[DFTB-Plus-User] compilation error in another machine

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Nov 18 09:04:13 CET 2008

Dear Seung,

> make[1]: Entering directory
> `/home/smlee/DFTBp/dftb+_1.0.1_src/prg_dftb/_obj_i686-linux-pgi'
> cpp -traditional -DDEBUG=0 -DEXTERNALERFC
> -I/home/smlee/DFTBp/dftb+_1.0.1_src/prg_dftb/../lib_geoopt/
> -I/home/smlee/DFTBp/dftb+_1.0.1_src/prg_dftb/../includes
> /home/smlee/DFTBp/dftb+_1.0.1_src/prg_dftb/../lib_geoopt/geoopt.F90 |
> /home/smlee/DFTBp/dftb+_1.0.1_src/prg_dftb/../utils/fpp/fpp.sh noln2 >
> geoopt.f90
> pgf90  -o geoopt.o -c geoopt.f90

 The Portland compiler is known to have several problems with DFTB+, and
in general with Fortran 95 programs using more advanced language
features than just dynamic memory allocation. Last time I tried to
compile DFTB+ with it (admittedly ca. 2 years ago) , it just *crashed*
at various places, so I gave up. As I do not have access to PGI
compilers any more, I can't tell you, if newer compiler of that company
are better or not.

 Also, please note, DFTB+ is written in Fortran 95, not in Fortran 90,
so make sure, you're using a Fortran 95 compliant compiler. The
compilers I had a chance to test, are listed on the release page:




Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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