Dear all,<br>               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, <br>it terminated with following error ?<br><br> *** Conversion factors ***<br>
<br> [u] -> [a.u.]                                              1.82288848426455E+03<br> [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00<br> [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01<br>
 [a.u.] -> [s]                                              2.41888432650478E-17<br> [a.u.] -> [fs]                                             2.41888432650478E-02<br> [a.u.] -> [J]                                              4.35974393937059E-18<br>
 [a.u.] -> [K]                                              3.15774647902944E+05<br> [a.u.] -> [kJ/mol]                                         2.62549961709828E+03<br> [a.u.] -> [kcal/mol]                                       6.27509468713739E+02<br>
 [a.u.] -> [Pa]                                             2.94210107994716E+13<br> [a.u.] -> [bar]                                            2.94210107994716E+08<br> [a.u.] -> [atm]                                            2.90362800883016E+08<br>
 [a.u.] -> [eV]                                             2.72113838565563E+01<br> [a.u.] -> [Hz]                                             6.57968392072181E+15<br> [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05<br>
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03<br> <br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image              PC                Routine            Line        Source             <br>
libmpi.so.1        00002AC22FF2802E  Unknown               Unknown  Unknown<br>cp2k.popt          0000000003965C4C  Unknown               Unknown  Unknown<br>cp2k.popt          000000000395F553  Unknown               Unknown  Unknown<br>
cp2k.popt          000000000395F418  Unknown               Unknown  Unknown<br>cp2k.popt          0000000001CC62A9  Unknown               Unknown  Unknown<br>cp2k.popt          00000000011393FF  Unknown               Unknown  Unknown<br>
cp2k.popt          000000000083E5DE  Unknown               Unknown  Unknown<br>cp2k.popt          000000000084335C  Unknown               Unknown  Unknown<br>cp2k.popt          0000000000906265  Unknown               Unknown  Unknown<br>
cp2k.popt          00000000004791CE  Unknown               Unknown  Unknown<br>cp2k.popt          00000000004270AC  Unknown               Unknown  Unknown<br>cp2k.popt          0000000000430951  Unknown               Unknown  Unknown<br>
cp2k.popt          00000000004248E6  Unknown               Unknown  Unknown<br>cp2k.popt          0000000000422DDC  Unknown               Unknown  Unknown<br>libc.so.6          00002AC23057C8B4  Unknown               Unknown  Unknown<br>
cp2k.popt          0000000000422CE9  Unknown               Unknown  Unknown<br><br>---------------<br><br>I could install serial version and ran it well.   Is this error any thing to do with exporting hpmpi libraries ?<br>
<br><br>Following is the makefile.<br><br><br>INTEL_MKL = /sfs1/intel_122009/Compiler/11.1/059/mkl<br>INTEL_INC_1 = /sfs1/intel_122009/Compiler/11.1/059/mkl/include/em64t/lp64<br>INTEL_INC_2 = /sfs1/intel_122009/Compiler/11.1/059/mkl/include/<br>
INTEL_LIB = /sfs1/intel_122009/Compiler/11.1/059/mkl/lib/em64t<br>MKLPATH = /sfs1/intel_122009/Compiler/11.1/059/mkl/lib/em64t<br>FFT_INC=/sfs1/intel_122009/Compiler/11.1/059/mkl/include/fftw<br><br><br>CC       = cc<br>CPP      = <br>
FC       = /opt/hpmpi/bin/mpif90<br>LD       = /opt/hpmpi/bin/mpif90<br>AR       = ar -r<br>DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3<br>CPPFLAGS = <br>FCFLAGS  = $(DFLAGS) -I$(INTEL_INC_1) -I$(INTEL_INC_2) -I$(FFT_INC) -O0 -xHost -heap-arrays 64 -funroll-loops -fpp -free<br>
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC_1) -I$(INTEL_INC_2)-O0 -xHost -heap-arrays 64 -fpp -free<br>LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC_1) -I$(INTEL_INC_2)<br>LIBS = -L$(MKLPATH) $(MKLPATH)/libmkl_scalapack_lp64.a \<br>$(MKLPATH)/libmkl_solver_lp64_sequential.a -Wl,--start-group \<br>
$(MKLPATH)/libmkl_intel_lp64.a $(MKLPATH)/libmkl_sequential.a \<br>$(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_intelmpi_lp64.a   \<br>$(MKLPATH)/libmkl_blacs_intelmpi_lp64.a  \ <br>$(MKLPATH)/libfftw3xf_intel.a -Wl,--end-group -lpthread <br>
<br>I tried alot but couldn't hold off this error.  Can somebody help me ?<br><br>Thanks.<br><br>Regards,<br>Sandeep<br><br><br>