Dear Ben Hourahine, <br><br>I have installed ifort compiler and successfully compiled dftb-plus. Thank you very, very much for your great help! :)<br><br>Best wishes!<br><br>Yours sincerely, <br>Duo Song<br><br><div class="gmail_quote">
2009/12/18 Ben Hourahine <span dir="ltr"><<a href="mailto:benjamin.hourahine@strath.ac.uk">benjamin.hourahine@strath.ac.uk</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hello,<br>
<br>
which fortran compiler do you have installed? The options try<br>
to use ifort by default, but cannot find this.<br>
<br>
To compile DFTB+ you need:<br>
1) A fortran compiler - ifort, gfortran or g95 are all common choices<br>
2) The lapack and blas libraries - mkl or from <a href="http://www.netlib.org" target="_blank">www.netlib.org</a> are again<br>
the usual choices for many people.<br>
<br>
Regards<br>
<br>
Ben<br>
<div><div></div><div class="h5"><br>
Duo SONG wrote:<br>
> Dear all dftb-plus users,<br>
><br>
> How are you? I am a new user on dftb-plus. When compling dftb-plus, I<br>
> came across a problem. The dftb-plus cannot be complied successfully.<br>
> The error report, which appears after invoking make, is following (Those<br>
> above the red-marked error are exactly the same as the howto says):<br>
><br>
> make[1]: Entering directory `/para3/dsong/dftb+_1.0.1_src/<br>
> prg_dftb/_obj_i686-linux-ifort'<br>
> echo "" > _dependencies<br>
> for dep in<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_common/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_dftb/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_geoopt/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_io/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_math/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_md/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_mixer/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_type/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../includes/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../ext_xmlf90/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/Makefile.dep<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_math/Makefile.local; do cpp<br>
> -traditional -DDEBUG=0 $dep >> _dependencies; done<br>
> make[1]: Leaving directory<br>
> `/para3/dsong/dftb+_1.0.1_src/prg_dftb/_obj_i686-linux-ifort'<br>
> make[1]: Entering directory<br>
> `/para3/dsong/dftb+_1.0.1_src/prg_dftb/_obj_i686-linux-ifort'<br>
> cpp -traditional -DDEBUG=0<br>
> -I/para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_common/<br>
> -I/para3/dsong/dftb+_1.0.1_src/prg_dftb/../includes<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../lib_common/allocate.F90 |<br>
> /para3/dsong/dftb+_1.0.1_src/prg_dftb/../utils/fpp/fpp.sh nocntln ><br>
> allocate.f90<br>
> ifort -O2 -xW -ip -o allocate.o -c allocate.f90<br>
> *make[1]: ifort: Command not found*<br>
> make[1]: *** [allocate.o] Error 127<br>
> rm allocate.f90<br>
> make[1]: Leaving directory<br>
> `/para3/dsong/dftb+_1.0.1_src/prg_dftb/_obj_i686-linux-ifort'<br>
> *make: *** [_obj_i686-linux-ifort] Error 2*<br>
><br>
> Here is what I have done to complie dftb-plus:<br>
><br>
> Firstly, I unpacked the package "dftb-plus_1.0.1_src". After finding<br>
> that make.i686-linux-ifort exists in the sysmakes, I copied<br>
> Makefile.user.template to Makefile.user.<br>
> I modified it as following:<br>
><br>
> ## Set alternative path for the autotest directory<br>
> #PRGDFTB_TESTDIR = $(ROOT)/../autotest<br>
><br>
> ## Set alternative file containing the name of the tests to run<br>
> #PRGDFTB_TESTFILE = $(PRGDFTB_TESTDIR)/tests<br>
><br>
> ## Change directory, where the _obj* directory for the object files is<br>
> created<br>
> #OBJDIR_PARENT =<br>
><br>
> ## Change suffix after '_obj' for the object directory name<br>
> #OBJDIR_SUFFIX = _i686-linux-ifort<br>
><br>
> ## Set directory, where binary should be copied when issuing 'make install'<br>
> #INSTALLDIR = .<br>
><br>
><br>
> ## Uncomment to keep intermediate files in OBJDIR (for debug only!)<br>
> #.PRECIOUS: %.f90 %.F %.f %.c<br>
><br>
> Then I entered prg_dftb and typed "make distclean" and "rm -rf<br>
> ./_obj_i686-linux-ifort" shows. Finally, I typed "make", the error<br>
> report presented above appears.<br>
><br>
> Is there anything wrong I did to compile dftb-plus? And how can I<br>
> compile it successfully? This email may be a liitle long. Thank you very<br>
> much for your time reading it and thank you very much for your great<br>
> help! I am grateful for any answer to it!<br>
><br>
> Best wishes!<br>
><br>
> Yours sincerely,<br>
> Duo Song<br>
><br>
><br>
> --<br>
> SONG Duo<br>
> Undergraduate Student<br>
><br>
> Department of Materials Science and Engineering<br>
> University of Science and Technology of China<br>
><br>
<br>
</div></div>--<br>
Dr. B. Hourahine, SUPA, Department of Physics,<br>
University of Strathclyde, John Anderson Building,<br>
107 Rottenrow, Glasgow G4 0NG, UK.<br>
+44 141 548 2325, <a href="mailto:benjamin.hourahine@strath.ac.uk">benjamin.hourahine@strath.ac.uk</a><br>
The University of Strathclyde is a charitable body,<br>
registered in Scotland, with registration number SC015263<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>SONG Duo<br>Undergraduate Student<br><br>Department of Materials Science and Engineering<br>University of Science and Technology of China<br>