Compiling Issue: VASP 6.5.0

[ankai_wang]

Hello,

We are trying to install VASP 6.5.0 on our cluster, but keep getting the error:

Code: Select all

/opt/rh/gcc-toolset-11/root/usr/bin/ld: /shared/aocl-linux-gcc-3.1.0/3.1.0//lib/libscalapack.so: undefined reference to `_gfortran_os_error_at@GFORTRAN_10'
collect2: error: ld returned 1 exit status
make[2]: *** [makefile:153: vasp] Error 1
make[2]: Leaving directory '/shared/vasp/vasp.6.5.0/build/gam'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:150: all] Error 1
make[1]: Leaving directory '/shared/vasp/vasp.6.5.0/build/gam'
make: *** [makefile:17: gam] Error 2

We have an AMD EPYC machine, I have attached the make file here.

Thank you for your support!

[ahampel]

Hi Ankai_wang,

thank you for reaching out to us on the official VASP forum.

I just tried to compile the 6.5 release using gcc 11.2, openmpi 4.1.2 , and aocl blas / lapack libraries version 3.1.0 without any problems. Did you successfully compile older versions of VASP? I just took the arch/makefile.include.gnu_ompi_aocl makefile and run make all. No problems.

1) The error typically points to a mismatch between the libgfortran library found by the linker and the one in the blas implementation, i.e. the gfortran compiler used does not match the one the linker found. Can you check if gfortran --version , mpif90 --version, and g++ --version, all show coherent versions from the same path (also check maybe which gfortran).

2) Did you successfully compiled previous versions of VASP with this setup?

3) Can you please share with me where the error occurred during compiling. Right in the beginning or at the very last step, i.e. here:

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mpif90 -o vasp c2f_interface.o simd.o base.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp_struct.o openacc_struct.o offload_struct.o mpi.o mpi_shmem.o main_mpi.o mathtools.o profiling.o bse_struct.o ...

You can also do make veryclean then run make std &> log.build and then attach the log.build file here. Then I can maybe better assess what the problem is.

Best,
Alex H.

[ankai_wang]

Alex,

Thank you so much for your reply.

gfortran and g++ compilers are installed in the same location and version, mpif90 was installed in a different location, but it was the same version of gnu, and openmpi module was loaded in the system. We did not compile any previous version of VASP on this machine before. Please find the code where the compiling stopped below,

Code: Select all

mpif90 -ffree-form -ffree-line-length-none -w -ffpe-summary=none -march=native -fallow-argument-mismatch -O0 -I/shared/aocl-linux-gcc-3.1.0/3.1.0//include -I/shared/hdf5/hdf5-1.14.0/hdf5//include -I/shared/libxc/libxc-7.0.0/build//include -I/shared/vasp_optional_packages/dftd4-3.7.0/build/include/dftd4/GNU-8.5.0  -I/shared/vasp_optional_packages/libmbd-0.12.8//build/src/modules/  -c main.f90
mpif90 -o vasp c2f_interface.o simd.o base.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp_struct.o openacc_struct.o offload_struct.o mpi.o mpi_shmem.o main_mpi.o mathtools.o profiling.o bse_struct.o mgrid_struct.o pot_struct.o hamil_struct.o radial_struct.o pseudo_struct.o wave_struct.o nl_struct.o mkpoints_struct.o bandgap_struct.o poscar_struct.o esf_struct.o afqmc_struct.o minimax_struct.o setex_struct.o locproj_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o constant.o plugins.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_string.o ml_ff_tutor.o ml_ff_constant.o ml_ff_mpi_help.o ml_ff_neighbor.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o scala_struct.o ini.o scala.o nvcuda.o crayhip.o intelmkl.o openmp.o openacc.o offload.o scalapack_wrappers.o blas_wrappers.o lapack_wrappers.o asa.o lattice.o poscar.o fft_comm.o fftw.o fft_wrappers.o fft_base.o mgrid.o libmbd.o ml_asa2.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff2.o ml_ff_ff3.o ml_ff_ff.o ml_ff_mlff.o vaspml.o ldalib.o wpbe.o ggalib.o mbj.o mggalib.o vdw_nl.o xc_driver.o setex.o pseudo.o radial.o gridq.o coulomb_cutoff.o ebs.o symlib.o gauss_quad.o m_unirnk.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o tau_mu.o fexcg.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o mkpoints_full.o charge.o us.o extpot.o paw.o Lebedev-Laikov.o stockholder.o pot_electrostat.o dipol.o solvation.o scpc.o fermi_energy.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o bandgap_tools.o pot.o sphpro.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o supercell.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_reader.o ml_interface_writer.o ml_interface.o coulomb_cutoff_gradients.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_full.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.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 minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_varpro.o minimax.o umco.o mlwf.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_lanczos.o bse.o bse_driver.o time_propagation.o esf.o acfdt.o afqmc.o rpax.o chi.o dmft.o GG_base.o acfdt_GG.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o wave_rotator.o wave_window.o wap.o elphon_potential_struct.o elphon_base.o elphon_triplets.o elphon_potential.o elphon_accumulators.o elphon_kgrid.o transport.o elphon_common.o elphon_mels.o elphon_selfen_ph.o elphon_driver.o linear_response.o auger.o dmatrix.o phonon.o elphon_derivative.o wannier_mats.o elphon.o core_con_mat.o embed.o rpa_high.o  main.o  -Llib -ldmy -Lparser -lparser -lstdc++ -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lscalapack -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lflame -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lblis -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lfftw3 -L/shared/hdf5/hdf5-1.14.0/hdf5//lib -lhdf5_fortran -L/shared/vasp_optional_packages/wannier90-3.1.0/build//lib -lwannier -L/shared/libxc/libxc-7.0.0/build//lib -lxcf03 -lxc -L/shared/vasp_optional_packages/libbeef-master/build//lib -lbeef -L/shared/vasp_optional_packages/dftd4-3.7.0/build/lib64 -ldftd4 -L/shared/vasp_optional_packages/libmbd-0.12.8//build/src -lmbd
/opt/rh/gcc-toolset-11/root/usr/bin/ld: /shared/aocl-linux-gcc-3.1.0/3.1.0//lib/libscalapack.so: undefined reference to `_gfortran_os_error_at@GFORTRAN_10'
collect2: error: ld returned 1 exit status
make[2]: *** [makefile:153: vasp] Error 1
make[2]: Leaving directory '/shared/vasp/vasp.6.5.0/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:150: all] Error 1
make[1]: Leaving directory '/shared/vasp/vasp.6.5.0/build/std'
make: *** [makefile:17: std] Error 2
make: *** Waiting for unfinished jobs....
mpif90 -o vasp c2f_interface.o simd.o base.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp_struct.o openacc_struct.o offload_struct.o mpi.o mpi_shmem.o main_mpi.o mathtools.o profiling.o bse_struct.o mgrid_struct.o pot_struct.o hamil_struct.o radial_struct.o pseudo_struct.o wave_struct.o nl_struct.o mkpoints_struct.o bandgap_struct.o poscar_struct.o esf_struct.o afqmc_struct.o minimax_struct.o setex_struct.o locproj_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o constant.o plugins.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_string.o ml_ff_tutor.o ml_ff_constant.o ml_ff_mpi_help.o ml_ff_neighbor.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o scala_struct.o ini.o scala.o nvcuda.o crayhip.o intelmkl.o openmp.o openacc.o offload.o scalapack_wrappers.o blas_wrappers.o lapack_wrappers.o asa.o lattice.o poscar.o fft_comm.o fftw.o fft_wrappers.o fft_base.o mgrid.o libmbd.o ml_asa2.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff2.o ml_ff_ff3.o ml_ff_ff.o ml_ff_mlff.o vaspml.o ldalib.o wpbe.o ggalib.o mbj.o mggalib.o vdw_nl.o xc_driver.o setex.o pseudo.o radial.o gridq.o coulomb_cutoff.o ebs.o symlib.o gauss_quad.o m_unirnk.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o tau_mu.o fexcg.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o mkpoints_full.o charge.o us.o extpot.o paw.o Lebedev-Laikov.o stockholder.o pot_electrostat.o dipol.o solvation.o scpc.o fermi_energy.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o bandgap_tools.o pot.o sphpro.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o supercell.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_reader.o ml_interface_writer.o ml_interface.o coulomb_cutoff_gradients.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_full.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.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 minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_varpro.o minimax.o umco.o mlwf.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_lanczos.o bse.o bse_driver.o time_propagation.o esf.o acfdt.o afqmc.o rpax.o chi.o dmft.o GG_base.o acfdt_GG.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o wave_rotator.o wave_window.o wap.o elphon_potential_struct.o elphon_base.o elphon_triplets.o elphon_potential.o elphon_accumulators.o elphon_kgrid.o transport.o elphon_common.o elphon_mels.o elphon_selfen_ph.o elphon_driver.o linear_response.o auger.o dmatrix.o phonon.o elphon_derivative.o wannier_mats.o elphon.o core_con_mat.o embed.o rpa_high.o  main.o  -Llib -ldmy -Lparser -lparser -lstdc++ -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lscalapack -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lflame -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lblis -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lfftw3 -L/shared/hdf5/hdf5-1.14.0/hdf5//lib -lhdf5_fortran -L/shared/vasp_optional_packages/wannier90-3.1.0/build//lib -lwannier -L/shared/libxc/libxc-7.0.0/build//lib -lxcf03 -lxc -L/shared/vasp_optional_packages/libbeef-master/build//lib -lbeef -L/shared/vasp_optional_packages/dftd4-3.7.0/build/lib64 -ldftd4 -L/shared/vasp_optional_packages/libmbd-0.12.8//build/src -lmbd
/opt/rh/gcc-toolset-11/root/usr/bin/ld: /shared/aocl-linux-gcc-3.1.0/3.1.0//lib/libscalapack.so: undefined reference to `_gfortran_os_error_at@GFORTRAN_10'
collect2: error: ld returned 1 exit status
make[2]: *** [makefile:153: vasp] Error 1
make[2]: Leaving directory '/shared/vasp/vasp.6.5.0/build/ncl'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:150: all] Error 1
make[1]: Leaving directory '/shared/vasp/vasp.6.5.0/build/ncl'
make: *** [makefile:17: ncl] Error 2
mpif90 -o vasp c2f_interface.o simd.o base.o string.o tutor.o version.o build_info.o command_line.o vhdf5_base.o incar_reader.o reader_base.o openmp_struct.o openacc_struct.o offload_struct.o mpi.o mpi_shmem.o main_mpi.o mathtools.o profiling.o bse_struct.o mgrid_struct.o pot_struct.o hamil_struct.o radial_struct.o pseudo_struct.o wave_struct.o nl_struct.o mkpoints_struct.o bandgap_struct.o poscar_struct.o esf_struct.o afqmc_struct.o minimax_struct.o setex_struct.o locproj_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o constant.o plugins.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_string.o ml_ff_tutor.o ml_ff_constant.o ml_ff_mpi_help.o ml_ff_neighbor.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_shmem.o vdwforcefield_glb.o jacobi.o scala_struct.o ini.o scala.o nvcuda.o crayhip.o intelmkl.o openmp.o openacc.o offload.o scalapack_wrappers.o blas_wrappers.o lapack_wrappers.o asa.o lattice.o poscar.o fft_comm.o fftw.o fft_wrappers.o fft_base.o mgrid.o libmbd.o ml_asa2.o ml_ff_mpi.o ml_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff2.o ml_ff_ff3.o ml_ff_ff.o ml_ff_mlff.o vaspml.o ldalib.o wpbe.o ggalib.o mbj.o mggalib.o vdw_nl.o xc_driver.o setex.o pseudo.o radial.o gridq.o coulomb_cutoff.o ebs.o symlib.o gauss_quad.o m_unirnk.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o tau_mu.o fexcg.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o mkpoints_full.o charge.o us.o extpot.o paw.o Lebedev-Laikov.o stockholder.o pot_electrostat.o dipol.o solvation.o scpc.o fermi_energy.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o bandgap_tools.o pot.o sphpro.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o supercell.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_reader.o ml_interface_writer.o ml_interface.o coulomb_cutoff_gradients.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_full.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.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 minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_varpro.o minimax.o umco.o mlwf.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_lanczos.o bse.o bse_driver.o time_propagation.o esf.o acfdt.o afqmc.o rpax.o chi.o dmft.o GG_base.o acfdt_GG.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o wave_rotator.o wave_window.o wap.o elphon_potential_struct.o elphon_base.o elphon_triplets.o elphon_potential.o elphon_accumulators.o elphon_kgrid.o transport.o elphon_common.o elphon_mels.o elphon_selfen_ph.o elphon_driver.o linear_response.o auger.o dmatrix.o phonon.o elphon_derivative.o wannier_mats.o elphon.o core_con_mat.o embed.o rpa_high.o  main.o  -Llib -ldmy -Lparser -lparser -lstdc++ -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lscalapack -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lflame -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lblis -L/shared/aocl-linux-gcc-3.1.0/3.1.0//lib -lfftw3 -L/shared/hdf5/hdf5-1.14.0/hdf5//lib -lhdf5_fortran -L/shared/vasp_optional_packages/wannier90-3.1.0/build//lib -lwannier -L/shared/libxc/libxc-7.0.0/build//lib -lxcf03 -lxc -L/shared/vasp_optional_packages/libbeef-master/build//lib -lbeef -L/shared/vasp_optional_packages/dftd4-3.7.0/build/lib64 -ldftd4 -L/shared/vasp_optional_packages/libmbd-0.12.8//build/src -lmbd
/opt/rh/gcc-toolset-11/root/usr/bin/ld: /shared/aocl-linux-gcc-3.1.0/3.1.0//lib/libscalapack.so: undefined reference to `_gfortran_os_error_at@GFORTRAN_10'
collect2: error: ld returned 1 exit status
make[2]: *** [makefile:153: vasp] Error 1
make[2]: Leaving directory '/shared/vasp/vasp.6.5.0/build/gam'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:150: all] Error 1
make[1]: Leaving directory '/shared/vasp/vasp.6.5.0/build/gam'
make: *** [makefile:17: gam] Error 2

I also attached the end of log.build file:

Code: Select all

mpif90 -ffree-form -ffree-line-length-none -w -ffpe-summary=none -march=native -fallow-argument-mismatch -O2 -I/shared/aocl-linux-gcc-3.1.0/3.1.0//include -I/shared/hdf5/hdf5-1.14.0/hdf5//include -I/shared/libxc/libxc-7.0.0/build//include -I/shared/vasp_optional_packages/dftd4-3.7.0/build/include/dftd4/GNU-8.5.0  -I/shared/vasp_optional_packages/libmbd-0.12.8//build/src/modules/  -c mgrid.f90
gcc -E -C -w libmbd.F >libmbd.f90 -DHOST=\"LinuxGNU\" -DMPI -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK -DCACHE_SIZE=4000 -Davoidalloc -Dvasp6 -Dtbdyn -Dfock_dblbuf -DVASP_HDF5 -DVASP2WANNIER90 -DUSELIBXC -Dlibbeef -DLIBMBD -DNGZhalf -I/shared/aocl-linux-gcc-3.1.0/3.1.0//include -I/shared/hdf5/hdf5-1.14.0/hdf5//include -I/shared/libxc/libxc-7.0.0/build//include -I/shared/vasp_optional_packages/dftd4-3.7.0/build/include/dftd4/GNU-8.5.0  -I/shared/vasp_optional_packages/libmbd-0.12.8//build/src/modules/
mpif90 -ffree-form -ffree-line-length-none -w -ffpe-summary=none -march=native -fallow-argument-mismatch -O2 -I/shared/aocl-linux-gcc-3.1.0/3.1.0//include -I/shared/hdf5/hdf5-1.14.0/hdf5//include -I/shared/libxc/libxc-7.0.0/build//include -I/shared/vasp_optional_packages/dftd4-3.7.0/build/include/dftd4/GNU-8.5.0  -I/shared/vasp_optional_packages/libmbd-0.12.8//build/src/modules/  -c libmbd.f90
libmbd.F:57:11:

   57 |       use mkpoints, only: kpoints_struct
      |           1
Fatal Error: Cannot open module file 'mkpoints.mod' for reading at (1): No such file or directory
compilation terminated.
make[2]: *** [makefile:195: libmbd.o] Error 1
make[2]: Leaving directory '/shared/vasp/vasp.6.5.0/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:150: all] Error 1
make[1]: Leaving directory '/shared/vasp/vasp.6.5.0/build/std'
make: *** [makefile:17: std] Error 2

Ankai

[ahampel]

Hm this is a tough one. Can you please share the output of (while all the modules are loaded that you used for compiling VASP):

Code: Select all

ldd /shared/aocl-linux-gcc-3.1.0/3.1.0/lib/libscalapack.so

and also of

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which gfortran

If everything is correct then libgfortran lives somewhere close to the gfortran compiler, i.e. for me which gfortran points to:

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/opt/share/spack-0.17/opt/spack/linux-centos8-x86_64/gcc-8.3.1/gcc-11.2.0-lj66.../bin/gfortran

and then I find libgfortran.so.5 in:

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/opt/share/spack-0.17/opt/spack/linux-centos8-x86_64/gcc-8.3.1/gcc-11.2.0-lj66.../lib64/libgfortran.so.5

, which matches the found libgfortran in libscalapack.so . This we have to check. I suspect that libgfortran in libscalapack points to a libgfortran of a different gfortran installation, which we can fix by specifying via LD_LIBRARY_PATH the correct libgfortran location.

Best,
Alex

[ankai_wang]

Hi Alex,

Thank you for looking into this.

Here is the output for # ldd ...libscalapack.so

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/shared/aocl-linux-gcc-3.1.0/3.1.0/lib/libscalapack.so: /lib64/libgfortran.so.5: version `GFORTRAN_10' not found (required by /shared/aocl-linux-gcc-3.1.0/3.1.0/lib/libscalapack.so)
        linux-vdso.so.1 (0x00007ffd4a54b000)
        libflame.so.3 => /shared/aocl-linux-gcc-3.1.0/3.1.0/lib/libflame.so.3 (0x00007f27d116c000)
        libblis-mt.so.3 => /shared/aocl-linux-gcc-3.1.0/3.1.0/lib/libblis-mt.so.3 (0x00007f27d0837000)
        libmpi_usempif08.so.40 => /shared/openmpi/openmpi-4.1.5-gcc/build/lib/libmpi_usempif08.so.40 (0x00007f27d2f7b000)
        libmpi_usempi_ignore_tkr.so.40 => /shared/openmpi/openmpi-4.1.5-gcc/build/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007f27d2f6a000)
        libmpi_mpifh.so.40 => /shared/openmpi/openmpi-4.1.5-gcc/build/lib/libmpi_mpifh.so.40 (0x00007f27d2f05000)
        libmpi.so.40 => /shared/openmpi/openmpi-4.1.5-gcc/build/lib/libmpi.so.40 (0x00007f27d2dcd000)
        libgfortran.so.5 => /lib64/libgfortran.so.5 (0x00007f27d03a6000)
        libm.so.6 => /lib64/libm.so.6 (0x00007f27d0024000)
        libgomp.so.1 => /lib64/libgomp.so.1 (0x00007f27cfdec000)
        libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f27cfbd4000)
        libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00007f27cf993000)
        libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f27cf773000)
        libc.so.6 => /lib64/libc.so.6 (0x00007f27cf3ae000)
        /lib64/ld-linux-x86-64.so.2 (0x00007f27d2d90000)
        librt.so.1 => /lib64/librt.so.1 (0x00007f27cf1a6000)
        libopen-rte.so.40 => /shared/openmpi/openmpi-4.1.5-gcc/build/lib/libopen-rte.so.40 (0x00007f27cf0ec000)
        libopen-pal.so.40 => /shared/openmpi/openmpi-4.1.5-gcc/build/lib/libopen-pal.so.40 (0x00007f27cefdf000)
        libdl.so.2 => /lib64/libdl.so.2 (0x00007f27ceddb000)
        libudev.so.1 => /lib64/libudev.so.1 (0x00007f27ceb44000)
        libpciaccess.so.0 => /lib64/libpciaccess.so.0 (0x00007f27ce93a000)
        libutil.so.1 => /lib64/libutil.so.1 (0x00007f27ce736000)
        libz.so.1 => /lib64/libz.so.1 (0x00007f27ce51e000)
        libmount.so.1 => /lib64/libmount.so.1 (0x00007f27ce2c4000)
        libblkid.so.1 => /lib64/libblkid.so.1 (0x00007f27ce071000)
        libuuid.so.1 => /lib64/libuuid.so.1 (0x00007f27cde69000)
        libselinux.so.1 => /lib64/libselinux.so.1 (0x00007f27cdc3f000)
        libpcre2-8.so.0 => /lib64/libpcre2-8.so.0 (0x00007f27cd9bb000)

and # which gfortran

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/opt/rh/gcc-toolset-11/root/usr/bin/gfortran

It's probably I did something wrong, I just tried to set library path for libgfortran but still failed.

Thank you again for your support!

Ankai

[ahampel]

Okay at least we understand now what the problem is. This libgfortran.so.5 => /lib64/libgfortran.so.5 is definitely the problem. This libgfortran might be very old (depending on the system gfortran). Is there a libgfortran somewhere in:

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/opt/rh/gcc-toolset-11/root/usr/

You said you tried to set the library path? What did you do exactly? I imagine setting something like (assuming there is a libgfortran in /opt/rh/gcc-toolset-11/root/usr/lib64):

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export LIBRARY_PATH=/opt/rh/gcc-toolset-11/root/usr/lib64:$LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/rh/gcc-toolset-11/root/usr/lib64:$LD_LIBRARY_PATH

should really solve the problem. You can run the ldd command again on libscalapack to check whether in now takes a different libgfortran. In any way this must somehow mean the the environment settings are the problem here, or that there is no other libgfortran shipped with this toolchain which would be annoying.

Best,
Alex H.