[CP2K:3353] OpenMPI problems after compilation

Huiqun Zhou hqz... at nju.edu.cn
Wed Jul 6 09:04:02 CEST 2011


Hi,
I haven't used the version of MKL you are using. In the "past", stuffs in
..../mkl/lib/intel64 are for IA_64 (itanium) architecture, the right 
libraries
for em64t (named intel 64 now) should be in .../mkl/lib/em64t. Please
check your MKL installation tree to see if there is em64t directory, if yes,
you should use libraries in that folder, i think.

zhou huiqun
@nanjing university, china


----- Original Message ----- 
From: "wei" <flamefl... at gmail.com>
To: "cp2k" <cp... at googlegroups.com>
Sent: Monday, July 04, 2011 4:51 AM
Subject: [CP2K:3353] OpenMPI problems after compilation


> Dear cp2k developers and users,
>
> I am trying to compile the most recent CP2K on our new cluster(LINUX,
> CENTOS 5.6) with openmpi-1.4.3, ifort-12 and the mkl library inside
> ifort-12 (no openMP).  There was no error during the compilation, but
> very often the parallel jobs I submitted are killed by the mpi
> software, while the job with 1 MPI core works fine.
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 3 in communicator MPI_COMM_WORLD with
> errorcode 1.
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
> mpiexec has exited due to process rank 3 with PID 14821 on node
> linuxbmc1218.rz.RWTH-Aachen.DE exiting without calling "finalize".
> This may have caused other processes in the application to be
> terminated by signals sent by mpiexec (as reported here).
> --------------------------------------------------------------------------
> Here is my ARCH file:
> CC       = mpicc
> CPP      =
> FC       = mpif90
> LD       = mpif90
> AR       = ar -r
> DFLAGS   = -D__INTEL -D__FFTSG -D__FFTW3 -D__parallel -D__BLACS -
> D__SCALAPACK
> CPPFLAGS =
> INTEL_INC= /opt/intel/Compiler/12.0/3.174/rwthlnk/mkl/include
> MKLPATH  = /opt/intel/Compiler/12.0/3.174/rwthlnk/mkl/lib/intel64
>
> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -I/home/wz160145/software/fftwmpi/
> include -O2 -msse2 -heap-arrays 64 -funroll-loops -fpp -free
>
> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I/home/wz160145/software/fftwmpi/
> include -O1 -msse2 -heap-arrays 64 -fpp -free
>
> LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC) -I/home/wz160145/software/fftwmpi/
> include
>
> LIBS     = /home/wz160145/software/fftwmpi/lib/libfftw3.a      $
> (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_openmpi_lp64.a            -Wl,--end-group -
> lpthread
>
> OBJECTS_ARCHITECTURE = machine_intel.o
>
> graphcon.o: graphcon.F
>        $(FC) -c $(FCFLAGS2) $<
>
> The fftw3 library is compiled by myself under the same environment. Is
> there any obvious error in my ARCH file?  Or it is just the problem of
> their MPI software? Any help will be highly appreciated!  Thanks in
> advance.
>
> Best wishes,
> Wei ZHANG
> PhD student, Institute for Theoretical Solid State Physics
> RWTH Aachen University
>
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> 





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