untested_inputs Aborted

vijay amirtharaj vijayami... at gmail.com
Fri Jun 24 10:42:16 CEST 2011


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
FFT_INC= /opt/intel/mkl/10.0.3.020/include/fftw

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)[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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