untested_inputs Aborted
Axel
akoh... at gmail.com
Fri Jun 24 16:56:01 UTC 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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