[DFTB-Plus-User] compiling DFTB+

Helen Eisenberg helen at fh.huji.ac.il
Thu Apr 26 13:43:31 CEST 2018


Hello,

I am trying to compile DFTB_18.1. We have intel 2016 compilers, mpi and 
mkl. I copied the make.x86_64-linux-intel to make.arch

I sourced the intel 2016 compilers with mpi

I downloaded the optional components using ./utils/get_opt_externals ALL

In the make.config I set:
WITH_MPI := 1
WITH_SOCKETS := 1
WITH_ARPACK := 1
WITH_DFTD3 := 1
DEBUG := 0
TEST_MPI_PROCS := 1
TEST_OMP_THREADS := 1
COMPILE_DFTD3 := 1

When I run "make", I get this error:

make[1]: Entering directory 
`/opt/prg_dftb_18.1/dftbplus-18.1/_build/external/fsockets'
mpif90 -O2 -qopenmp -ip -standard-semantics -heap-arrays 10 -o 
fsockets.o -c 
/opt/prg_dftb_18.1/dftbplus-18.1/external/fsockets/fsockets.f90
gfortran: error: 10: No such file or directory
gfortran: error: unrecognized command line option ‘-qopenmp’
gfortran: error: unrecognized command line option ‘-ip’
gfortran: error: unrecognized command line option ‘-standard-semantics’
gfortran: error: unrecognized command line option ‘-h’

I have gfortran on my computer,

Can anybody give me advice to why I can't compile?

Thank you,

Dr. Helen Eisenberg




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