[DFTB-Plus-User] about compiling the dftb+,thanks!
Postnikov Andrei
emandreipostnikov at gmail.com
Fri Mar 5 17:43:47 CET 2010
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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