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

Duo SONG fzdsong at gmail.com
Sat Dec 19 06:54:42 CET 2009


Dear Ben Hourahine,

I have installed ifort compiler and successfully compiled dftb-plus. Thank
you very, very much for your great help! :)

Best wishes!

Yours sincerely,
Duo Song

2009/12/18 Ben Hourahine <benjamin.hourahine at strath.ac.uk>

> 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
>
> _______________________________________________
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>



-- 
SONG Duo
Undergraduate Student

Department of Materials Science and Engineering
University of Science and Technology of China
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