[DFTB-Plus-User] Compiling

[Jay Johal]

Hi all,

I need to use the dftd3 dispersion which doesn't seem to be in the precompiled version, so I tried to compile from source. However, I am getting the below error with this command:

cmake --build _build -- VERBOSE=1

[  8%] Building Fortran object external/ddcosmo/CMakeFiles/ddcosmo_objlib.dir/ddcosmo_core.F90.o
cd /home/xxx/dftbplus/_build/external/ddcosmo && /local/software/gcc/6.4.0/bin/gfortran  -I/home/xxx/dftbplus/_build/external/ddcosmo/include -g -O2 -funroll-all-loops -Jinclude -fopenmp -c /home/xxx/dftbplus/external/ddcosmo/ddcosmo_core.F90 -o CMakeFiles/ddcosmo_objlib.dir/ddcosmo_core.F90.o
/home/xxx/dftbplus/external/ddcosmo/ddcosmo_core.F90:761:12:

       !$omp simd
            1
Error: OpenMP directives at (1) may not appear in PURE or ELEMENTAL procedures
gmake[2]: *** [external/ddcosmo/CMakeFiles/ddcosmo_objlib.dir/ddcosmo_core.F90.o] Error 1
gmake[2]: Leaving directory `/mainfs/home/xxx/dftbplus/_build'
gmake[1]: *** [external/ddcosmo/CMakeFiles/ddcosmo_objlib.dir/all] Error 2
gmake[1]: Leaving directory `/mainfs/home/xxx/dftbplus/_build'
gmake: *** [all] Error 2

Below are the modules I have loaded, along with python 3.7
1) gcc/6.4.0   2) openmpi/3.1.4/gcc   3) cmake/3.20.2   4) gnumake/4.2

Can anyone suggest what I can do to fix this? I am very new to using dftb+, having just done some of the example recipes using the precompiled version.

I am following this page https://github.com/dftbplus/dftbplus/blob/21.1/INSTALL.rst, and included

./utils/get_opt_externals ALL

Thank You
Jay
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