[DFTB-Plus-User] about compiling the dftb+,thanks!
Jiatao Sun
sunjiatao at gmail.com
Sat Mar 6 04:28:15 CET 2010
The line
*LIB_BLAS = /share/intel/mkl/10.1.0.015/lib/32/libmkl_ia32.a
$(MKL_LIBDIR)/libguide.a -lpthread
should be
**LIB_BLAS = /share/intel/mkl/10.1.0.015/lib/em64t/libmkl.so<http://10.1.0.015/lib/32/libmkl_ia32.a>
$(MKL_LIBDIR)/libguide.a -lpthread*
Good luck.
On Sat, Mar 6, 2010 at 12:43 AM, Postnikov Andrei <
emandreipostnikov at gmail.com> wrote:
> Dear all,
>
> I will compile the DFTB+_snapshot-081217, however something is wrong,
> could anyone help me?
>
> 1) I use make.i686-linux-ifort-openmp file as follow:
>
> # -*- makefile -*-
>
> ############################################################################
> # System dependent Makefile options for
> # Linux, Intel Fortran Compiler (version 8.x)
>
> ############################################################################
> # Fortran 90 compiler
> FC90 = ifort
> # Options for the Fortran 90 compiler
> FC90OPT = -O2 -xW -ip -openmp
> # Preprocessor (leave empty, if the compiler has a built in preprocessor)
> CPP = cpp -traditional
> # Options for preprocessing
> CPPOPT = -DDEBUG=$(DEBUG)
> # Postprocessing of the preprocessor output (add-on pipe)
> CPPPOST = $(ROOT)/utils/fpp/fpp.sh nocntln
> # Linker
> LN = $(FC90)
> # Linker options
> LNOPT = $(FC90OPT) -i-static
> # Override options for different DEBUG modes
> ifeq ($(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 = /share/intel/mkl/10.1.0.015/lib/em64t
> LIBOPT = -L$(MKL_LIBDIR)*
> **
> *# How to link specific libraries*
> **
> *LIB_BLAS = /share/intel/mkl/10.1.0.015/lib/32/libmkl_ia32.a
> $(MKL_LIBDIR)/libguide.a -lpthread
> LIB_LAPACK = -lmkl_lapack*
>
> 2)after I perform making in the prg_dftb dir, the following error appears:
>
> ifort -O2 -xW -ip -openmp -o dftb+.o -c dftb+.f90
>
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(255): (col. 3) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(256): (col. 3) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(257): (col. 3) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(258): (col. 3) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(259): (col. 3) remark:
> LOOP WAS VECTORIZED.
> .......
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1641): (col. 12) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1641): (col. 12) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark:
> LOOP WAS VECTORIZED.
> /vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1667): (col. 10) remark:
> LOOP WAS VECTORIZED.
>
> ifort -O2 -xW -ip -openmp -i-static -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/share/intel/mkl/10.1.0.015/lib/em64t-lmkl_lapack /share/intel/mkl/
> 10.1.0.015/lib/32/libmkl_ia32.a /share/intel/mkl/
> 10.1.0.015/lib/em64t/libguide.a -lpthread
>
> *ld: cannot find libmkl_intel.a
> make[1]: *** [dftb+] Error 1*
> rm md_integrator.f90 slako_eq_grid.f90 short_gamma.f90 spin.f90 geoopt.f90
> slater_kirkwood.f90 intrinsicpr.f90 repulsive.f90 dftb+.f90 formatout.f90
> bisection.f90 inputdata_.f90 fifo.f90 rep_poly.f90 memman.f90 diis_mixer.f90
> sort.f90 xmlutils.f90 md_common.f90 coulomb.f90 type_geometry.f90
> densitymatrix.f90 fact.f90 etemp.f90 eigensolver.f90 extcharge.f90
> dftb_pls_u.f90 ext_erfc.f90 initprogram.f90 broyden_mixer.f90
> unitconversion.f90 orbital_equiv.f90 sk.f90 forces.f90 linmin.f90
> accuracy.f90 mixer_adt.f90 andersen_thermostat.f90 lapackroutines.f90
> old_sk_data.f90 eigenvects.f90 type_geometry_hsd.f90 linkedlist.f90
> charmanip.f90 velocity_verlet.f90 tokenreader.f90 hsdparser.f90 hsdutils.f90
> scc.f90 dummy_thermostat.f90 energies.f90 hermite.f90 periodic.f90
> parser.f90 message.f90 taggedout.f90 blasroutines.f90 thermostat.f90
> nonscc.f90 rcm.f90 populations.f90 hsdutils2.f90 temp_profile.f90
> oldcompat.f90 slako_cont.f90 scc_init.f90 berendsen_thermostat.f90
> simple_algebra.f90 stringlist.f90 rep_spline.f90 common_types.f90
> conjgrad.f90 simple_mixer.f90 stepdesc.f90 rep_cont.f90 allocate.f90
> fileid.f90 constants.f90 interpolation.f90 anderson_mixer.f90 ranlux.f90
> make[1]: Leaving directory
> `/vol/vol1/research/Andrei/dftb/prg_dftb/_obj_i686-linux-ifort-openmp'
> *make: *** [_obj_i686-linux-ifort-openmp] Error 2*
>
>
>
> 3)In the /share/intel/10.1-x86_64/fce/10.1.022/lib, there are the
> following libs:
>
> crtclusterbegin.o libcxaguard.so libifcoremt_pic.a
> libifport.so.5 libiompprof5.so libompstub.a
> for_main.o libguide.a libifcoremt.so.5
> libimf.so libiompstubs5.so libsvml.a
> crtclusterend.o libcxaguard.so.5 libifcoremt.so
> libimf.a libiompstubs5.a libompstub.so
> init.o libguide.so libifcore_pic.a
> libintlc.so libipgo.a libsvml.so
> libclompc.so libguide_stats.a libifcore.so
> libintlc.so.5 libirc.a locale
> libclusterguide.so libguide_stats.so libifcore.so.5
> libiomp5.a libirc_s.a sharable_init.o
> libcxaguard.a libifcoremt.a libifport.so
> libiompprof5.a libomp_db.so
> libclusterguide_stats.so libifcore.a libifport.a
> libiomp5.so libirc.so
> 4) In the /share/intel/10.1-x86_64/cce/10.1.022/lib, I have these libs:
>
> crtclusterbegin.o libcxaguard.a libguide_stats.so
> libiomp5.so libirc.a libsvml.a
> crtclusterend.o libcxaguard.so libimf.a
> libiompprof5.a libirc_s.a libsvml.so
> init.o libcxaguard.so.5 libimf.so
> libiompprof5.so libirc.so locale
> libclompc.so libguide.a libintlc.so
> libiompstubs5.a libomp_db.so sharable_init.o
> libclusterguide.so libguide.so libintlc.so.5
> libiompstubs5.so libompstub.a
> libclusterguide_stats.so libguide_stats.a libiomp5.a
> libipgo.a libompstub.so
>
> 5)In the /share/intel/mkl/10.1.0.015/lib/em64t, I have the following libs:
>
> libfftw2xc_gnu.a libmkl_blacs_ilp64.a
> libmkl_gf_lp64.a libmkl_scalapack_ilp64.a
> libfftw2xc_intel.a libmkl_blacs_intelmpi20_ilp64.a
> libmkl_gf_lp64.so libmkl_scalapack_ilp64.so
> libfftw2xc_pathscale.a libmkl_blacs_intelmpi20_lp64.a
> libmkl_gnu_thread.a libmkl_scalapack_lp64.a
> libfftw2xc_pgi.a libmkl_blacs_intelmpi_ilp64.a
> libmkl_gnu_thread.so libmkl_scalapack_lp64.so
> libfftw2xf_gnu.a libmkl_blacs_intelmpi_ilp64.so
> libmkl_intel_ilp64.a libmkl_sequential.a
> libfftw2xf_intel.a libmkl_blacs_intelmpi_lp64.a
> libmkl_intel_ilp64.so libmkl_sequential.so
> libfftw2xf_pathscale.a libmkl_blacs_intelmpi_lp64.so
> libmkl_intel_lp64.a libmkl.so
> libfftw2xf_pgi.a libmkl_blacs_lp64.a
> libmkl_intel_lp64.so libmkl_solver.a
> libfftw3xc_gnu.a libmkl_blacs_openmpi_ilp64.a
> libmkl_intel_sp2dp.a libmkl_solver_ilp64.a
> libfftw3xc_intel.a libmkl_blacs_openmpi_lp64.a
> libmkl_intel_sp2dp.so libmkl_solver_ilp64_sequential.a
> libfftw3xc_pathscale.a libmkl_blacs_sgimpt_ilp64.a
> libmkl_intel_thread.a libmkl_solver_lp64.a
> libfftw3xc_pgi.a libmkl_blacs_sgimpt_lp64.a
> libmkl_intel_thread.so libmkl_solver_lp64_sequential.a
> libfftw3xf_gnu.a libmkl_cdft.a
> libmkl_lapack.a libmkl_vml_def.so
> libfftw3xf_intel.a libmkl_cdft_core.a
> libmkl_lapack.so libmkl_vml_mc2.so
> libfftw3xf_pathscale.a libmkl_core.a
> libmkl_mc3.so libmkl_vml_mc3.so
> libfftw3xf_pgi.a libmkl_core.so
> libmkl_mc.so libmkl_vml_mc.so
> libguide.a libmkl_def.so
> libmkl_p4n.so libmkl_vml_p4n.so
> libguide.so libmkl_em64t.a
> libmkl_pgi_thread.a locale
> libiomp5.a libmkl_gf_ilp64.a
> libmkl_pgi_thread.so
> libiomp5.so libmkl_gf_ilp64.so libmkl_scalapack.a
>
> 6) my ifort is in the following dir:
> /share/intel/10.1-x86_64/fce/10.1.022/bin/ifort
>
>
> Could you give me some advice about the choices of LIB_BLAS, LIB_LAPACK,
> and MKL_LIBDIR in my make.i686-linux-ifort-openmp file, based on the above
> libs?
>
> Thank you very much!
>
>
> _______________________________________________
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