CP2K and Intel v11 Compiler

[TimStitt]

Hi all

I've been trying to run some of the test cases for a build of CP2K
(grabbed from CVS this week) using the Intel v11.1 compiler on my 64-
bit Linux cluster. For all the examples I have tried (at least 3-4
now) I keep getting segmentation faults at the beginning of the
simulations. For instance, this is the (truncated) output from a
serial build of CP2K with the C.inp test file advertised in the
INSTALL docs.

<snip>
Number of
electrons:                                                          4
 Number of occupied
orbitals:                                                  2
 Number of molecular
orbitals:                                                 6

 Number of orbital
functions:                                                 13
 Number of independent orbital
functions:                                     13

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total
energy    Change
 
------------------------------------------------------------------------------
 ASSERTION FAILED:      1089.LE.      169
 dbcsr_error_print_stack
 error%msg=
 ub src%d
%r_dp

 error%routine=
 
dbcsr_data_copy_aa

 error%etype=           1
 error%level=           3
 error%line=         681
 error%stack%level=           0
 dbcsr_error_stack_size=          10
 libdbcsr| Abnormal program termination, stopped by process number 0
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
libc.so.6          0000003D596799B0  Unknown               Unknown
Unknown
cp2k.sopt          00000000037316FD  Unknown               Unknown
Unknown
cp2k.sopt          0000000001C25C38  Unknown               Unknown
Unknown
cp2k.sopt          0000000001C4363F  Unknown               Unknown
Unknown
cp2k.sopt          0000000001C05F18  Unknown               Unknown
Unknown
cp2k.sopt          0000000001BDE2EE  Unknown               Unknown
Unknown
cp2k.sopt          0000000001CC65CC  Unknown               Unknown
Unknown
cp2k.sopt          0000000001CC167C  Unknown               Unknown
Unknown
cp2k.sopt          0000000001D1C2DB  Unknown               Unknown
Unknown
cp2k.sopt          0000000001C6719D  Unknown               Unknown
Unknown
cp2k.sopt          0000000001C6112E  Unknown               Unknown
Unknown
cp2k.sopt          000000000110B33A  Unknown               Unknown
Unknown
cp2k.sopt          00000000011244FE  Unknown               Unknown
Unknown
cp2k.sopt          00000000008F31C9  Unknown               Unknown
Unknown
cp2k.sopt          00000000009E41D3  Unknown               Unknown
Unknown
cp2k.sopt          00000000009CE7F1  Unknown               Unknown
Unknown
cp2k.sopt          00000000009CBE0E  Unknown               Unknown
Unknown
cp2k.sopt          00000000007F9007  Unknown               Unknown
Unknown
cp2k.sopt          000000000080CAFC  Unknown               Unknown
Unknown
cp2k.sopt          00000000004B99BE  Unknown               Unknown
Unknown
cp2k.sopt          0000000000408A90  Unknown               Unknown
Unknown
cp2k.sopt          0000000000407388  Unknown               Unknown
Unknown
cp2k.sopt          000000000040618A  Unknown               Unknown
Unknown
cp2k.sopt          000000000040515C  Unknown               Unknown
Unknown
libc.so.6          0000003D5961D994  Unknown               Unknown
Unknown
cp2k.sopt          0000000000405069  Unknown               Unknown
Unknown
</snip>

I was hoping someone could suggest reasons why my tests are all
failing. My arch build script is:

<snip>
CC       = icc
CPP      =
FC       = ifort
LD       = ifort
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTACML
CPPFLAGS = -C -traditional $(DFLAGS) -I/afs/crc.nd.edu/user/t/tstitt/
packages/fftw-3.2.2/RELEASE/intel/include/
FCFLAGS  = $(DFLAGS) -I/afs/crc.nd.edu/user/t/tstitt/packages/
fftw-3.2.2/RELEASE/intel/include/ -O3 -fpp -free -heap-arrays 64
FCFLAGS2 = $(DFLAGS) $(INTEL_INC) -O1 -fpp -free -heap-arrays 64
LDFLAGS  = $(FCFLAGS) -openmp -Bstatic -heap-arrays 64
LIBS     = /opt/crc/scilib/acml/4.2.0/intel/ifort64/lib/libacml.a /opt/
crc/scilib/acml/4.2.0/intel/ifort64/lib/libacml_mv.a /afs/crc.nd.edu/
user/t/tstitt/packages/fftw-3.2.2/RELEASE/intel/lib/libfftw3.a
#-L$(INTEL_LIB) -lmkl /afs/crc.nd.edu/user/t/tstitt/packages/
fftw-3.2.2/RELEASE/intel/lib/libfftw3.a

OBJECTS_ARCHITECTURE = machine_intel.o
</snip>

Note: I have experimented with both the MKL and ACML math libraries on
my system, with the same result.

Thanks in advance for any help you can provide,

Tim.