[DFTB-Plus-User] DFTB+ compiling problem

Alexander G. Kvashnin agkvashnin at gmail.com
Fri Oct 26 16:05:10 CEST 2012


Dear DFTB+ users,

I have a problem with compiling DFTB+ on my machine: Linux CentOS x86_64,
IntelMKL, ifort 12.1

I used the following  file (make.x86_64-linux-ifort) located in sysmake
directory:

# -*- makefile -*-
############################################################################
# System dependent Makefile options for
# Linux, ifort (11.1) + MKL (10.2.3)
############################################################################

# Fortran 90 compiler
FC90 = ifort

# Options for the Fortran 90 compiler
FC90OPT = -O2 -xW -openmp -ip -parallel

# Preprocessor (leave empty, if the compiler has a built in preprocessor)
CPP = cpp -traditional

# Options for preprocessing
CPPOPT = -DDEBUG=$(DEBUG)

# Postprocessing of the preprocessor output (add-on pipe)
CPPPOST = $(ROOT)/utils/fpp/fpp.sh nocntln

# Linker
LN = $(FC90)

# Linker options
LNOPT = -static -parallel

# Override options for different DEBUG modes
ifeq ($(DEBUG),1)
    FC90OPT = -g -warn all -std95
endif
ifeq ($(DEBUG),2)
    FC90OPT = -g -warn all -std95
endif
ifeq ($(DEBUG),3)
    FC90OPT = -g -CB -warn all -std95
endif

# Library options in general
MKLROOT = /share/intel/mkl/lib/intel64
LIBOPT = -L$(MKLROOT)

# How to link specific libraries
LIB_LAPACK =  -L$(MKLROOT) -lmkl_scalapack_lp64  -Wl,--start-group
-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64
-Wl,--end-group

After make command I noted the error connected with linking of my dynamic
libraries

...
o m_entities.o m_dictionary.o m_charset.o m_debug.o m_reader.o m_io.o
m_xml_error.o m_converters.o hsdutils.o tokenreader.o unitconversion.o
disp_uff_data.o general_list.o oldcompat.o wrapped_pointers.o
type_geometry_hsd.o old_sk_data.o stressTensor.o taggedout.o
densitymatrix.o etemp.o hermite.o ext_erfc.o fact.o repulsive.o spinorbit.o
forces.o  -L/share/intel/mkl/lib/intel64  -L/share/intel/mkl/lib/intel64
 -lmkl_scalapack_lp64  -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential
-lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group
ld: cannot find -lm
make[1]: *** [dftb+] Error 1
rm parser.f90 md_integrator.f90 slako_eq_grid.f90 short_gamma.f90 spin.f90
md_common.f90 geoopt.f90 disp_common.f
...

One main thing. I try to compile DFTB+ on my another computer (Linux Ubuntu
i686, IntelMKL. ifort 12.1) and I did it succesfully, but in this case I
have a trouble...

If anybody knows what is wrong in my makefile, it would be very kind of you
if you could help me to fix this problem.

Thanks in advance.

--
Sincerely yours,
Alexander Kvashnin
Graduate student
Moscow Institute of Physics and Technology
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