The line<br><strong>LIB_BLAS = /share/intel/mkl/<a href="http://10.1.0.015/lib/32/libmkl_ia32.a" target="_blank">10.1.0.015/lib/32/libmkl_ia32.a</a> $(MKL_LIBDIR)/libguide.a -lpthread<br><span style="font-weight: normal;">should be</span><br>
</strong><strong>LIB_BLAS = /share/intel/mkl/<a href="http://10.1.0.015/lib/32/libmkl_ia32.a" target="_blank">10.1.0.015/lib/em64t/libmkl.so</a> $(MKL_LIBDIR)/libguide.a -lpthread</strong><br><br>Good luck.<br><br><br>
<br><div class="gmail_quote">On Sat, Mar 6, 2010 at 12:43 AM, Postnikov Andrei <span dir="ltr"><<a href="mailto:emandreipostnikov@gmail.com">emandreipostnikov@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div>Dear all,</div>
<div> </div>
<div> I will compile the DFTB+_snapshot-081217, however something is wrong, could anyone help me?</div>
<div> </div>
<div>1) I use make.i686-linux-ifort-openmp file as follow:</div>
<div> </div>
<div># -*- makefile -*-<br>############################################################################<br># System dependent Makefile options for<br># Linux, Intel Fortran Compiler (version 8.x)<br>############################################################################</div>
<div># Fortran 90 compiler<br>FC90 = ifort</div>
<div># Options for the Fortran 90 compiler <br>FC90OPT = -O2 -xW -ip -openmp</div>
<div># Preprocessor (leave empty, if the compiler has a built in preprocessor)<br>CPP = cpp -traditional</div>
<div># Options for preprocessing<br>CPPOPT = -DDEBUG=$(DEBUG)</div>
<div># Postprocessing of the preprocessor output (add-on pipe)<br>CPPPOST = $(ROOT)/utils/fpp/fpp.sh nocntln</div>
<div># Linker<br>LN = $(FC90)</div>
<div># Linker options<br>LNOPT = $(FC90OPT) -i-static</div>
<div># Override options for different DEBUG modes<br>ifeq ($(DEBUG),1)<br> FC90OPT = -g -warn all -std95<br>endif<br>ifeq ($(DEBUG),2)<br> FC90OPT = -g -warn all -std95<br>endif<br>ifeq ($(DEBUG),3)<br> FC90OPT = -g -CB -warn all -std95<br>
endif</div>
<div> </div>
<div><b># Library options in general<br></b></div>
<div><b>MKL_LIBDIR = /share/intel/mkl/<a href="http://10.1.0.015/lib/em64t" target="_blank">10.1.0.015/lib/em64t</a><br>LIBOPT = -L$(MKL_LIBDIR)</b></div>
<div><b></b> </div>
<div><b># How to link specific libraries</b></div>
<div><b></b> </div>
<div><b>LIB_BLAS = /share/intel/mkl/<a href="http://10.1.0.015/lib/32/libmkl_ia32.a" target="_blank">10.1.0.015/lib/32/libmkl_ia32.a</a> $(MKL_LIBDIR)/libguide.a -lpthread<br>LIB_LAPACK = -lmkl_lapack</b></div>
<div> </div>
<div>2)after I perform making in the prg_dftb dir, the following error appears:</div>
<div> </div>
<div>ifort -O2 -xW -ip -openmp -o dftb+.o -c dftb+.f90<br><br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(255): (col. 3) remark: LOOP WAS VECTORIZED.<br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(256): (col. 3) remark: LOOP WAS VECTORIZED.<br>
/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(257): (col. 3) remark: LOOP WAS VECTORIZED.<br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(258): (col. 3) remark: LOOP WAS VECTORIZED.<br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(259): (col. 3) remark: LOOP WAS VECTORIZED.<br>
.......</div>
<div>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1641): (col. 12) remark: LOOP WAS VECTORIZED.<br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1641): (col. 12) remark: LOOP WAS VECTORIZED.<br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark: LOOP WAS VECTORIZED.<br>
/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark: LOOP WAS VECTORIZED.<br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark: LOOP WAS VECTORIZED.<br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark: LOOP WAS VECTORIZED.<br>
/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1642): (col. 12) remark: LOOP WAS VECTORIZED.<br>/vol/vol1/research/Andrei/dftb/prg_dftb/dftb+.F90(1667): (col. 10) remark: LOOP WAS VECTORIZED.</div>
<div> </div>
<div>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/<a href="http://10.1.0.015/lib/em64t" target="_blank">10.1.0.015/lib/em64t</a> -lmkl_lapack /share/intel/mkl/<a href="http://10.1.0.015/lib/32/libmkl_ia32.a" target="_blank">10.1.0.015/lib/32/libmkl_ia32.a</a> /share/intel/mkl/<a href="http://10.1.0.015/lib/em64t/libguide.a" target="_blank">10.1.0.015/lib/em64t/libguide.a</a> -lpthread</div>
<div> </div>
<div><b>ld: cannot find libmkl_intel.a<br>make[1]: *** [dftb+] Error 1</b><br>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<br>
make[1]: Leaving directory `/vol/vol1/research/Andrei/dftb/prg_dftb/_obj_i686-linux-ifort-openmp'<br><b>make: *** [_obj_i686-linux-ifort-openmp] Error 2</b></div>
<div> </div>
<div> </div>
<div> </div>
<div>3)In the /share/intel/10.1-x86_64/fce/10.1.022/lib, there are the following libs:</div>
<div><br>crtclusterbegin.o libcxaguard.so libifcoremt_pic.a libifport.so.5 libiompprof5.so libompstub.a<br>for_main.o libguide.a libifcoremt.so.5 libimf.so libiompstubs5.so libsvml.a</div>
<div>crtclusterend.o libcxaguard.so.5 libifcoremt.so libimf.a libiompstubs5.a libompstub.so<br>init.o libguide.so libifcore_pic.a libintlc.so libipgo.a libsvml.so<br>
libclompc.so libguide_stats.a libifcore.so libintlc.so.5 libirc.a locale<br>libclusterguide.so libguide_stats.so libifcore.so.5 libiomp5.a libirc_s.a sharable_init.o<br>
libcxaguard.a libifcoremt.a libifport.so libiompprof5.a libomp_db.so</div>
<div>libclusterguide_stats.so libifcore.a libifport.a libiomp5.so libirc.so<br></div>
<div>4) In the /share/intel/10.1-x86_64/cce/10.1.022/lib, I have these libs:</div>
<div><br>crtclusterbegin.o libcxaguard.a libguide_stats.so libiomp5.so libirc.a libsvml.a<br>crtclusterend.o libcxaguard.so libimf.a libiompprof5.a libirc_s.a libsvml.so<br>
init.o libcxaguard.so.5 libimf.so libiompprof5.so libirc.so locale<br>libclompc.so libguide.a libintlc.so libiompstubs5.a libomp_db.so sharable_init.o<br>
libclusterguide.so libguide.so libintlc.so.5 libiompstubs5.so libompstub.a<br>libclusterguide_stats.so libguide_stats.a libiomp5.a libipgo.a libompstub.so</div>
<div> </div>
<div>5)In the /share/intel/mkl/<a href="http://10.1.0.015/lib/em64t" target="_blank">10.1.0.015/lib/em64t</a>, I have the following libs:</div>
<div><br>libfftw2xc_gnu.a libmkl_blacs_ilp64.a libmkl_gf_lp64.a libmkl_scalapack_ilp64.a<br>libfftw2xc_intel.a libmkl_blacs_intelmpi20_ilp64.a libmkl_gf_lp64.so libmkl_scalapack_ilp64.so<br>
libfftw2xc_pathscale.a libmkl_blacs_intelmpi20_lp64.a libmkl_gnu_thread.a libmkl_scalapack_lp64.a<br>libfftw2xc_pgi.a libmkl_blacs_intelmpi_ilp64.a libmkl_gnu_thread.so libmkl_scalapack_lp64.so<br>libfftw2xf_gnu.a libmkl_blacs_intelmpi_ilp64.so libmkl_intel_ilp64.a libmkl_sequential.a<br>
libfftw2xf_intel.a libmkl_blacs_intelmpi_lp64.a libmkl_intel_ilp64.so libmkl_sequential.so<br>libfftw2xf_pathscale.a libmkl_blacs_intelmpi_lp64.so libmkl_intel_lp64.a libmkl.so<br>libfftw2xf_pgi.a libmkl_blacs_lp64.a libmkl_intel_lp64.so libmkl_solver.a<br>
libfftw3xc_gnu.a libmkl_blacs_openmpi_ilp64.a libmkl_intel_sp2dp.a libmkl_solver_ilp64.a<br>libfftw3xc_intel.a libmkl_blacs_openmpi_lp64.a libmkl_intel_sp2dp.so libmkl_solver_ilp64_sequential.a<br>
libfftw3xc_pathscale.a libmkl_blacs_sgimpt_ilp64.a libmkl_intel_thread.a libmkl_solver_lp64.a<br>libfftw3xc_pgi.a libmkl_blacs_sgimpt_lp64.a libmkl_intel_thread.so libmkl_solver_lp64_sequential.a<br>
libfftw3xf_gnu.a libmkl_cdft.a libmkl_lapack.a libmkl_vml_def.so<br>libfftw3xf_intel.a libmkl_cdft_core.a libmkl_lapack.so libmkl_vml_mc2.so<br>libfftw3xf_pathscale.a libmkl_core.a libmkl_mc3.so libmkl_vml_mc3.so<br>
libfftw3xf_pgi.a libmkl_core.so libmkl_mc.so libmkl_vml_mc.so<br>libguide.a libmkl_def.so libmkl_p4n.so libmkl_vml_p4n.so<br>libguide.so libmkl_em64t.a libmkl_pgi_thread.a locale<br>
libiomp5.a libmkl_gf_ilp64.a libmkl_pgi_thread.so<br>libiomp5.so libmkl_gf_ilp64.so libmkl_scalapack.a</div>
<div> </div>
<div>6) my ifort is in the following dir:</div>
<div>/share/intel/10.1-x86_64/fce/10.1.022/bin/ifort</div>
<div> </div>
<div> </div>
<div>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?</div>
<div> </div>
<div>Thank you very much!</div>
<div> </div>
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<br></blockquote></div><br>