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

[gaguilar at inescporto.pt]

Hi!
I have another issue,

6 months ago, in Fedora 11, I have compiled dftb+ without problems (I  
cannot remember the version of g95 but I guess is 4.3.4). Now with gcc  
4.4.2, in other machine, but still Fedora 11, I get an error related  
with unrecognizing erfc at linking time.
I guess that this erfc is not the intrinsic one, right? so, i have  
played with -fno-underscoring a little bit but still the same results,  
anyone can help me?
If erfc is the intrinsic one, then I have an error of gcc.
Libraries Lapack, atlas and blas as well as libgfortran are at the  
same place "/usr/lib/atlas/"


cheers,

gerardo

Quoting 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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>



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