installation of CP2k with HPMPI

[zh]

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:
>
> 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
>
>
>
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