] 
> Aborted 
>
>
> Please help me, 
> Thanks, 
> Vijay Amirtharaj 
> R&D Assistant, 
> JNC,India.

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