Previously, I successfully installed FLEUR without hdf5 and it worked well. Now I would like to install it with hdf5 to get outputs as the same in the 2022 FLEUR Hands-on tutorial.
For this purpose I used:
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FC=mpiifort CC=mpiicc ./configure.sh -includedir /usr/local/hdf5/include -libdir /usr/local/libxc/lib -includedir /usr/local/libxc/include -libdir /usr/local/hdf5/lib
The configure results are:
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/usr/bin/docker->fleur_MPI
-- Found Python3: /opt/intel/oneapi/intelpython/latest/bin/python3.9 (found version "3.9.10") found components: Interpreter
Python3 found:TRUE
Python3 path:/opt/intel/oneapi/intelpython/latest/bin/python3.9
The python executable used for the testscan be overwritten with the juDFT_PYTHON environment variable
************************Summary***************************
Compiler : /opt/intel/oneapi/mpi/2021.6.0/bin/mpiifort
Compiler ID: Intel
Flags : -I/usr/local/libxc/include -I/usr/local/hdf5/include -mkl -qopenmp -assume byterecl -no-wrap-margin -r8 -qopenmp
Use OpenMP : ON
Libraries : -lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64;-L/usr/local/hdf5/lib;-L/usr/local/libxc/lib;/usr/lib64/libxml2.so
These Libraries are required:
XML Library found : TRUE
LAPACK Library found : TRUE
These Libraries are optional:
ELPA (one node) Library found :
FFT from MKL found : TRUE
FFT from FFTW found : TRUE
SpFFT found : FALSE
LibXC Library found : FALSE
HDF5 Library found : TRUE
Wannier90 1.2 Library found : FALSE
Wannier90-4 Library found :
Wannier90-5 Library found :
EDSolver Library found : FALSE
MAGMA Library found : FALSE
progress thread compiled : TRUE
MPI Library found : TRUE
SCALAPACK Library found : TRUE
ELPA Library found : FALSE
ChASE Library found : FALSE
Compile GPU version : FALSE
Compile serial version : FALSE
Compile parallel version : TRUE
Git describe : MaX-R6.0-3-g5518b73
Git hash : 5518b7393f32c3bc4aa1bd3f1f6cb16a220adf51
Doxygen found : YES
************************-------***************************
-- Configuring done
-- Generating done
-- Build files have been written to: /rhome/pkgs/4fleur/build
/rhome/pkgs/4fleur
Configuration finished
You should change into directory build
run 'make' or 'make -j'
and I got the executable files. But when I tried to inpgen to generate a FLEUR input I got the following errors:
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/rhome/pkgs/4fleur/build/inpgen: error while loading shared libraries: libhdf5_fortran.so.1000: cannot open shared object file: No such file or directory
/rhome/pkgs/4fleur/build/inpgen: error while loading shared libraries: libhdf5_fortran.so.1000: cannot open shared object file: No such file or directory
/rhome/pkgs/4fleur/build/inpgen: error while loading shared libraries: libhdf5_fortran.so.1000: cannot open shared object file: No such file or directory
/rhome/pkgs/4fleur/build/inpgen: error while loading shared libraries: libhdf5_fortran.so.1000: cannot open shared object file: No such file or directory
Could you please tell me what is the problem?
Thanks.