[SIESTA-L] Segmentation fault for parallel version

[Abram Van Der Geest]

Hello,




I would greatly appreciate any help.

Thank you

Abram Van Der Geest

I have compiled Siesta with the arch.make file below. I am trying to get the mpi version working. It compiles and runs fine when I type make into the Tests directory (serial). But when I copy the fe.fdf file from the test directory with the pseudo from the Examples/Vps directory and try to run it with two processors (mpiexec) I get a segmentation fault just after the first memory allocation in the first CG step. (I have attached the fe.out file and the err.pbs file) The same error occurs when I run the h2o job from the Examples directory except it occurs in the MD step instead of the CG step.

err.pbs
Description: Binary data

fe.out
Description: Binary data

________________________________________________________
SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90

#Arch
SIESTA_ARCH=x86_64-ra-linux-gnu-Intel-openmpi

#Preprocessor
SUFFIX=.f90
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
CPP = $(CPP_) \
      -DMPI \
      -DMPI_BLOCK=1048576 \
      -DNGZhalf \
      -Duse_collective

FPP=$(CPP)
FPP_OUTPUT=

#Fortan Compiler
FC=mpif90
RANLIB=ranlib

SYS=cpu_time

SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)

FFLAGS=-O3 -xT
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=

ARFLAGS_EXTRA=

FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=

#LIBS
MKL = /opt/intel/mkl/10.0.1.014

BLAS_LIBS= -L$(MKL)/lib/em64t -lmkl_intel_lp64 -lmkl_intel_thread \
         -lmkl_core -liomp5 -lpthread
LAPACK_LIBS=-L$(MKL)/lib/em64t -lmkl_intel_lp64 -lmkl_intel_thread \
          -lmkl_lapack -lmkl_core -liomp5 -lpthread
BLACS_LIBS=#included in the scalapack list

         -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_lapack -lmkl_core \
         -liomp5 -lpthread

MPI_LIBS=-L/usr/mpi/intel/openmpi-1.2.5/lib/ -lmpi
COMP_LIBS=

NETCDF_LIBS=



#MPI stuff here

MPI_INCLUDE= /usr/mpi/intel/openmpi-1.2.5/include/

DEFS_MPI=-DMPI
DEFS= $(DEFS_CDF) $(DEFS_MPI)

#Dependency rules are created by autoconf according to whether
#discrete preprocessing is necessary or not.
.F.o:

.F90.o:
   $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $<
.f.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $(DEFS) $<
.f90.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90)  $<

SCALAPACK_LIBS=-L$(MKL)/lib/em64t -lmkl_scalapack_lp64 - lmkl_blacs_lp64 \ LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $ (NETCDF_LIBS) $(MPI_LIBS) MPI_INTERFACE= libmpi_f90.a#/usr/mpi/intel/openmpi-1.2.5/lib/ libmpi_f90.so $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $ (FPPFLAGS_fixed_F) $(DEFS) $<