The directory to the ScaLAPACK library is probably in-correct. Your arch.make expects scalapack to be located: /opt/scalapack/lib/libscalapack.a
So please ensure that the ScaLAPACK library path reflects where libscalapack.a is located, you say it is installed in a Obj/ subfolder. So update the path. 2017-10-14 12:39 GMT+02:00 Bibhas Manna <[email protected]>: > Dear Siesta User, > > I am trying to compile siesta 4.1-b3 version in parallel process mode > using openmpi. But every time I ended up with an error message at the > command terminal : > *Makefile:419: recipe for target 'siesta' failed. * > I have installed NetCDF4 and Flook successfully and then added some > lines that I have been asked to do in arch.make file. After that, I > installed Scalapack.2.0.2 in the in scalapack folder which is located > inside my main siesta installation directory (*Obj*). > > Is my problem is related to scalapack library path definition ? > > *My arch.make file for installation is as follows:* > # > # Copyright (C) 1996-2016 The SIESTA group > # This file is distributed under the terms of the > # GNU General Public License: see COPYING in the top directory > # or http://www.gnu.org/copyleft/gpl.txt. > # See Docs/Contributors.txt for a list of contributors. > # > #------------------------------------------------------------------- > .SUFFIXES: > .SUFFIXES: .f .F .o .a .f90 .F90 > > SIESTA_ARCH = unknown > > CC= mpicc > #CC= gcc > > FPP=$(FC) -E -P -x c > FPP_OUTPUT= > FC= mpif90 > #FC = gfortran > FC_SERIAL = gfortran > FFLAGS =-g -O2 -fPIC -ftree-vectorize > > RANLIB= ranlib > > SYS=nag > > SP_KIND=4 > DP_KIND=8 > KINDS=$(SP_KIND) $(DP_KIND) > > # Add any other sensible compilation flags here > #FFLAGS=-g -O2 > > #COMP_LIBS = libsiestaLAPACK.a libsiestaBLAS.a libsiestaLAPACK.a > > COMP_LIBS = libsiestaLAPACK.a libsiestaBLAS.a libsiestaLAPACK.a > > FPPFLAGS= -DMPI -DFC_HAVE_ABORT -DFC_HAVE_FLUSH > LDFLAGS= > > ARFLAGS_EXTRA= > > FCFLAGS_fixed_f= > FCFLAGS_free_f90= > FPPFLAGS_fixed_F= > FPPFLAGS_free_F90= > > > #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=. > > #SCALAPACK_LIBS=/home/dolphin/siesta-4.1-b3/Obj_Parralel/ > scalapack-2.0.2/libscalapack.a > > LIBS += -L/opt/scalapack/lib -lscalapack > > > LIBS= $(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) > $(NETCDF_LIBS) > #LIBS= $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS) > #LIBS= > > #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) $< > > INCFLAGS += -I/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/ > netcdf/4.4.0/include > LDFLAGS += -L/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/zlib/1.2.11/lib > -Wl,-rpath=/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/zlib/1.2.11/lib > LDFLAGS += -L/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/hdf5/1.8.16/lib > -Wl,-rpath=/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/hdf5/1.8.16/lib > LDFLAGS += -L/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/netcdf/4.4.0/lib > -Wl,-rpath=/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/netcdf/4.4.0/lib > LIBS += -lnetcdff -lnetcdf -lhdf5_hl -lhdf5 -lz > COMP_LIBS += libncdf.a libfdict.a > FPPFLAGS += -DCDF -DNCDF -DNCDF_4 > > INCFLAGS += -I/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/flook/ > 0.7.0/include > LDFLAGS += -L/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/flook/0.7.0/lib > -Wl,-rpath=/home/dolphin/Desktop/siesta-4.1-b3/Obj/build/flook/0.7.0/lib > LIBS += -lflookall -ldl > COMP_LIBS += libfdict.a > FPPFLAGS += -DSIESTA__FLOOK > FPPFLAGS += -DNCDF_PARALLEL > > > > And I have ended up with the error message in command terminal as: > ................................... > ............................................................ > ............... > ............................................................ > .................... > > .o class_Pair_Data1D.o class_Fstack_Pair_Data1D.o > class_Pair_Geometry_SpData2D.o class_Fstack_Pair_Geometry_SpData2D.o > class_Pair_SpData1D.o class_Fstack_Pair_SpData1D.o class_TriMat.o > m_trimat_invert.o m_uuid.o object_debug.o m_rhog.o rhofft.o m_diis.o > compute_energies.o m_char.o m_os.o intrinsic_missing.o geom_helper.o > m_sparse.o m_handle_sparse.o m_mesh_node.o create_Sparsity_SC.o > create_Sparsity_Union.o m_gauss_quad.o m_gauss_fermi_inf.o > m_gauss_fermi_30.o m_gauss_fermi_28.o m_gauss_fermi_26.o m_gauss_fermi_24.o > m_gauss_fermi_22.o m_gauss_fermi_20.o m_gauss_fermi_19.o m_gauss_fermi_18.o > m_gauss_fermi_17.o m_integrate.o m_interpolate.o m_mat_invert.o m_monitor.o > m_iterator.o m_pivot_array.o m_pivot.o m_pivot_methods.o atom_graph.o > m_geom_aux.o m_geom_objects.o m_geom_box.o m_geom_coord.o m_geom_square.o > m_geom_plane.o m_charge_add.o m_hartree_add.o m_io_s.o m_region.o > m_sparsity_handling.o m_ncdf_siesta.o m_ncdf_io.o m_exp_coord.o > flook_siesta.o siesta_dicts.o m_cite.o m_ts_io.o nag.o pxf.o sockets.o > fsockets.o siesta.o libfdf.a libwxml.a libxmlparser.a \ > libSiestaXC.a libmpi_f90.a \ > libsiestaLAPACK.a libsiestaBLAS.a libsiestaLAPACK.a > libncdf.a libfdict.a libfdict.a -lnetcdff -lnetcdf -lhdf5_hl -lhdf5 > -lz -lflookall -ldl > cdiag.o: In function `cdiag_': > /home/dolphin/Desktop/siesta-4.1-b3/Src/cdiag.F:245: undefined reference > to `blacs_gridinfo_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/cdiag.F:251: undefined reference > to `descinit_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/cdiag.F:259: undefined reference > to `numroc_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/cdiag.F:260: undefined reference > to `numroc_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/cdiag.F:264: undefined reference > to `descinit_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/cdiag.F:323: undefined reference > to `blacs_gridinfo_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/cdiag.F:324: undefined reference > to `indxg2p_' > ............................................................ > ......................... > ............................................................ > ............................................. > ............................................................ > ............................................. > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:2038: undefined > reference to `pzgeadd_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:2061: undefined > reference to `pzgeadd_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:2084: undefined > reference to `pzgemm_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1756: undefined > reference to `pzgeadd_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1618: undefined > reference to `blacs_get_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1619: undefined > reference to `blacs_gridinit_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1626: undefined > reference to `blacs_gridinfo_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1627: undefined > reference to `numroc_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1634: undefined > reference to `descinit_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1636: undefined > reference to `descinit_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1638: undefined > reference to `descinit_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:2156: undefined > reference to `pzlaset_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1909: undefined > reference to `pzgemm_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1925: undefined > reference to `pzgemm_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1843: undefined > reference to `pzgetrf_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1847: undefined > reference to `pzgetri_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:1855: undefined > reference to `pzgetri_' > m_zminim.o: In function `__m_zminim_MOD_calc_densmat': > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:2566: undefined > reference to `pzgemm_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:2568: undefined > reference to `pzgemm_' > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_zminim.F90:2570: undefined > reference to `pzgemm_' > diagonalizeHk.o: In function `diagonalizehk_': > /home/dolphin/Desktop/siesta-4.1-b3/Src/diagonalizeHk.F90:226: undefined > reference to `numroc_' > m_orderbands.o: In function `__m_orderbands_MOD_order_index': > /home/dolphin/Desktop/siesta-4.1-b3/Src/m_orderbands.F:212: undefined > reference to `indxg2p_' > collect2: error: ld returned 1 exit status > Makefile:419: recipe for target 'siesta' failed > make: *** [siesta] Error 1 > > > Please help me to solve this problem. .... > > > Thanking you. > with regards, > Bibhas > > > > > -- Kind regards Nick
