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