I am encountering problems of what I think is related to blas, still, I am not sure the origin. What I have tried so far is:
-> use blas, scalapack located at /usr/lib/x86_64-linux-gnu (obtained from sudo apt-get ...)
-> compile separately openBlas and scalapack (not using sudo apt-get ...) and be sure that in the makefile.include are the proper paths.
Nevertheless, in both ways, I keep getting the errors:
Code: Select all
mkdir build/std ; \
cp src/makefile src/.objects makefile.include build/std ; \
make -C build/std VERSION=std all
mkdir: cannot create directory ‘build/std’: File exists
make[1]: Entering directory '/home/mss/vasp.5.4.4.pl2/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/home/mss/vasp.5.4.4.pl2/build/std/lib'
make libdmy.a
make[3]: Entering directory '/home/mss/vasp.5.4.4.pl2/build/std/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/home/mss/vasp.5.4.4.pl2/build/std/lib'
make[2]: Leaving directory '/home/mss/vasp.5.4.4.pl2/build/std/lib'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
make[2]: Entering directory '/home/mss/vasp.5.4.4.pl2/build/std'
mpif90 -o vasp c2f_interface.o base.o profiling.o openmp.o mpi.o mpi_shmem.o smart_allocate.o xml.o constant.o jacobi.o main_mpi.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o radial.o pseudo.o gridq.o ebs.o mkpoints.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symlib.o symmetry.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o hyperfine.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o pot.o dos.o elf.o tet.o tetweight.o hamil_rot.o chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o tutor.o xml_writer.o brent.o stufak.o fileio.o opergrid.o stepver.o chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o pead.o subrot.o subrot_scf.o paircorrection.o rpa_force.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o lcao_bare.o locproj.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o varpro.o minimax.o mlwf.o wnpr.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o acfdt.o chi.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o dmft.o auger.o dmatrix.o elphon.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /usr/lib/x86_64-linux-gnu/libfftw3.a main.o -Llib -ldmy -L/usr/lib/x86_64-linux-gnu -lscalapack-openmpi -L/usr/lib/x86_64-linux-gnu -llapack -L/usr/lib/x86_64-linux-gnu -lf77blas -latlas
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: warning: libblas.so.3, needed by /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so, not found (try using -rpath or -rpath-link)
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: warning: libgfortran.so.4, needed by /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so, not found (try using -rpath or -rpath-link)
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: warning: libopenblas.so.0, needed by /usr/lib/x86_64-linux-gnu/liblapack.so, not found (try using -rpath or -rpath-link)
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: warning: libopen-pal.so.20, needed by /usr/lib/x86_64-linux-gnu/libmpi_mpifh.so, not found (try using -rpath or -rpath-link)
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: warning: libopen-rte.so.20, needed by /usr/lib/x86_64-linux-gnu/libmpi.so, not found (try using -rpath or -rpath-link)
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: warning: libhwloc.so.5, needed by /usr/lib/x86_64-linux-gnu/libmpi.so, not found (try using -rpath or -rpath-link)
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: locproj.o: in function `__locproj_MOD_lprj_reader':
locproj.f90:(.text+0x82d3): undefined reference to `parse_file_C'
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: locproj.f90:(.text+0x8331): undefined reference to `fill_basis_info_C'
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: locproj.f90:(.text+0x8344): undefined reference to `free_parser_C'
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: locproj.f90:(.text+0x8d2e): undefined reference to `free_parser_C'
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: /usr/lib/x86_64-linux-gnu/libmpi.so: undefined reference to `opal_argv_append'
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: /usr/lib/x86_64-linux-gnu/liblapack.so: undefined reference to `zlauum_L_parallel'
/home/mss/miniconda3/bin/../lib/gcc/x86_64-conda-linux-gnu/9.3.0/../../../../x86_64-conda-linux-gnu/bin/ld: /usr/lib/x86_64-linux-gnu/libmpi.so: undefined reference to `mca_base_var_get'
Thank you in advance!