siesta-4.1-b4 installation problem on Blue Gene / Q

Asked by Fatih on 2019-01-23

Hello

I am trying to install siesta-4.1-b4 on our Blue Gene / Q cluster.

This is the arch.make file that was used for earlier versions (for instance siesta-4.0):
===================================================================
.SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90

SIESTA_ARCH=powerpc64-unknown-linux-gnu--Xlf

FPP=
FPP_OUTPUT=
FC=mpixlf90_r
RANLIB=ranlib

SYS=xlf

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

FFLAGS=-I${SCINET_NETCDF_INC} -O3 -qarch=qp -qtune=qp -qstrict
FPPFLAGS= -WF,-DMPI -WF,-DFC_HAVE_ABORT
LDFLAGS=

ARFLAGS_EXTRA=

FCFLAGS_fixed_f=-qfixed -qsuffix=cpp=f
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=-qfixed -qsuffix=cpp=F
FPPFLAGS_free_F90=

BLAS_LIBS=-L${SCINET_ESSL_LIB} -L${SCINET_LAPACK_LIB} -lesslbg -llapack -lesslbg
LAPACK_LIBS=-L${SCINET_ESSL_LIB} -L${SCINET_LAPACK_LIB} -lesslbg -llapack -lesslbg
BLACS_LIBS=-L${SCINET_ESSL_LIB} -L${SCINET_LAPACK_LIB} -lscalapack -llapack -lesslbg
SCALAPACK_LIBS=-L${SCINET_ESSL_LIB} -L${SCINET_LAPACK_LIB} -lscalapack -llapack -lesslbg

COMP_LIBS=dc_lapack.a

NETCDF_LIBS=-L${SCINET_HDF5_LIB} -L${SCINET_NETCDF_LIB} -L${SCINET_SZIP_LIB} -L${SCINET_ZLIB_LIB} -lnetcdff -lnetcdf -lhdf5_hl -lhdf5 -lsz -lz
NETCDF_INTERFACE=${SCINET_NETCDF_LIB}/libnetcdff.a

LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS)

#SIESTA needs an F90 interface to MPI
#This will give you SIESTA's own implementation
#If your compiler vendor offers an alternative, you may change
#to it here.
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=.

#Dependency rules are created by autoconf according to whether
#discrete preprocessing is necessary or not.
.F.o:
 $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
.F90.o:
 $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $<
.f.o:
 $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $<
.f90.o:
 $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
===================================================================

I receive following error with this file:
===================================================================
  SIESTA: dc_lapack.a has been deprecated in favor of:
    COMP_LIBS += libsiestaLAPACK.a
  Please update your arch.make file accordingly...

  make: *** [dc_lapack.a] Error 1
===================================================================

Therefore I remove the following line:
===================================================================
  COMP_LIBS=dc_lapack.a
===================================================================

and instead I define
===================================================================
  COMP_LIBS += libsiestaLAPACK.a
===================================================================

However this generates a different error:
===================================================================
make[1]: Entering directory `/ess01/homebgq/scinet/bgq/src/siesta/siesta-4.1-b4/Obj'
mpixlf90_r -c -I/scinet/bgq/Libraries/netcdf-4.3.3.1/mpich2_xlc/include -O3 -qarch=qp -qtune=qp -qstrict -WF,-DMPI -WF,-DFC_HAVE_ABORT -DSIESTA__DIAG_2STAGE compinfo.F90
"compinfo.F90", 1520-031 (W) Option DLINES is ignored within Fortran 90 free form and IBM free form.
** version_info === End of Compilation 1 ===
"compinfo.F90", 1520-031 (W) Option DLINES is ignored within Fortran 90 free form and IBM free form.
** prversion === End of Compilation 2 ===
"compinfo.F90", 1520-031 (W) Option DLINES is ignored within Fortran 90 free form and IBM free form.
** get_version === End of Compilation 3 ===
1501-510 Compilation successful for file compinfo.F90.
make[1]: Leaving directory `/ess01/homebgq/scinet/bgq/src/siesta/siesta-4.1-b4/Obj'
mv: cannot stat `compinfo.o': No such file or directory
make: *** [version] Error 1
===================================================================

Any help is much appreciated

Fatih

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Nick Papior
Solved:
2019-01-23
Last query:
2019-01-23
Last reply:
2019-01-23
Best Nick Papior (nickpapior) said : #1

Please remove COMP_LIBS from your arch.make.
You already supply a LAPACK library, hence you shouldn't use libsiestaLAPACK.a.

Fatih (fertinaz) said : #2

Thanks Nick Papior, that solved my question.