[DFTB-Plus-User] ARPACK linking problem

Roberto Andrés González León roberto9695 at gmail.com
Sun Sep 15 01:25:00 CEST 2019


Hi, I'm trying to compile DFTB+ 19.1 with ARPACK to do TDDFTB calculations.
I installed the ARPACK library in a local directory since I don't have sudo
permission. I'm using the ifort compiler to compile both the library and
DFTB+ with the same flags (ifort -O2 -ip -standard-semantics -heap-arrays
10) and I set ARPACK_LIBS = /home/rgonzalez/software/ARPACK/libarpack.a .
However, I keep getting the following series of errors:

ifort -O2 -ip -standard-semantics -heap-arrays 10
-I/home/rgonzalez/software/dftbplus/_build/external/xmlf90
-I/home/rgonzalez/software/dftbplus/_build/external/dftd3 -o dftbplus.o -c
dftbplus.f90
ifort  -o dftb+ dftbplus.o environment.o globalenv.o fileregistry.o
timerarray.o timer.o assert.o io.o accuracy.o main.o potentials.o
commontypes.o orbitals.o constants.o message.o parallelks.o linresp.o
nonscc.o sk.o schedule.o slakocont.o slakoeqgrid.o interpolation.o scc.o
blasroutines.o blas.o coulomb.o errorfunction.o dynneighlist.o
latpointiter.o periodic.o sorting.o bisect.o linkedlist.o linkedlisti1.o
linkedlistmc0.o linkedlistr2.o linkedlistr1.o linkedlistlc0.o
linkedlistr0.o linkedlists0.o xmlf90.o linkedlisti0.o memman.o
simplealgebra.o shortgamma.o shift.o externalcharges.o h5correction.o
vdwdata.o charmanip.o fileid.o chargeconstr.o taggedoutput.o densedescr.o
scalapackfx.o linrespgrad.o qm.o arpack.o eigensolver.o lapack.o
linrespcommon.o onscorrection.o transcharges.o inputdata.o pmlocalisation.o
sparse2dense.o repcont.o repspline.o reppoly.o elstatpot.o elecsolvers.o
elsisolver.o energies.o spinorbit.o angmomentum.o elsiiface.o spin.o
elecsolvertypes.o elsicsc.o xlbomd.o extlagrangian.o typegeometry.o
lapackroutines.o dispersions.o dispuff.o dispiface.o dispcommon.o
dispuffdata.o dispslaterkirkw.o dispdftd3.o dftd3.o wrapped_intrinsics.o
mdintegrator.o velocityverlet.o thermostat.o berendsentherm.o mdcommon.o
ranlux.o tempprofile.o andersentherm.o dummytherm.o nhctherm.o numderivs2.o
etemp.o hermite.o factorial.o mainio.o hsdutils.o tokenreader.o xmlutils.o
hsdparser.o sccinit.o formatout.o forcetypes.o eigenvects.o thirdorder.o
charges.o orbitalequiv.o stress.o initprogram.o geoopt.o gdiis.o
diismixer.o steepdesc.o conjgrad.o linemin.o lbfgs.o qdepextpotproxy.o
qdepextpotgen.o rangeseparated.o f08math.o magmahelper.o andersonmixer.o
elstattypes.o dftbplusu.o mixer.o broydenmixer.o simplemixer.o
intrinsicpr.o randomgenpool.o repulsive.o densitymatrix.o elecconstraints.o
forces.o populations.o parser.o unitconversion.o oldcompat.o hsdutils2.o
typegeometryhsd.o inputconversion.o oldskdata.o hsdhelpers.o
 -L/home/rgonzalez/software/dftbplus/_build/external/xmlf90 -lxmlf90
 -L/home/rgonzalez/software/dftbplus/_build/external/dftd3 -ldftd3
-L/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
 /home/rgonzalez/software/ARPACK/libarpack.a -liomp5
/home/rgonzalez/software/ARPACK/libarpack.a(dsaupd.o): In function
`dsaupd_':
dsaupd.f:(.text+0x160): undefined reference to `s_cmp'
dsaupd.f:(.text+0x184): undefined reference to `s_cmp'
dsaupd.f:(.text+0x1a4): undefined reference to `s_cmp'
dsaupd.f:(.text+0x1c4): undefined reference to `s_cmp'
dsaupd.f:(.text+0x1e4): undefined reference to `s_cmp'
/home/rgonzalez/software/ARPACK/libarpack.a(dsaupd.o):dsaupd.f:(.text+0x2ad):
more undefined references to `s_cmp' follow
/home/rgonzalez/software/ARPACK/libarpack.a(dsaupd.o): In function
`dsaupd_':
dsaupd.f:(.text+0x693): undefined reference to `s_wsfe'
dsaupd.f:(.text+0x69d): undefined reference to `e_wsfe'
dsaupd.f:(.text+0x6ac): undefined reference to `s_wsfe'
dsaupd.f:(.text+0x6c5): undefined reference to `do_fio'
dsaupd.f:(.text+0x6de): undefined reference to `do_fio'
dsaupd.f:(.text+0x6f9): undefined reference to `do_fio'
dsaupd.f:(.text+0x714): undefined reference to `do_fio'
dsaupd.f:(.text+0x72f): undefined reference to `do_fio'
/home/rgonzalez/software/ARPACK/libarpack.a(dsaupd.o):dsaupd.f:(.text+0x74a):
more undefined references to `do_fio' follow
/home/rgonzalez/software/ARPACK/libarpack.a(dsaupd.o): In function
`dsaupd_':
dsaupd.f:(.text+0x87d): undefined reference to `e_wsfe'
/home/rgonzalez/software/ARPACK/libarpack.a(dseupd.o): In function
`dseupd_':
dseupd.f:(.text+0x1d2): undefined reference to `s_cmp'
dseupd.f:(.text+0x1fb): undefined reference to `s_cmp'
dseupd.f:(.text+0x224): undefined reference to `s_cmp'
dseupd.f:(.text+0x249): undefined reference to `s_cmp'
dseupd.f:(.text+0x26e): undefined reference to `s_cmp'
dseupd.f:(.text+0x35d): undefined reference to `s_copy'
dseupd.f:(.text+0x388): undefined reference to `s_copy'
dseupd.f:(.text+0x3b0): undefined reference to `s_copy'
dseupd.f:(.text+0x3d8): undefined reference to `s_copy'
dseupd.f:(.text+0x42a): undefined reference to `s_cmp'
dseupd.f:(.text+0xd1b): undefined reference to `s_cmp'
dseupd.f:(.text+0xe28): undefined reference to `s_cmp'
dseupd.f:(.text+0xea7): undefined reference to `s_cmp'
dseupd.f:(.text+0xf35): undefined reference to `s_cmp'
/home/rgonzalez/software/ARPACK/libarpack.a(dseupd.o):dseupd.f:(.text+0x13ac):
more undefined references to `s_cmp' follow
/home/rgonzalez/software/ARPACK/libarpack.a(ivout.o): In function `ivout_':
ivout.f:(.text+0x5f): undefined reference to `s_copy'
ivout.f:(.text+0x96): undefined reference to `s_copy'
ivout.f:(.text+0xb8): undefined reference to `s_wsfe'
ivout.f:(.text+0xd0): undefined reference to `do_fio'
ivout.f:(.text+0xe7): undefined reference to `do_fio'
ivout.f:(.text+0xf1): undefined reference to `e_wsfe'
ivout.f:(.text+0x180): undefined reference to `s_wsfe'
ivout.f:(.text+0x199): undefined reference to `do_fio'
ivout.f:(.text+0x1b2): undefined reference to `do_fio'
ivout.f:(.text+0x1de): undefined reference to `do_fio'
ivout.f:(.text+0x1ee): undefined reference to `e_wsfe'
ivout.f:(.text+0x272): undefined reference to `s_wsfe'
ivout.f:(.text+0x28b): undefined reference to `do_fio'
ivout.f:(.text+0x2a4): undefined reference to `do_fio'
ivout.f:(.text+0x2d0): undefined reference to `do_fio'
ivout.f:(.text+0x2e0): undefined reference to `e_wsfe'
ivout.f:(.text+0x35f): undefined reference to `s_wsfe'
ivout.f:(.text+0x378): undefined reference to `do_fio'
ivout.f:(.text+0x391): undefined reference to `do_fio'
ivout.f:(.text+0x3bd): undefined reference to `do_fio'
ivout.f:(.text+0x3cd): undefined reference to `e_wsfe'
ivout.f:(.text+0x442): undefined reference to `s_wsfe'
ivout.f:(.text+0x45b): undefined reference to `do_fio'
ivout.f:(.text+0x474): undefined reference to `do_fio'
ivout.f:(.text+0x4a0): undefined reference to `do_fio'
ivout.f:(.text+0x4b0): undefined reference to `e_wsfe'
ivout.f:(.text+0x530): undefined reference to `s_wsfe'
ivout.f:(.text+0x549): undefined reference to `do_fio'
ivout.f:(.text+0x562): undefined reference to `do_fio'
ivout.f:(.text+0x58e): undefined reference to `do_fio'
ivout.f:(.text+0x59e): undefined reference to `e_wsfe'
ivout.f:(.text+0x622): undefined reference to `s_wsfe'
ivout.f:(.text+0x63b): undefined reference to `do_fio'
ivout.f:(.text+0x654): undefined reference to `do_fio'
ivout.f:(.text+0x680): undefined reference to `do_fio'
ivout.f:(.text+0x690): undefined reference to `e_wsfe'
ivout.f:(.text+0x710): undefined reference to `s_wsfe'
ivout.f:(.text+0x729): undefined reference to `do_fio'
ivout.f:(.text+0x742): undefined reference to `do_fio'
ivout.f:(.text+0x76e): undefined reference to `do_fio'
ivout.f:(.text+0x77e): undefined reference to `e_wsfe'
ivout.f:(.text+0x7f9): undefined reference to `s_wsfe'
ivout.f:(.text+0x812): undefined reference to `do_fio'
ivout.f:(.text+0x82b): undefined reference to `do_fio'
ivout.f:(.text+0x857): undefined reference to `do_fio'
ivout.f:(.text+0x867): undefined reference to `e_wsfe'
ivout.f:(.text+0x891): undefined reference to `s_wsfe'
ivout.f:(.text+0x89b): undefined reference to `e_wsfe'
/home/rgonzalez/software/ARPACK/libarpack.a(dvout.o): In function `dvout_':
dvout.f:(.text+0x5f): undefined reference to `s_copy'
dvout.f:(.text+0x96): undefined reference to `s_copy'
dvout.f:(.text+0xb8): undefined reference to `s_wsfe'
dvout.f:(.text+0xd0): undefined reference to `do_fio'
dvout.f:(.text+0xe7): undefined reference to `do_fio'
dvout.f:(.text+0xf1): undefined reference to `e_wsfe'
dvout.f:(.text+0x17f): undefined reference to `s_wsfe'
dvout.f:(.text+0x198): undefined reference to `do_fio'
dvout.f:(.text+0x1b1): undefined reference to `do_fio'
dvout.f:(.text+0x1dd): undefined reference to `do_fio'
dvout.f:(.text+0x1ed): undefined reference to `e_wsfe'
dvout.f:(.text+0x261): undefined reference to `s_wsfe'
dvout.f:(.text+0x27a): undefined reference to `do_fio'
dvout.f:(.text+0x293): undefined reference to `do_fio'
dvout.f:(.text+0x2bf): undefined reference to `do_fio'
dvout.f:(.text+0x2cf): undefined reference to `e_wsfe'
dvout.f:(.text+0x34d): undefined reference to `s_wsfe'
dvout.f:(.text+0x366): undefined reference to `do_fio'
dvout.f:(.text+0x37f): undefined reference to `do_fio'
dvout.f:(.text+0x3ab): undefined reference to `do_fio'
dvout.f:(.text+0x3bb): undefined reference to `e_wsfe'
dvout.f:(.text+0x423): undefined reference to `s_wsfe'
dvout.f:(.text+0x43c): undefined reference to `do_fio'
dvout.f:(.text+0x455): undefined reference to `do_fio'
dvout.f:(.text+0x481): undefined reference to `do_fio'
dvout.f:(.text+0x491): undefined reference to `e_wsfe'
dvout.f:(.text+0x511): undefined reference to `s_wsfe'
dvout.f:(.text+0x52a): undefined reference to `do_fio'
dvout.f:(.text+0x543): undefined reference to `do_fio'
dvout.f:(.text+0x56f): undefined reference to `do_fio'
dvout.f:(.text+0x57f): undefined reference to `e_wsfe'
dvout.f:(.text+0x5f3): undefined reference to `s_wsfe'
dvout.f:(.text+0x60c): undefined reference to `do_fio'
dvout.f:(.text+0x625): undefined reference to `do_fio'
dvout.f:(.text+0x651): undefined reference to `do_fio'
dvout.f:(.text+0x661): undefined reference to `e_wsfe'
dvout.f:(.text+0x6df): undefined reference to `s_wsfe'
dvout.f:(.text+0x6f8): undefined reference to `do_fio'
dvout.f:(.text+0x711): undefined reference to `do_fio'
dvout.f:(.text+0x73d): undefined reference to `do_fio'
dvout.f:(.text+0x74d): undefined reference to `e_wsfe'
dvout.f:(.text+0x7c3): undefined reference to `s_wsfe'
dvout.f:(.text+0x7dc): undefined reference to `do_fio'
dvout.f:(.text+0x7f5): undefined reference to `do_fio'
dvout.f:(.text+0x821): undefined reference to `do_fio'
dvout.f:(.text+0x831): undefined reference to `e_wsfe'
dvout.f:(.text+0x85b): undefined reference to `s_wsfe'
dvout.f:(.text+0x865): undefined reference to `e_wsfe'
/home/rgonzalez/software/ARPACK/libarpack.a(dsortr.o): In function
`dsortr_':
dsortr.f:(.text+0x41): undefined reference to `s_cmp'
dsortr.f:(.text+0xe0): undefined reference to `s_cmp'
dsortr.f:(.text+0x1ac): undefined reference to `s_cmp'
dsortr.f:(.text+0x24b): undefined reference to `s_cmp'
/home/rgonzalez/software/ARPACK/libarpack.a(dsaup2.o): In function
`dsaup2_':
dsaup2.f:(.text+0x851): undefined reference to `s_cmp'
dsaup2.f:(.text+0x875): undefined reference to `s_copy'
dsaup2.f:(.text+0x997): undefined reference to `s_cmp'
dsaup2.f:(.text+0x9b7): undefined reference to `s_copy'
dsaup2.f:(.text+0x9d8): undefined reference to `s_cmp'
dsaup2.f:(.text+0x9f8): undefined reference to `s_copy'
dsaup2.f:(.text+0xa19): undefined reference to `s_cmp'
dsaup2.f:(.text+0xa39): undefined reference to `s_copy'
dsaup2.f:(.text+0xa5a): undefined reference to `s_cmp'
dsaup2.f:(.text+0xa7a): undefined reference to `s_copy'
dsaup2.f:(.text+0xb21): undefined reference to `s_copy'
dsaup2.f:(.text+0xbc8): undefined reference to `s_cmp'
dsaup2.f:(.text+0xbe8): undefined reference to `s_copy'
/home/rgonzalez/software/ARPACK/libarpack.a(dsconv.o): In function
`dsconv_':
dsconv.f:(.text+0x21): undefined reference to `G77_second_0'
dsconv.f:(.text+0xa4): undefined reference to `G77_second_0'
/home/rgonzalez/software/ARPACK/libarpack.a(dsgets.o): In function
`dsgets_':
dsgets.f:(.text+0x6f): undefined reference to `s_cmp'
/home/rgonzalez/software/ARPACK/libarpack.a(dmout.o): In function `dmout_':
dmout.f:(.text+0x8d): undefined reference to `s_copy'
dmout.f:(.text+0xd4): undefined reference to `s_copy'
dmout.f:(.text+0xfe): undefined reference to `s_wsfe'
dmout.f:(.text+0x115): undefined reference to `do_fio'
dmout.f:(.text+0x12e): undefined reference to `do_fio'
dmout.f:(.text+0x138): undefined reference to `e_wsfe'
dmout.f:(.text+0x1eb): undefined reference to `s_wsfe'
dmout.f:(.text+0x215): undefined reference to `do_fio'
dmout.f:(.text+0x231): undefined reference to `do_fio'
dmout.f:(.text+0x246): undefined reference to `e_wsfe'
dmout.f:(.text+0x292): undefined reference to `s_wsfe'
dmout.f:(.text+0x2ae): undefined reference to `do_fio'
dmout.f:(.text+0x2ed): undefined reference to `do_fio'
dmout.f:(.text+0x2fd): undefined reference to `e_wsfe'
dmout.f:(.text+0x389): undefined reference to `s_wsfe'
dmout.f:(.text+0x3b3): undefined reference to `do_fio'
dmout.f:(.text+0x3cf): undefined reference to `do_fio'
dmout.f:(.text+0x3e4): undefined reference to `e_wsfe'
dmout.f:(.text+0x431): undefined reference to `s_wsfe'
dmout.f:(.text+0x44d): undefined reference to `do_fio'
dmout.f:(.text+0x48d): undefined reference to `do_fio'
dmout.f:(.text+0x49d): undefined reference to `e_wsfe'
dmout.f:(.text+0x533): undefined reference to `s_wsfe'
dmout.f:(.text+0x55d): undefined reference to `do_fio'
dmout.f:(.text+0x579): undefined reference to `do_fio'
dmout.f:(.text+0x58e): undefined reference to `e_wsfe'
dmout.f:(.text+0x5db): undefined reference to `s_wsfe'
dmout.f:(.text+0x5f7): undefined reference to `do_fio'
dmout.f:(.text+0x637): undefined reference to `do_fio'
dmout.f:(.text+0x647): undefined reference to `e_wsfe'
dmout.f:(.text+0x6c7): undefined reference to `s_wsfe'
dmout.f:(.text+0x6f1): undefined reference to `do_fio'
dmout.f:(.text+0x70d): undefined reference to `do_fio'
dmout.f:(.text+0x722): undefined reference to `e_wsfe'
dmout.f:(.text+0x76f): undefined reference to `s_wsfe'
dmout.f:(.text+0x78b): undefined reference to `do_fio'
dmout.f:(.text+0x7cb): undefined reference to `do_fio'
dmout.f:(.text+0x7db): undefined reference to `e_wsfe'
dmout.f:(.text+0x871): undefined reference to `s_wsfe'
dmout.f:(.text+0x89b): undefined reference to `do_fio'
dmout.f:(.text+0x8b7): undefined reference to `do_fio'
dmout.f:(.text+0x8cc): undefined reference to `e_wsfe'
dmout.f:(.text+0x919): undefined reference to `s_wsfe'
dmout.f:(.text+0x935): undefined reference to `do_fio'
dmout.f:(.text+0x975): undefined reference to `do_fio'
dmout.f:(.text+0x985): undefined reference to `e_wsfe'
dmout.f:(.text+0xa0b): undefined reference to `s_wsfe'
dmout.f:(.text+0xa35): undefined reference to `do_fio'
dmout.f:(.text+0xa51): undefined reference to `do_fio'
dmout.f:(.text+0xa66): undefined reference to `e_wsfe'
dmout.f:(.text+0xab3): undefined reference to `s_wsfe'
dmout.f:(.text+0xacf): undefined reference to `do_fio'
dmout.f:(.text+0xb0f): undefined reference to `do_fio'
dmout.f:(.text+0xb1f): undefined reference to `e_wsfe'
dmout.f:(.text+0xbb4): undefined reference to `s_wsfe'
dmout.f:(.text+0xbde): undefined reference to `do_fio'
dmout.f:(.text+0xbfa): undefined reference to `do_fio'
dmout.f:(.text+0xc0f): undefined reference to `e_wsfe'
dmout.f:(.text+0xc5c): undefined reference to `s_wsfe'
dmout.f:(.text+0xc78): undefined reference to `do_fio'
dmout.f:(.text+0xcb8): undefined reference to `do_fio'
dmout.f:(.text+0xcc8): undefined reference to `e_wsfe'
dmout.f:(.text+0xd55): undefined reference to `s_wsfe'
dmout.f:(.text+0xd7f): undefined reference to `do_fio'
dmout.f:(.text+0xd9b): undefined reference to `do_fio'
dmout.f:(.text+0xdb0): undefined reference to `e_wsfe'
dmout.f:(.text+0xdfd): undefined reference to `s_wsfe'
dmout.f:(.text+0xe19): undefined reference to `do_fio'
dmout.f:(.text+0xe59): undefined reference to `do_fio'
dmout.f:(.text+0xe69): undefined reference to `e_wsfe'
dmout.f:(.text+0xea7): undefined reference to `s_wsfe'
dmout.f:(.text+0xeb1): undefined reference to `e_wsfe'
make[1]: *** [dftb+] Error 1
rm parallelks.f90 magmahelper.f90 hsdutils.f90 slakoeqgrid.f90 sk.f90
typegeometry.f90 geoopt.f90 linkedlisti0.f90 elecconstraints.f90
onscorrection.f90 lbfgs.f90 linkedlistr0.f90 spin.f90 bisect.f90 lapack.f90
xlbomd.f90 mainio.f90 vdwdata.f90 factorial.f90 intrinsicpr.f90
elstattypes.f90 forcetypes.f90 formatout.f90 angmomentum.f90 elstatpot.f90
linkedlistmc0.f90 inputdata.f90 unitconversion.f90 populations.f90
elecsolvertypes.f90 forces.f90 linkedlistr1.f90 potentials.f90
lapackroutines.f90 globalenv.f90 xmlutils.f90 repcont.f90 coulomb.f90
linrespgrad.f90 dftbplusu.f90 assert.f90 nonscc.f90 velocityverlet.f90
etemp.f90 hsdhelpers.f90 xmlf90.f90 repulsive.f90 densedescr.f90 stress.f90
elsiiface.f90 repspline.f90 environment.f90 timer.f90 elsisolver.f90
transcharges.f90 mixer.f90 dynneighlist.f90 andersonmixer.f90
taggedoutput.f90 arpack.f90 linkedlistlc0.f90 eigensolver.f90 charges.f90
dispersions.f90 fileid.f90 qm.f90 sccinit.f90 dispdftd3.f90
fileregistry.f90 mdcommon.f90 linkedlist.f90 dispiface.f90 accuracy.f90
scalapackfx.f90 timerarray.f90 errorfunction.f90 linkedlistr2.f90
tempprofile.f90 linkedlisti1.f90 numderivs2.f90 wrapped_intrinsics.f90
h5correction.f90 nhctherm.f90 memman.f90 pmlocalisation.f90
extlagrangian.f90 spinorbit.f90 shortgamma.f90 dftd3.f90 charmanip.f90
steepdesc.f90 elecsolvers.f90 randomgenpool.f90 tokenreader.f90
hsdparser.f90 eigenvects.f90 dispcommon.f90 diismixer.f90 dftbplus.f90
chargeconstr.f90 inputconversion.f90 initprogram.f90 parser.f90 scc.f90
orbitalequiv.f90 main.f90 linemin.f90 andersentherm.f90 commontypes.f90
io.f90 latpointiter.f90 linresp.f90 typegeometryhsd.f90 energies.f90
dummytherm.f90 linrespcommon.f90 reppoly.f90 dispslaterkirkw.f90
berendsentherm.f90 externalcharges.f90 interpolation.f90 slakocont.f90
periodic.f90 message.f90 dispuffdata.f90 f08math.f90 thermostat.f90
elsicsc.f90 linkedlists0.f90 hsdutils2.f90 dispuff.f90 mdintegrator.f90
ranlux.f90 simplemixer.f90 oldcompat.f90 simplealgebra.f90 shift.f90
densitymatrix.f90 orbitals.f90 rangeseparated.f90 broydenmixer.f90
oldskdata.f90 gdiis.f90 hermite.f90 qdepextpotgen.f90 blasroutines.f90
sparse2dense.f90 conjgrad.f90 qdepextpotproxy.f90 sorting.f90 blas.f90
schedule.f90 constants.f90 thirdorder.f90
make[1]: Leaving directory
`/home/rgonzalez/software/dftbplus/_build/prog/dftb+'
make: *** [dftb+] Error 2

Can you provide some help with this compilation?

Best regards,

Roberto G.

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