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sudo apt install rsync make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev

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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

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ii  hdf5                                             1.14.5                                  amd64        HDF5 version 1.14.5 released on 2024-09-30

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/usr/include/hdf5$ ls
mpich  openmpi	serial

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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 2

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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

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HDF5_ROOT  ?= /usr
LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS       += -I$(HDF5_ROOT)/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