[DFTB-Plus-User] Cannot Compile dftb-plus!

[Ben Hourahine]

Hello,

which fortran compiler do you have installed? The options try
to use ifort by default, but cannot find this.

To compile DFTB+ you need:
1) A fortran compiler - ifort, gfortran or g95 are all common choices
2) The lapack and blas libraries - mkl or from www.netlib.org are again
   the usual choices for many people.

Regards

Ben

Duo SONG wrote:
> Dear all dftb-plus users,
> 
> How are you? I am a new user on dftb-plus. When compling dftb-plus, I
> came across a problem. The dftb-plus cannot be complied successfully.
> The error report, which appears after invoking make, is following (Those
> above the red-marked error are exactly the same as the howto says):
> 
> make[1]: Entering directory `/para3/dsong/dftb+_1.0.1_src/
> prg_dftb/_obj_i686-linux-ifort'
> echo "" > _dependencies
> for dep in
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_common/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_dftb/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_geoopt/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_io/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_math/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_md/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_mixer/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_type/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../includes/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../ext_xmlf90/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/Makefile.dep
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_math/Makefile.local; do cpp
> -traditional -DDEBUG=0 $dep >> _dependencies; done
> make[1]: Leaving directory
> `/para3/dsong/dftb+_1.0.1_src/prg_dftb/_obj_i686-linux-ifort'
> make[1]: Entering directory
> `/para3/dsong/dftb+_1.0.1_src/prg_dftb/_obj_i686-linux-ifort'
> cpp -traditional -DDEBUG=0
> -I/para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_common/
> -I/para3/dsong/dftb+_1.0.1_src/prg_dftb/../includes
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_common/allocate.F90 |
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../utils/fpp/fpp.sh nocntln >
> allocate.f90
> ifort -O2 -xW -ip -o allocate.o -c allocate.f90
> *make[1]: ifort: Command not found*
> make[1]: *** [allocate.o] Error 127
> rm allocate.f90
> make[1]: Leaving directory
> `/para3/dsong/dftb+_1.0.1_src/prg_dftb/_obj_i686-linux-ifort'
> *make: *** [_obj_i686-linux-ifort] Error 2*
> 
> Here is what I have done to complie dftb-plus:
> 
> Firstly, I unpacked the package "dftb-plus_1.0.1_src". After finding
> that make.i686-linux-ifort exists in the sysmakes, I copied
> Makefile.user.template to Makefile.user.
> I modified it as following:
> 
> ## Set alternative path for the autotest directory
> #PRGDFTB_TESTDIR = $(ROOT)/../autotest
> 
> ## Set alternative file containing the name of the tests to run
> #PRGDFTB_TESTFILE = $(PRGDFTB_TESTDIR)/tests
> 
> ## Change directory, where the _obj* directory for the object files is
> created
> #OBJDIR_PARENT =
> 
> ## Change suffix after '_obj' for the object directory name
> #OBJDIR_SUFFIX = _i686-linux-ifort
> 
> ## Set directory, where binary should be copied when issuing 'make install'
> #INSTALLDIR = .
> 
> 
> ## Uncomment to keep intermediate files in OBJDIR (for debug only!)
> #.PRECIOUS: %.f90 %.F %.f %.c
> 
> Then I entered prg_dftb and typed "make distclean" and "rm -rf
> ./_obj_i686-linux-ifort" shows. Finally, I typed "make", the error
> report presented above appears.
> 
> Is there anything wrong I did to compile dftb-plus? And how can I
> compile it successfully? This email may be a liitle long. Thank you very
> much for your time reading it and thank you very much for your great
> help! I am grateful for any answer to it!
> 
> Best wishes!
> 
> Yours sincerely,
> Duo Song
> 
> 
> -- 
> SONG Duo
> Undergraduate Student
> 
> Department of Materials Science and Engineering
> University of Science and Technology of China
> 

-- 
     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
          107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk
   The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263