installation of CP2k with HPMPI

Sandeep Kumar Reddy kuma... at gmail.com
Thu Jul 7 15:10:44 CEST 2011


Dear all,
               I tried to install cp2k with intel compilers, MKL libraries
version 11.1 .  I got it compiled sucessfully.  But when i try to run it,
it terminated with following error ?

 *** Conversion factors ***

 [u] -> [a.u.]
1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]
1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]
5.29177208590000E-01
 [a.u.] -> [s]
2.41888432650478E-17
 [a.u.] -> [fs]
2.41888432650478E-02
 [a.u.] -> [J]
4.35974393937059E-18
 [a.u.] -> [K]
3.15774647902944E+05
 [a.u.] -> [kJ/mol]
2.62549961709828E+03
 [a.u.] -> [kcal/mol]
6.27509468713739E+02
 [a.u.] -> [Pa]
2.94210107994716E+13
 [a.u.] -> [bar]
2.94210107994716E+08
 [a.u.] -> [atm]
2.90362800883016E+08
 [a.u.] -> [eV]
2.72113838565563E+01
 [a.u.] -> [Hz]
6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)
2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]
5.14048714338585E+03

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
libmpi.so.1        00002AC22FF2802E  Unknown               Unknown  Unknown
cp2k.popt          0000000003965C4C  Unknown               Unknown  Unknown
cp2k.popt          000000000395F553  Unknown               Unknown  Unknown
cp2k.popt          000000000395F418  Unknown               Unknown  Unknown
cp2k.popt          0000000001CC62A9  Unknown               Unknown  Unknown
cp2k.popt          00000000011393FF  Unknown               Unknown  Unknown
cp2k.popt          000000000083E5DE  Unknown               Unknown  Unknown
cp2k.popt          000000000084335C  Unknown               Unknown  Unknown
cp2k.popt          0000000000906265  Unknown               Unknown  Unknown
cp2k.popt          00000000004791CE  Unknown               Unknown  Unknown
cp2k.popt          00000000004270AC  Unknown               Unknown  Unknown
cp2k.popt          0000000000430951  Unknown               Unknown  Unknown
cp2k.popt          00000000004248E6  Unknown               Unknown  Unknown
cp2k.popt          0000000000422DDC  Unknown               Unknown  Unknown
libc.so.6          00002AC23057C8B4  Unknown               Unknown  Unknown
cp2k.popt          0000000000422CE9  Unknown               Unknown  Unknown

---------------

I could install serial version and ran it well.   Is this error any thing to
do with exporting hpmpi libraries ?


Following is the makefile.


INTEL_MKL = /sfs1/intel_122009/Compiler/11.1/059/mkl
INTEL_INC_1 = /sfs1/intel_122009/Compiler/11.1/059/mkl/include/em64t/lp64
INTEL_INC_2 = /sfs1/intel_122009/Compiler/11.1/059/mkl/include/
INTEL_LIB = /sfs1/intel_122009/Compiler/11.1/059/mkl/lib/em64t
MKLPATH = /sfs1/intel_122009/Compiler/11.1/059/mkl/lib/em64t
FFT_INC=/sfs1/intel_122009/Compiler/11.1/059/mkl/include/fftw


CC       = cc
CPP      =
FC       = /opt/hpmpi/bin/mpif90
LD       = /opt/hpmpi/bin/mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
-D__FFTW3
CPPFLAGS =
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC_1) -I$(INTEL_INC_2) -I$(FFT_INC) -O0
-xHost -heap-arrays 64 -funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC_1) -I$(INTEL_INC_2)-O0 -xHost
-heap-arrays 64 -fpp -free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC_1) -I$(INTEL_INC_2)
LIBS = -L$(MKLPATH) $(MKLPATH)/libmkl_scalapack_lp64.a \
$(MKLPATH)/libmkl_solver_lp64_sequential.a -Wl,--start-group \
$(MKLPATH)/libmkl_intel_lp64.a $(MKLPATH)/libmkl_sequential.a \
$(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_intelmpi_lp64.a   \
$(MKLPATH)/libmkl_blacs_intelmpi_lp64.a  \
$(MKLPATH)/libfftw3xf_intel.a -Wl,--end-group -lpthread

I tried alot but couldn't hold off this error.  Can somebody help me ?

Thanks.

Regards,
Sandeep
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20110707/ab432439/attachment.html>


More information about the CP2K-user mailing list