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
