Hi, Try linking bare BLACS library after BLACSCINIT and BLACSF77INIT. Also I do suggest upgrading to a newer scalapack (2.0.x) that come with blacs stuff already incorporated.
Good luck, Roberto On 12/20/2017 08:30 AM, Sunetra Das wrote:
Dear Siesta users, I have been trying to install siesta-3.2-pl3 in a cluster computer in parallel. I have already installed the same in another server computer, but faced no issues then. But this time at the final 'make' command I am getting the following list of errors: /*==> Incorporating information about present compilation (compiler and flags) make[1]: Entering directory `/home/joydeep/SIESTA-PARALLEL/siesta-3.2-pl3/Obj' /home/joydeep/SIESTA-PARALLEL/mpich-install/bin/mpif90 -c -g -O2  `FoX/FoX-config --fcflags` -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT compinfo.F90 make[1]: Leaving directory `/home/joydeep/SIESTA-PARALLEL/siesta-3.2-pl3/Obj' #@rm -f compinfo.F90 /home/joydeep/SIESTA-PARALLEL/mpich-install/bin/mpif90 -o siesta \        automatic_cell.o atom_options.o arw.o atomlwf.o bands.o basis_enthalpy.o bessph.o bonds.o born_charge.o cgwf.o chkdim.o chkgmx.o chempot.o coceri.o constr.o coxmol.o cross.o compute_norm.o m_partial_charges.o denmat.o denmatlomem.o detover.o dfscf.o dhscf.o diagon.o digcel.o fft3d.o diagg.o diagk.o diagk_file.o diagkp.o diag2g.o diag2k.o diagpol.o diagsprl.o dipole.o dismin.o dnaefs.o doping.o dot.o m_efield.o egandd.o ener3.o ener3lomem.o extrapolon.o fixed.o flib_spline.o gradient.o gradientlomem.o grdsam.o hsparse.o idiag.o initatom.o inver.o iodm_netcdf.o iodmhs_netcdf.o iogrid_netcdf.o iolwf.o iozm.o ipack.o iopipes.o iowfs_netcdf.o kgrid.o kgridinit.o kinefsm.o ksv.o ksvinit.o linpack.o local_DOS.o madelung.o matel.o meshmatrix.o memory.o meshsubs.o metaforce.o m_check_supercell.o m_filter.o mulliken.o minvec.o m_pulay.o naefs.o new_dm.o normalize_dm.o ordern.o outcell.o outcoor.o paste.o pdos.o pdosg.o pdosk.o pdoskp.o phirphi.o pixmol.o plcharge.o projected_DOS.o propor.o ran3.o reclat.o redcel.o reinit.o reord.o rhoofd.o rhoofdsp.o rhooda.o savepsi.o shaper.o timer.o vmb.o vmat.o vmatsp.o volcel.o xc.o cellxc.o cdiag.o rdiag.o cgvc.o cgvc_zmatrix.o m_convergence.o iocg.o ioeig.o iofa.o iokp.o iomd.o typecell.o ofc.o poison.o readsp.o radfft.o write_md_record.o kpoint_grid.o find_kgrid.o proximity_check.o state_init.o siesta_move.o setup_hamiltonian.o compute_dm.o mixer.o scfconvergence_test.o post_scf_work.o state_analysis.o write_subs.o siesta_init.o struct_init.o siesta_options.o siesta_geom.o siesta_analysis.o siesta_end.o siesta_forces.o siesta.o io.o sparse_matrices.o coor.o atm_transfer.o broadcast_basis.o eggbox.o dsyevds.o zheevds.o optical.o phirphi_opt.o reoptical.o transition_rate.o initparallel.o show_distribution.o setspatial.o setatomnodes.o uncell.o cart2frac.o obc.o precision.o sys.o m_cell.o recipes.o files.o spatial.o parallel.o parallelsubs.o parsing.o chemical.o xcmod.o atom.o atmparams.o m_mpi_utils.o m_fdf_global.o m_history.o m_iorho.o atmfuncs.o listsc.o memoryinfo.o m_memory.o sorting.o atomlist.o atm_types.o old_atmfuncs.o radial.o alloc.o phonon.o spher_harm.o periodic_table.o version.o timestamp.o basis_types.o xml.o pseudopotential.o basis_specs.o basis_io.o onmod.o densematrix.o writewave.o on_subs.o fermid.o m_broyddj.o electrostatic.o mneighb.o globalise.o siesta_cmlsubs.o siesta_cml.o units.o zmatrix.o m_broyden_mixing.o forhar.o m_walltime.o m_wallclock.o m_iostruct.o nlefsm.o overfsm.o overlap.o conjgr.o conjgr_old.o m_energies.o m_steps.o m_broyddj_nocomm.o broyden_optim.o ioxv.o dynamics.o md_out.o molecularmechanics.o zm_broyden_optim.o cell_broyden_optim.o remove_intramol_pressure.o m_ntm.o m_dipol.o m_kinetic.o m_rmaxh.o m_forces.o m_stress.o m_eo.o m_spin.o m_gamma.o m_hsx.o m_fire.o get_target_stress.o fire_optim.o zm_fire_optim.o cell_fire_optim.o m_fire_para.o m_fire_mixing.o write_raw_efs.o m_iodm.o m_sparse.o kpoint_pdos.o domain_decom.o schecomm.o printmatrix.o qsort.o mmio.o pspltm1.o lenstr.o setup_ordern_indexes.o nag.o pxf.o libfdf.a libxmlparser.a libmpi_f90.a\               dc_lapack.a `FoX/FoX-config --libs --wcml` /home/joydeep/SIESTA-PARALLEL/scalapack-1.8.0/libscalapack.a /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacsCinit_MPI-LINUX-0.a /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacsF77init_MPI-LINUX-0.a /home/joydeep/SIESTA-PARALLEL/lapack-3.5.0/liblapack.a /home/joydeep/SIESTA-PARALLEL/BLAS-3.5.0/blas_LINUX.a /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(BI_BlacsAbort.o): In function `BI_BlacsAbort': BI_BlacsAbort.c:(.text+0x1e): undefined reference to `ompi_mpi_comm_world' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igesd2d_.o): In function `igesd2d_': igesd2d_.c:(.text+0x2b): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgesd2d_.o): In function `dgesd2d_': dgesd2d_.c:(.text+0x2b): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igerv2d_.o): In function `igerv2d_': igerv2d_.c:(.text+0x2b): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgerv2d_.o): In function `dgerv2d_': dgerv2d_.c:(.text+0x2b): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igebs2d_.o): In function `igebs2d_': igebs2d_.c:(.text+0xb0): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgebs2d_.o): In function `dgebs2d_': dgebs2d_.c:(.text+0xb0): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igebr2d_.o): In function `igebr2d_': igebr2d_.c:(.text+0xbe): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgebr2d_.o): In function `dgebr2d_': dgebr2d_.c:(.text+0xbe): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dtrbs2d_.o): In function `dtrbs2d_': dtrbs2d_.c:(.text+0xd7): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dtrbr2d_.o): In function `dtrbr2d_': dtrbr2d_.c:(.text+0xe3): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igsum2d_.o): In function `igsum2d_': igsum2d_.c:(.text+0x16b): undefined reference to `ompi_mpi_int' igsum2d_.c:(.text+0x173): undefined reference to `ompi_mpi_int' igsum2d_.c:(.text+0x390): undefined reference to `ompi_mpi_op_sum' igsum2d_.c:(.text+0x395): undefined reference to `ompi_mpi_int' igsum2d_.c:(.text+0x478): undefined reference to `ompi_mpi_op_sum' igsum2d_.c:(.text+0x480): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgsum2d_.o): In function `dgsum2d_': dgsum2d_.c:(.text+0x169): undefined reference to `ompi_mpi_double' dgsum2d_.c:(.text+0x171): undefined reference to `ompi_mpi_double' dgsum2d_.c:(.text+0x2d8): undefined reference to `ompi_mpi_op_sum' dgsum2d_.c:(.text+0x2dd): undefined reference to `ompi_mpi_double' dgsum2d_.c:(.text+0x498): undefined reference to `ompi_mpi_op_sum' dgsum2d_.c:(.text+0x4a0): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igamx2d_.o): In function `igamx2d_': igamx2d_.c:(.text+0x354): undefined reference to `ompi_mpi_int' igamx2d_.c:(.text+0x360): undefined reference to `ompi_mpi_unsigned_short' igamx2d_.c:(.text+0x495): undefined reference to `ompi_mpi_int' igamx2d_.c:(.text+0x49d): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgamx2d_.o): In function `dgamx2d_': dgamx2d_.c:(.text+0x354): undefined reference to `ompi_mpi_double' dgamx2d_.c:(.text+0x360): undefined reference to `ompi_mpi_unsigned_short' dgamx2d_.c:(.text+0x495): undefined reference to `ompi_mpi_double' dgamx2d_.c:(.text+0x49d): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igamn2d_.o): In function `igamn2d_': igamn2d_.c:(.text+0x354): undefined reference to `ompi_mpi_int' igamn2d_.c:(.text+0x360): undefined reference to `ompi_mpi_unsigned_short' igamn2d_.c:(.text+0x495): undefined reference to `ompi_mpi_int' igamn2d_.c:(.text+0x49d): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgamn2d_.o): In function `dgamn2d_': dgamn2d_.c:(.text+0x354): undefined reference to `ompi_mpi_double' dgamn2d_.c:(.text+0x360): undefined reference to `ompi_mpi_unsigned_short' dgamn2d_.c:(.text+0x495): undefined reference to `ompi_mpi_double' dgamn2d_.c:(.text+0x49d): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(blacs_get_.o): In function `blacs_get_': blacs_get_.c:(.text+0x92): undefined reference to `ompi_mpi_comm_world' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(blacs_gridmap_.o): In function `blacs_gridmap_': blacs_gridmap_.c:(.text+0xe9): undefined reference to `ompi_mpi_comm_null' blacs_gridmap_.c:(.text+0x3a7): undefined reference to `ompi_mpi_float' blacs_gridmap_.c:(.text+0x3cc): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igesd2d_.C): In function `Cigesd2d': igesd2d_.c:(.text+0x29): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgesd2d_.C): In function `Cdgesd2d': dgesd2d_.c:(.text+0x29): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igerv2d_.C): In function `Cigerv2d': igerv2d_.c:(.text+0x29): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgerv2d_.C): In function `Cdgerv2d': dgerv2d_.c:(.text+0x29): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgebs2d_.C): In function `Cdgebs2d': dgebs2d_.c:(.text+0xa5): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgebr2d_.C): In function `Cdgebr2d': dgebr2d_.c:(.text+0xaa): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(dgsum2d_.C): In function `Cdgsum2d': dgsum2d_.c:(.text+0x118): undefined reference to `ompi_mpi_double' dgsum2d_.c:(.text+0x120): undefined reference to `ompi_mpi_double' dgsum2d_.c:(.text+0x251): undefined reference to `ompi_mpi_op_sum' dgsum2d_.c:(.text+0x256): undefined reference to `ompi_mpi_double' dgsum2d_.c:(.text+0x460): undefined reference to `ompi_mpi_op_sum' dgsum2d_.c:(.text+0x468): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(igamn2d_.C): In function `Cigamn2d': igamn2d_.c:(.text+0x33b): undefined reference to `ompi_mpi_int' igamn2d_.c:(.text+0x347): undefined reference to `ompi_mpi_unsigned_short' igamn2d_.c:(.text+0x44a): undefined reference to `ompi_mpi_int' igamn2d_.c:(.text+0x452): undefined reference to `ompi_mpi_int' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(blacs_get_.C): In function `Cblacs_get': blacs_get_.c:(.text+0x5f): undefined reference to `ompi_mpi_comm_world' blacs_get_.c:(.text+0x92): undefined reference to `ompi_mpi_comm_world' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(Cblacs_gridmap_.C): In function `Cblacs_gridmap': blacs_gridmap_.c:(.text+0x139): undefined reference to `ompi_mpi_comm_null' blacs_gridmap_.c:(.text+0x3f0): undefined reference to `ompi_mpi_float' blacs_gridmap_.c:(.text+0x415): undefined reference to `ompi_mpi_double' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(Csys2blacs_handle_.C): In function `Csys2blacs_handle': sys2blacs_handle_.c:(.text+0x20): undefined reference to `ompi_mpi_comm_null' sys2blacs_handle_.c:(.text+0x79): undefined reference to `ompi_mpi_comm_null' sys2blacs_handle_.c:(.text+0xa5): undefined reference to `ompi_mpi_comm_null' sys2blacs_handle_.c:(.text+0xd6): undefined reference to `ompi_mpi_comm_world' sys2blacs_handle_.c:(.text+0x199): undefined reference to `ompi_mpi_comm_null' sys2blacs_handle_.c:(.text+0x1ad): undefined reference to `ompi_mpi_comm_null' sys2blacs_handle_.c:(.text+0x1c1): undefined reference to `ompi_mpi_comm_null' sys2blacs_handle_.c:(.text+0x1d5): undefined reference to `ompi_mpi_comm_null' sys2blacs_handle_.c:(.text+0x1e9): undefined reference to `ompi_mpi_comm_null' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(Csys2blacs_handle_.C):sys2blacs_handle_.c:(.text+0x1fa): more undefined references to `ompi_mpi_comm_null' follow /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(Csys2blacs_handle_.C): In function `Csys2blacs_handle': sys2blacs_handle_.c:(.text+0x2c0): undefined reference to `ompi_mpi_comm_world' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(Csys2blacs_handle_.C): In function `.LC2': sys2blacs_handle_.c:(.rodata.cst8+0x0): undefined reference to `ompi_mpi_comm_null' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(Cblacs2sys_handle_.C): In function `Cblacs2sys_handle': blacs2sys_handle_.c:(.text+0x2f): undefined reference to `ompi_mpi_comm_null' /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a(BI_Pack.o): In function `BI_Pack': BI_Pack.c:(.text+0x56): undefined reference to `ompi_mpi_packed' collect2: error: ld returned 1 exit status make: *** [siesta] Error 1 */ I have installed all other necessary softwares to be loaded before this. The arch.make file used by me is given below: /* # # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autonoma de Madrid: # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal # and J.M.Soler, 1996- . # # Use of this software constitutes agreement with the full conditions # given in the SIESTA license, as signed by all legitimate users. # .SUFFIXES: .SUFFIXES: .f .F .o .a .f90 .F90 SIESTA_ARCH=x86_64-unknown-linux-gnu--unknown FPP= FPP_OUTPUT= FC=/home/joydeep/SIESTA-PARALLEL/mpich-install/bin/mpif90 RANLIB=ranlib SYS=nag SP_KIND=4 DP_KIND=8 KINDS=$(SP_KIND) $(DP_KIND) FFLAGS=-g -O2 FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS= ARFLAGS_EXTRA= FCFLAGS_fixed_f= FCFLAGS_free_f90= FPPFLAGS_fixed_F= FPPFLAGS_free_F90= BLAS_LIBS=/home/joydeep/SIESTA-PARALLEL/BLAS-3.5.0/blas_LINUX.a LAPACK_LIBS=/home/joydeep/SIESTA-PARALLEL/lapack-3.5.0/liblapack.a BLACS_LIBS=/home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacsCinit_MPI-LINUX-0.a /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacs_MPI-LINUX-0.a /home/joydeep/SIESTA-PARALLEL/BLACS/LIB/blacsF77init_MPI-LINUX-0.a SCALAPACK_LIBS=/home/joydeep/SIESTA-PARALLEL/scalapack-1.8.0/libscalapack.a COMP_LIBS=dc_lapack.a NETCDF_LIBS= NETCDF_INTERFACE= LIBS=$(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) $<*/ Any suggestion would be appreciated. Please help me in solving the issue. Thank you in advance. Regards, Sunetra Das
