[DFTB-Plus-User] DFTB+ compiling problem

[jsxz]

Dear all,


I have a problem with compiling DFTB+ on my machine:


LSB Version:    :core-3.1-amd64:core-3.1-noarch:graphics-3.1-amd64:graphics-3.1-noarch
Distributor ID: ScientificSL
Description:    Scientific Linux SL release 5.5 (Boron)


IntelMKL, ifort: intel_composer_xe_2013_sp1.2.144


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


# -*- makefile -*-
############################################################################
# System dependent Makefile options for
# Linux, Intel Fortran Compiler + MKL (ifort 11.1, MKL 10.2)
############################################################################


# Fortran 90 compiler
FC90 = ifort


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


# 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) -static 


# Linker options
LNOPT = $(FC90OPT)


# 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
MKL_LIBDIR = /opt/intel/mkl/lib/intel64
LIBOPT = -L$(MKL_LIBDIR)


# How to link specific libraries
LIB_BLAS   = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm
LIB_LAPACK = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm




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


 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 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/workfs/cac/zhangchao/opt/intel/mkl/lib/intel64 -


lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm
ifort: command line remark #10279: option '-xW' is deprecated and will be removed in a future release. See '-help deprecated'
ld: cannot find -lmkl_intel_lp64
make[1]: *** [dftb+] Error 1
rm parser.f90 qm.f90 slako_eq_grid.f90 short_gamma.f90 spin.f90 rep_poly.f90 geoopt.f90 disp_common.f90 tokenreader.f90 mainio.f90 intrinsicpr.f90 dftb+.f90 


formatout.f90 bisection.f90 inputdata_.f90 fifo.f90 temp_profile.f90 memman.f90 diis_mixer.f90 populations.f90 fact.f90 sort.f90 md_common.f90 disp_uff.f90 


densitymatrix.f90 shift.f90 etemp.f90 dftb_pls_u.f90 eigensolver.f90 andersen_thermostat.f90 type_geometry.f90 extcharge.f90 ext_erfc.f90 spinorbit.f90 


stressTensor.f90 initprogram.f90 broyden_mixer.f90 sparse2dense.f90 unitconversion.f90 dispersion.f90 orbital_equiv.f90 xmlutils.f90 nhc_thermostat.f90 sk.f90 


wrapped_pointers.f90 forces.f90 linmin.f90 repulsive.f90 accuracy.f90 mixer_adt.f90 general_list.f90 hsdparser.f90 lapackroutines.f90 md_integrator.f90 


old_sk_data.f90 eigenvects.f90 berendsen_thermostat.f90 linkedlist.f90 velocity_verlet.f90 charmanip.f90 hsdutils.f90 scc.f90 energies.f90 


disp_slaterkirkwood.f90 hermite.f90 potentials.f90 type_geometry_hsd.f90 message.f90 taggedout.f90 blasroutines.f90 thermostat.f90 angmomentum.f90 


constraints.f90 nonscc.f90 stringlist.f90 numericalDerivs.f90 periodic.f90 oldcompat.f90 slako_cont.f90 charge_constraints.f90 hsdutils2.f90 simple_algebra.f90 


rep_spline.f90 common_types.f90 dummy_thermostat.f90 conjgrad.f90 scc_init.f90 simple_mixer.f90 thirdorder.f90 disp_uff_data.f90 stepdesc.f90 rep_cont.f90 


allocate.f90 fileid.f90 coulomb.f90 constants.f90 interpolation.f90 anderson_mixer.f90 ranlux.f90
make[1]: Leaving directory `/workfs/cac/zhangchao/soft/DFTB/dftb+_1.2_src/_obj_x86_64-linux-ifort'
make: *** [/workfs/cac/zhangchao/soft/DFTB/dftb+_1.2_src/_obj_x86_64-linux-ifort] Error 2




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,
Chao
Anhui university of science & technology
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