Dear Philippe,
Thank you for sharing and help.
I 'll try this way.
Regards,
hai-ping
On 12/21/06, Philippe Blaise <[EMAIL PROTECTED]> wrote:
Dear Lan,
I have had the same troubles some weeks ago. First of all, you should
upgrade to pgi 6.2 : it works better,
but be careful, you have also to include the file dfscf.f to the
following section in the arch.make file, relative to
the PGI compiler :
#
#
# Important (at least for V5.0-1 of the pgf90 compiler...)
# Compile atom.f and electrostatic.f without optimization.
#
atom.o:
$(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) atom.f
#
dfscf.o:
$(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) dfscf.f
#
electrostatic.o:
$(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) electrostatic.f
otherwise the forces on the atoms will not be evaluated properly.
Regards,
Phil.
lan haiping a écrit :
> Dear All,
>
> I tried to compile siesta-2.0 with pgi 6.0 compilor under x86-64
> environment.
> With arch.make file that tested for siesta-1.31, i can compile the
> siesta-2.0 package without any complain.
> But siesta-2.0 cannot finish any computation even for simple h2o
> energy caclulation. All error information is
> " p4_error: interrupt SIGSEGV: 11".
>
> I do find some information about this problem : memory or stack
> issues. And i also ulimite memory to unlimited. But no help, with some
> error information. I also try to compile with low level optimization
> triggers, but still cannot solve it .
>
> Would you please give me some help or share me with arch.make file
> under similar environment ?
> my arch.make is below , and i can finish large system calculation
> successfully with siesta-1.31p.
>
> Regards,
> Hai-Ping
>
> arch.make :
> *FC=pgf90
> FC_ASIS=$(FC)
> #
> # -Mlre option gives incorrect numerical results
> # default is -Mnolre, but we put it here explicitly, TO REMEMBER!
> FFLAGS= -O3 -Munroll -Mnoframe -tp k8-64 -Mcache_align -Mnolre
> FFLAGS_DEBUG= -g
> RANLIB=echo
> LDFLAGS=-R/opt/acml/pgi64/lib
> COMP_LIBS=
> #NETCDF_LIBS= -L$(HOME)/soft/netcdf/pgi64/lib -lnetcdf
> #NETCDF_INTERFACE=libnetcdf_f90.a
> #DEFS_CDF=-DCDF
> #
> MPI_INTERFACE=libmpi_f90.a
> MPI_INCLUDE= /opt/mpich/include
> MPI_LIBS= -L/opt/mpich/lib -lfmpich -lmpich*
> **
> *MATHLIBS= -L/opt/acml/pgi64/lib -lacml -I/opt/acml/pgi64/include
> BLACS=/opt/acml/pgi64
> BLACS_LIBS= -I$(BLACS)/include \
> $(BLACS)/lib/libblacsF77init.a \
> $(BLACS)/lib/libblacsCinit.a \
> $(BLACS)/lib/libblacs.a
> SCALAPACK_LIBS= /opt/acml/pgi64/lib/libscalapack.a
> #
> DEFS_MPI=-DMPI
> #
> LIBS= $(SCALAPACK_LIBS) $(BLACS_LIBS) $(MATHLIBS) \
> $(MPI_LIBS) $(NETCDF_LIBS) \
> -L/usr/lib/gcc/x86_64-redhat-linux/3.4.3
> #
> SYS=bsd
> DEFS= $(DEFS_CDF) $(DEFS_MPI)
> MATHLIBS= -L/opt/acml/pgi64/lib -lacml -I/opt/acml/pgi64/include
> BLACS=/opt/acml/pgi64
> BLACS_LIBS= -I$(BLACS)/include \
> $(BLACS)/lib/libblacsF77init.a \
> $(BLACS)/lib/libblacsCinit.a \
> $(BLACS)/lib/libblacs.a
> SCALAPACK_LIBS= /opt/acml/pgi64/lib/libscalapack.a
> #
> DEFS_MPI=-DMPI
> #
> LIBS= $(SCALAPACK_LIBS) $(BLACS_LIBS) $(MATHLIBS) \
> $(MPI_LIBS) $(NETCDF_LIBS) \
> -L/usr/lib/gcc/x86_64-redhat-linux/3.4.3
> #
> SYS=bsd
> DEFS= $(DEFS_CDF) $(DEFS_MPI)
> #
> .F.o:
> $(FC) -c $(FFLAGS) $(DEFS) $<
> .f.o:
> $(FC) -c $(FFLAGS) $<
> .F90.o:
> $(FC) -c $(FFLAGS) $(DEFS) $<
> .f90.o:
> $(FC) -c $(FFLAGS) $<
> #
>
> *
>
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
