[DFTB-Plus-User] Errors in compilation of dftb+_19.1

Khemissi Aicha khemissiaicha8 at gmail.com
Sun Dec 6 20:47:23 CET 2020


Dear users,
I am trying to compile the dftbplus-19.1 version to enable the transport
calculation and the parallelization ,i have followed these steps:
・DFTB+ Stable (latest stable version, release 19.1)
0. sudo apt install libarpack2-dev
  sudo apt install gfortran
  sudo apt install libopenmpi-dev
  sudo apt install libscalapack-openmpi-dev
  sudo apt install libscalapack-openmpi2.0
  sudo apt install libblas-dev
  sudo apt install liblapack-dev
  sudo apt install libopenblas-dev
  sudo apt install python3-dev
  sudo apt install make
  sudo apt install git
  sudo apt install cmake
  sudo apt install python3-distutils
  sudo apt install python3-numpy
  sudo apt install python3-matplotlib
1. tar -xf dftbplus-19.1.source.tar.xz
  cd dftbplus-19.1
  ./utils/get_opt_externals ALL
2. cp sys/make.x86_64-linux-gnu make.arch
3. gedit make.arch
-----before
FXXOPT = -O2 -funroll-all-loops -fopenmp -fall-intrinsics
CCOPT = -O2 -funroll-all-loops
FXX = mpifort
SCALAPACKDIR = $(PREFIX)/lib
LIB_SCALAPACK = -lscalapack
LIB_LAPACK = -llapack -lblas
OTHERLIBS = -lgomp -lpthread
ARPACK_LIBS = -larpack
ARPACK_NEEDS_LAPACK = 0
-----
-----after
FXXOPT = -O2 -funroll-all-loops -fopenmp -fall-intrinsics
CCOPT = -O2 -funroll-all-loops
FXX = mpif90
SCALAPACKDIR =
LIB_SCALAPACK = -lscalapack-openmpi
LIB_LAPACK = -lopenblas
OTHERLIBS = -lgomp -lpthread
ARPACK_LIBS = -larpack
ARPACK_NEEDS_LAPACK = 1
-----
4. gedit make.config
-----before
WITH_MPI :=0
WITH_ARPACK := 0
WITH_TRANSPORT := 0
WITH_DFTD3 := 0
ARPACK_LIBS := -larpack
ARPACK_NEEDS_LAPACK := 0
----------after
WITH_MPI :=1
WITH_ARPACK := 1
WITH_TRANSPORT := 1
WITH_DFTD3 := 1
ARPACK_LIBS := -larpack
ARPACK_NEEDS_LAPACK := 1
-----
5. make -j4
6. make test TEST_MPI_PROC=2 TEST_OMP_THREADS=2
7. make install
(~/dftbplus-19.1/_install/bin/dftb+)
I got these errors during the compilation
/home/khemissi/anaconda3/bin/../lib/gcc/86_84-conda-linux-gnu/9.3.0/../../../../86_64-conda-linux-gnu/bin/ld:
cannot find -lscalapack-openmpi
/home/khemissi/anaconda3/bin/../lib/gcc/86_84-conda-linux-gnu/9.3.0/../../../../86_64-conda-linux-gnu/bin/ld:
cannot find -lopenblas
collect2:error:ld returned 1 exit status
/home/khemissi/dftbplus-19.1/prog/dftb+/make.build:28: recipes for target
'dftb+' failed
*make[1]:***[dftb+] Error 1*
make[1]: on quitte le
répertoire /home/khemissi/dftbplus-19.1/_build/prog/dftb+
makefile:70: recipe for target 'dftb+' failed
*make[1]:***[dftb+] Error 2*
i thinks that is problem of path of the libraries lscalapack-openmpi and
lopenblas , how can I solve it

ps: I  had also problems in compilation of  dftb + _20.2
*-- Configuring incomplete, errors occurred!*

*See also "/home/khemissi/_build/CMakeFiles/CMakeOutput.log".See also
"/home/khemissi/dftbplus/_build/CMakeFiles/CMakeError.log".*

your recommendations,  please
thanks
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20201206/250a5930/attachment-0001.htm>


More information about the DFTB-Plus-User mailing list