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

Duo SONG fzdsong at gmail.com
Fri Dec 18 14:44:54 CET 2009

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/
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_math/Makefile.local; do cpp
-traditional -DDEBUG=0 $dep >> _dependencies; done
make[1]: Leaving directory
make[1]: Entering directory
cpp -traditional -DDEBUG=0
/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 >
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
*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

## Change directory, where the _obj* directory for the object files is

## 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'

## 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

Undergraduate Student

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