Linux-ia64-intel.popt

[hawk2012]

I tried to compile a parallel version of CP2K on our 64 CPUs (ia64)
smp machine. SuseLinux is our OS with the kernel: 2.6.5-7.244-sn2. The
Intel Fortran compiler version 10.0.023 is installed. MPICH1.2.6 was
compiled with such compiler to be a specific versivon under directory
mpich.ifort. The necessary libraries can be found under directory lib/
blacsCinit_MPI-LINUX-0.a    blacs_MPI-LINUX-0.a  libblacsF77init.a
libmkl_lapack.a   libmkl.so
blacsF77init_MPI-LINUX-0.a  libblacs.a           LIB.log
libmkl_lapack.so  libscalapack.a
Also Intel MKL library can be found under intel/mkl/lib/64/
libguide.a   libmkl_gfortran.a   libmkl_i2p.so  libmkl_ipf.a
libmkl_lapack.so  libmkl_solver.a    libvml.so
libguide.so  libmkl_gfortran.so  libmkl_ias.so  libmkl_lapack.a
libmkl.so         libmkl_vml_i2p.so

The archtecture dependent file Linux-ia64-intel.popt is modified as
below:
CC       = cc
CPP      = cpp
FC       = mpif90 -FR
FC_fixed = mpif90 -FI
LD       = mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
CPPFLAGS = -C $(DFLAGS) -P -traditional
FCFLAGS  = -O2 -Vaxlib
LDFLAGS  = $(FCFLAGS) -L/home/zeng/xczeng/lib \
            -L/home/zeng/xczeng/intel/mkl/9.1.023/lib/64
LIBS     = -lscalapack -lblacsF77init -lblacs\
           -lmkl_lapack -lmkl -lguide

OBJECTS_ARCHITECTURE = machine_intel.o

No error message appeared during the compiling process after I issued
the command 'make popt' under directory makefiles and the executable
cp2k.popt can be found under exe/Linux-ia64-intel/

Then I copied the executable cp2k.popt to tests/QS/.
However, I got the following error message after I typed the command
'~/mpich.ifort/bin/mpirun -np 2 cp2k.popt H2O.inp'
 CP2K: The specified file /home/zeng/xczeng/junwang/cp2k/tests/QS can
not be opened, it does not exist.
1
The command 'ps aux|grep cp2k' showed a cp2k process:
xczeng   32651 99.6  0.0 1123216 16032 pts/2   R    18:05 1:11 /home/
zeng/xczeng/junwang/cp2k/tests/QS/cp2k.popt H2O.inp -p4pg /home/zeng/
xczeng/junwang/cp2k/tests/QS/PI32583 -p4wd /home/zeng/xczeng/junwang/
cp2k/tests/QS
xczeng    1385  0.0  0.0   4160  1808 pts/2    S+   18:06   0:00 grep
cp2k

The following error message appeared when I tried to kill that process
32651:
 forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line
Source
cp2k.popt          400000000223F3D0  Unknown               Unknown
Unknown
cp2k.popt          4000000002237A60  Unknown               Unknown
Unknown
cp2k.popt          40000000022372E0  Unknown               Unknown
Unknown
cp2k.popt          400000000224BEC0  Unknown               Unknown
Unknown
cp2k.popt          40000000021F9030  Unknown               Unknown
Unknown
cp2k.popt          40000000021FDEA0  Unknown               Unknown
Unknown
cp2k.popt          4000000002170370  Unknown               Unknown
Unknown
cp2k.popt          40000000021ADDB0  Unknown               Unknown
Unknown
cp2k.popt          40000000021938E0  Unknown               Unknown
Unknown
cp2k.popt          40000000021CEC60  Unknown               Unknown
Unknown
cp2k.popt          400000000046D8D0  Unknown               Unknown
Unknown
cp2k.popt          4000000000031C70  Unknown               Unknown
Unknown
cp2k.popt          40000000000302F0  Unknown               Unknown
Unknown
cp2k.popt          40000000002ADFB0  Unknown               Unknown
Unknown
cp2k.popt          40000000001AFC70  Unknown               Unknown
Unknown
cp2k.popt          400000000000BEE0  Unknown               Unknown
Unknown
cp2k.popt          400000000000BCC0  Unknown               Unknown
Unknown
cp2k.popt          4000000000009B40  Unknown               Unknown
Unknown
cp2k.popt          4000000000008D90  Unknown               Unknown
Unknown
libc.so.6.1        2000000001571C50  Unknown               Unknown
Unknown
cp2k.popt          4000000000008B80  Unknown               Unknown
Unknown

Interestingly, I can successfully run a test job if I treated the
executable cp2k.popt as a serial executable and issued the command './
cp2k.popt H2O.inp'.

Any idea?