I have met the same problem before when I used the openmpi, intel compiler, and MKL. Now I find a solution to fix my problem. The issue may comes from the "libmkl_blacs_xxxx_lp64.a". In my problem, I choose the "libmkl_blacs_openmpi_lp64.a" because I use the openmpi. You may need to check the version of "hpmpi". Is it really the intelmpi? You may try the use of "libmkl_blacs_openmpi_lp64.a", "libmkl_blacs_openmpi_ilp64.a", or "libmkl_blacs_lp64.a" provided by the MKL. On Thursday, July 7, 2011 10:10:44 PM UTC+9, sandeep wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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 </blockquote>