[DFTB-Plus-User] Help: Compilation error in DFTB+

Debasis Koley debak_mpi at yahoo.com
Mon Jul 12 14:11:39 CEST 2010


Dear All,

I am completely new to DFTB+. I have recently obtained the DFTB+ source code and was engaged in compiling the software in my
linux laptop (32 bit). However, I am facing a compilation problem.

I think that running the "make" command produced no error:
------------------------------
--------------------------------------------------------------------
"cpp -traditional -DDEBUG=0 -I/tmp/dftb+_snapshot-081217_src/prg_dftb/ -I/tmp/dftb+_snapshot-081217_src/prg_dftb/../includes /tmp/dftb+_snapshot-081217_src/prg_dftb/dftb+.F90 | /tmp/dftb+_snapshot-081217_src/prg_dftb/../utils/fpp/fpp.sh noln2 > dftb+.f90
gfortran -O3 -funroll-all-loops  -o dftb+.o -c dftb+.f90
gfortran  -o dftb+ dftb+.o geoopt.o conjgrad.o accuracy.o allocate.o linmin.o constants.o stepdesc.o charmanip.o initprogram.o rcm.o sort.o periodic.o lapackroutines.o message.o memman.o bisection.o common_types.o linkedlist.o spin.o simple_algebra.o diis_mixer.o scc.o fileid.o coulomb.o blasroutines.o extcharge.o short_gamma.o dummy_thermostat.o md_common.o ranlux.o slako_cont.o slako_eq_grid.o interpolation.o orbital_equiv.o simple_mixer.o slater_kirkwood.o thermostat.o andersen_thermostat.o temp_profile.o berendsen_thermostat.o broyden_mixer.o fifo.o md_integrator.o velocity_verlet.o inputdata_.o rep_cont.o rep_poly.o rep_spline.o type_geometry.o intrinsicpr.o mixer_adt.o anderson_mixer.o scc_init.o flib_wxml.o m_wxml_core.o m_wxml_elstack.o m_wxml_buffer.o m_wxml_dictionary.o m_wxml_text.o nonscc.o sk.o populations.o energies.o formatout.o eigenvects.o eigensolver.o parser.o stringlist.o m_strings.o hsdutils2.o hsdparser.o xmlutils.o flib_dom.o
m_dom_nodelist.o m_dom_types.o m_dom_utils.o m_dom_document.o m_dom_namednodemap.o m_dom_node.o m_dom_error.o m_dom_debug.o m_dom_element.o m_dom_attribute.o m_dom_parse.o flib_sax.o m_xml_parser.o m_elstack.o m_buffer.o m_fsm.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 oldcompat.o type_geometry_hsd.o old_sk_data.o taggedout.o densitymatrix.o etemp.o hermite.o ext_erfc.o fact.o repulsive.o forces.o dftb_pls_u.o  -L/usr/lib -llapack -lblas
rm lapackroutines.f90 md_integrator.f90 short_gamma.f90 spin.f90 geoopt.f90 slater_kirkwood.f90 intrinsicpr.f90 dftb+.f90 bisection.f90 slako_eq_grid.f90 inputdata_.f90 fifo.f90 rep_poly.f90 memman.f90 diis_mixer.f90 sort.f90 md_common.f90 coulomb.f90 type_geometry.f90 densitymatrix.f90 fact.f90 etemp.f90 stepdesc.f90 dftb_pls_u.f90 eigensolver.f90 andersen_thermostat.f90 extcharge.f90 berendsen_thermostat.f90 ext_erfc.f90 initprogram.f90 broyden_mixer.f90 unitconversion.f90 orbital_equiv.f90 xmlutils.f90 sk.f90 forces.f90 linmin.f90 repulsive.f90 formatout.f90 accuracy.f90 mixer_adt.f90 blasroutines.f90 hermite.f90 old_sk_data.f90 eigenvects.f90 linkedlist.f90 charmanip.f90 velocity_verlet.f90 tokenreader.f90 hsdparser.f90 hsdutils.f90 energies.f90 scc.f90 type_geometry_hsd.f90 periodic.f90 parser.f90 message.f90 taggedout.f90 thermostat.f90 nonscc.f90 rcm.f90 populations.f90 hsdutils2.f90 temp_profile.f90 oldcompat.f90 slako_cont.f90 scc_init.f90
simple_algebra.f90 stringlist.f90 rep_spline.f90 common_types.f90 dummy_thermostat.f90 conjgrad.f90 simple_mixer.f90 rep_cont.f90 allocate.f90 fileid.f90 constants.f90 interpolation.f90 anderson_mixer.f90 ranlux.f90
make[1]: Leaving directory `/tmp/dftb+_snapshot-081217_src/prg_dftb/_obj_i686-linux-gfortran'
"
--------------------------------------------------------------------------------------------------------

But while running make install, there was a problem:
------------------------------------------------
root at debasis-laptop:/tmp/dftb+_snapshot-081217_src/prg_dftb# make install
make[1]: Entering directory `/tmp/dftb+_snapshot-081217_src/prg_dftb/_obj_i686-linux-gfortran'
chmod a+x dftb+
cp -p dftb+ .
cp: `dftb+' and `./dftb+' are the same file
make[1]: *** [install] Error 1
make[1]: Leaving directory `/tmp/dftb+_snapshot-081217_src/prg_dftb/_obj_i686-linux-gfortran'
make: *** [_obj_i686-linux-gfortran] Error 2

---------------------------------------------------

My /sysmakes/make.i686-linux-gfortran file reads as:
----------------------------------------------------------
# -*- makefile -*-
############################################################################
# System dependent Makefile options for
# Linux, GNU gfortran compiler
############################################################################

# Fortran 90 compiler
FC90 = gfortran

# Options for the Fortran 90 compiler
#FC90OPT =
FC90OPT = -O3 -funroll-all-loops

# 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 noln2

# Linker
LN = $(FC90)

# Linker options
LNOPT =
#LNOPT = -static

# Override options for different DEBUG modes
ifeq ($(DEBUG),1)
    FC90OPT = -g
endif
ifeq ($(DEBUG),2)
    FC90OPT = -g
endif
ifeq ($(DEBUG),3)
    CPPOPT = -DDEBUG=$(DEBUG) -DEXTERNALERFC
    FC90OPT = -g -std=f95 -Wall -Wextra -fbounds-check # -fstack-check
endif

# Library options in general
LIBOPT = -L/usr/lib

# How to link specific libraries
LIB_BLAS   = -lblas
#LIB_BLAS   = -lcblas -lf77blas -latlas # -lg2c
LIB_LAPACK = -llapack
--------------------------------------------------------------------------------------------------------------------------

It will great if somehow help to solve this out.

With Regards,

Debasis



      


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