About compiling cp2k

[Phil Song]

Hi, all:

I am trying to compile cp2k serial version with the newest intel
fortran compiler (64 Compiler XE Version 12.1.3.293 Build 20120212).
And I have used a config file (attached later) for compiling, where I
have compiled the fftw3 that comes with the intel MKL library and put
it on $(HOME)/cp2k/fftw3xf for linking (because I am not the
administrator of the cluster). Both the compiling and linking went
smoothly.

However, when I tried to run one of the test example in the cp2k/tests/
QS directory. The program crashed in the middle of the run after
display "QUICKSTEP" with a segmentation fault (SIGSEGV). I have tried
to open up a debugger to see what happened and I have found that the
segmentation fault was originated from the following stack:

===========================================================================
#0  0x00007f575fcfb985 in mkl_blas_dgemm_mscale () in /usr/local/intel/
composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_mc3.so
#1  0x00007f576245b9a5 in mkl_blas_dgemm_mscale () in /usr/local/intel/
composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_core.so
#2  0x00007f575ffa5313 in mkl_blas_xdgemm () in /usr/local/intel/
composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_mc3.so
#3  0x00007f576245d369 in mkl_blas_xdgemm () in /usr/local/intel/
composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_core.so
#4  0x00007f5763485dff in mkl_blas_dgemm () in /usr/local/intel/
composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_sequential.so
#5  0x00007f5763bbf11b in dgemm () in /usr/local/intel/
composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_ilp64.so
#6  0x0000000000ecdb8a in basis_set_types_mp_init_orb_basis_set_ ()
in /home/ysong/cp2k/cp2k-2.2/exe/Linux-x86-64-intel/cp2k.sopt
#7  0x0000000000eaf716 in atomic_kind_types_mp_init_atomic_kind_set_
() in /home/ysong/cp2k/cp2k-2.2/exe/Linux-x86-64-intel/cp2k.sopt
#8  0x0000000001629043 in qs_environment_mp_qs_init_subsys_ () in /
home/ysong/cp2k/cp2k-2.2/exe/Linux-x86-64-intel/cp2k.sopt
#9  0x000000000163023f in qs_environment_mp_qs_init_ () in /home/ysong/
cp2k/cp2k-2.2/exe/Linux-x86-64-intel/cp2k.sopt
#10 0x000000000085b35c in qs_main_mp_quickstep_create_force_env_ ()
in /home/ysong/cp2k/cp2k-2.2/exe/Linux-x86-64-intel/cp2k.sopt
#11 0x0000000000465341 in f77_interface_mp_create_force_env_ () in /
home/ysong/cp2k/cp2k-2.2/exe/Linux-x86-64-intel/cp2k.sopt
#12 0x000000000040bc8a in cp2k_runs_mp_cp2k_run_ () in /home/ysong/
cp2k/cp2k-2.2/exe/Linux-x86-64-intel/cp2k.sopt
#13 0x000000000040ae44 in cp2k_runs_mp_run_input_ () in /home/ysong/
cp2k/cp2k-2.2/exe/Linux-x86-64-intel/cp2k.sopt
#14 0x0000000000407a06 in MAIN__ () in /home/ysong/cp2k/cp2k-2.2/exe/
Linux-x86-64-intel/cp2k.sopt
===========================================================================

I was trying to further debug the cp2k source code to figure out where
the problems came from. But it seemed that the parameters passed to
basis_set_types_mp_init_orb_basis_set seemed all right. Therefore, I
am very confused. Could this be a problem with the newest MKL, which I
think is unlikely? Or could this be a bug in the cp2k source? Or could
I did not compile and link the program correctly?

I have spent quite a long time look at this and still could not solve
it. I hope someone can help me with this and any suggestion will be
greatly appreciated.

Thanks a lot!

Best,
Phil Song

The machine that I have used to compile cp2k is equipped with a quad
core i7 920.

The config file Linux-x86-64-intel.sopt for compilation is attached as
follow.

===========================================================================
CC       = icc
CPP      =
FC       = ifort
LD       = ifort
AR       = xiar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL
CPPFLAGS = -C -traditional $(DFLAGS) -I$(MKL_INC)
FCFLAGS  = $(DFLAGS) -I$(MKL_INC) -O3 -xHost -heap-arrays 64 -fpp -
free
FCFLAGS2 = $(DFLAGS) -I$(MKL_INC) -O1 -xHost -heap-arrays 64 -fpp -
free
LDFLAGS  = $(FCFLAGS)

MKL = /usr/local/intel/composer_xe_2011_sp1.9.293/mkl
MKL_INC = $(MKL)/include/fftw
MKL_LIB = $(MKL)/lib/intel64

INTEL_MKL_LIB=$(HOME)/cp2k/fftw3xf

LIBS     = -L$(MKL_LIB) -L$(INTEL_MKL_LIB) \
           -lfftw3xf_intel \
           -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm

OBJECTS_ARCHITECTURE = machine_intel.o

graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) $<

qs_vxc_atom.o: qs_vxc_atom.F
        $(FC) -c $(FCFLAGS2) $<
===========================================================================