Hello,
In short:
we are trying to install vasp.6.5.0 according to wiki/index.php/Personal_computer_instal ... _Debian_12, but we always get the Error
cannot find -lscalapack: Datei oder Verzeichnis nicht gefunden
cannot find -lhdf5_fortran: Datei oder Verzeichnis nicht gefunden
We think it has something to do with the ROOT-paths, but actually you are supposed to leave them commented out? We installed with the simple command in the instructions:
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sudo apt install rsync make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-devLittle longer:
We tried and changed multiple things and always tried to compile with commands make std, make all, make DEPS=1 -j, make DEPS=1 -j64 std.
First we got the error
Fatal Error: Cannot open module file ‘hdf5.mod’ for reading at (1): Datei oder Verzeichnis nicht gefunden
We changed:
- Comment or uncommented ROOT lines (e.g. #HDF5_ROOT ?= /path/to/your/hdf5/installation)
- Setting HDF5 path to : "/usr/lib/x86_64-linux-gnu" where we installed:
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ii hdf5-helpers 1.10.8+repack1-1 amd64 HDF5 - Helper tools
ii libhdf5-103-1:amd64 1.10.8+repack1-1 amd64 HDF5 C runtime files - serial version
ii libhdf5-cpp-103-1:amd64 1.10.8+repack1-1 amd64 HDF5 - C++ runtime files - serial version
ii libhdf5-dev 1.10.8+repack1-1 amd64 HDF5 - development files - serial version
ii libhdf5-fortran-102:amd64 1.10.8+repack1-1 amd64 HDF5 Fortran runtime files - serial version
ii libhdf5-hl-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level runtime files - serial version
ii libhdf5-hl-cpp-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level C++ runtime files - serial version
ii libhdf5-hl-fortran-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level Fortran runtime files - serial version
ii libhdf5-mpi-dev 1.10.8+repack1-1 amd64 HDF5 - development files - default MPI version
ii libhdf5-mpich-103-1:amd64 1.10.8+repack1-1 amd64 HDF5 - C runtime files - MPICH2 version
ii libhdf5-mpich-cpp-103-1:amd64 1.10.8+repack1-1 amd64 HDF5 - C++ runtime files - MPICH2 version - unsupported
ii libhdf5-mpich-dev 1.10.8+repack1-1 amd64 HDF5 - development files - MPICH2 version
ii libhdf5-mpich-fortran-102:amd64 1.10.8+repack1-1 amd64 HDF5 Fortran runtime files - MPICH2 version
ii libhdf5-mpich-hl-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level runtime files - MPICH2 version
ii libhdf5-mpich-hl-cpp-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level C++ runtime files - MPICH2 version - unsupported
ii libhdf5-mpich-hl-fortran-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level Fortran runtime files - MPICH2 version
ii libhdf5-openmpi-103-1:amd64 1.10.8+repack1-1 amd64 HDF5 - C runtime files - OpenMPI version
ii libhdf5-openmpi-cpp-103-1:amd64 1.10.8+repack1-1 amd64 HDF5 - C++ runtime files - OpenMPI version - unsupported
ii libhdf5-openmpi-dev 1.10.8+repack1-1 amd64 HDF5 - development files - OpenMPI version
ii libhdf5-openmpi-fortran-102:amd64 1.10.8+repack1-1 amd64 HDF5 Fortran runtime files - OpenMPI version
ii libhdf5-openmpi-hl-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level runtime files - OpenMPI version
ii libhdf5-openmpi-hl-cpp-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level C++ runtime files - OpenMPI version - unsupported
ii libhdf5-openmpi-hl-fortran-100:amd64 1.10.8+repack1-1 amd64 HDF5 High Level Fortran runtime files - OpenMPI version- Setting HDF5 path to : "/HDF_Group/HDF5/1.14.5/" where we installed the HDF5 version from the official website:
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ii hdf5 1.14.5 amd64 HDF5 version 1.14.5 released on 2024-09-30- Setting HDF5 path to : "/usr", because in /usr/include/ is a hdf5 directory
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/usr/include/hdf5$ ls
mpich openmpi serialSince the last change we can run make std and it runs for quite some time (30 min) until the following output with the previously mentioned error arises:
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mpif90 -fopenmp -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_st ruct.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 ba ndgap_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 s cala.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 mgri d.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 b ext.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 pawfo ck.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_cu toff_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 setlo calpp.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 p ade_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 el phon_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 -Lp arser -lparser -lstdc++ -L/usr/lib/x86_64-linux-gnu/lib -lscalapack -L/usr/lib/x86_64-linux-gnu/lib -lopenblas -L/usr/lib -lfftw3 -lfftw3_omp -L/usr/lib -lhdf5_fortran
/usr/bin/ld: cannot find -lscalapack: Datei oder Verzeichnis nicht gefunden
/usr/bin/ld: cannot find -lhdf5_fortran: Datei oder Verzeichnis nicht gefunden
collect2: error: ld returned 1 exit status
make[2]: *** [makefile:153: vasp] Fehler 1
make[2]: Verzeichnis „/software/VASP/vasp.6.5.0/build/std“ wird verlassen
cp: der Aufruf von stat für 'vasp' ist nicht möglich: Datei oder Verzeichnis nicht gefunden
make[1]: *** [makefile:150: all] Fehler 1
make[1]: Verzeichnis „/software/VASP/vasp.6.5.0/build/std“ wird verlassen
make: *** [makefile:17: std] Fehler 2our makefile.include:
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# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90 -fopenmp
FCL = mpif90 -fopenmp
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -w -ffpe-summary=none
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = gcc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = g++
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -march=native
FFLAGS += $(VASP_TARGET_CPU)
# For gcc-10 and higher (comment out for older versions)
FFLAGS += -fallow-argument-mismatch
# BLAS and LAPACK (mandatory)
OPENBLAS_ROOT ?= /usr/lib/x86_64-linux-gnu
BLASPACK = -L$(OPENBLAS_ROOT)/lib -lopenblas
# scaLAPACK (mandatory)
SCALAPACK_ROOT ?= /usr/lib/x86_64-linux-gnu
SCALAPACK = -L$(SCALAPACK_ROOT)/lib -lscalapack
LLIBS += $(SCALAPACK) $(BLASPACK)
# FFTW (mandatory)
FFTW_ROOT ?= /usr
LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
INCS += -I$(FFTW_ROOT)/include
# HDF5-support (optional but strongly recommended, and mandatory for some features)
#CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /usr
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (recommended)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
#LIBS += fftlib
#LLIBS += -ldl
# For machine learning library vaspml (experimental)
#CPP_OPTIONS += -Dlibvaspml
#CPP_OPTIONS += -DVASPML_USE_CBLAS
#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
#CXX_ML = mpic++ -fopenmp
#CXXFLAGS_ML = -O3 -std=c++17 -pedantic-errors -Wall -Wextra
#INCLUDE_ML = -I$(OPENBLAS_ROOT)/include
Thank you very much for your help!
