AMBER Archive (2006)

Subject: AMBER: G5 OSX serial compile error

From: Kevin Kelliher (kevin.kelliher_at_mssm.edu)
Date: Tue Dec 26 2006 - 15:18:56 CST

Hi,

I have an "underscore undefined symbols" error when I try to compile Amber 9 on
and Xserve G5 with OSX 10.3.9 and with the IBM XLF and XLC compilers:

a - ../obj/delmolcl.o
a - ../obj/rotatecl.o
a - ../obj/reppcl.o
a - ../obj/initmem.o
a - ../obj/energyqmmm.o
a - ../obj/doscfqmmm.o
a - ../obj/fockqmmm.o
a - ../obj/commandqmmm.o
a - ../obj/initmem2.o
a - ../obj/allocateMxAtomVarsqmmm.o
ranlib libdivcon.a
mv libdivcon.a ../src/qmmm/
xlf90
-qextname=ddot:fdate:flush:lsame:dscal:dnrm2:idamax:drot:dswap:dspmv:daxpy:dspr2:dgemm:dcopy:dgemv:dtrmv:dtrmm:dger:lsame:dspev:dgeev:dspevd:dsyev:dppsv:dspsv:dlamch:dsteqr:dgeqr2:dorm2r:dlacpy:dlarnv:dlascl:dlaset:dlartg:dlanst:dlaev2:dlapy2:dlasr
-qfree=f90 -o sander evb_vars.o evb_input.o evb_init.o evb_alloc.o
evb_dealloc.o check_input.o evb_io.o evb_keywrd.o exchange_CM.o
evb_mcp.o evb_force.o diabatic.o evb_2stdebug.o egap_umb_2stdebug.o
exchange_gauss.o exchange_warshel.o morsify.o morse_anal2num.o
evb_matrix.o evb_ntrfc.o out_evb.o constants.o stack.o qmmm_module.o
trace.o lmod.o decomp.o icosasurf.o egb.o findmask.o pb_force.o
pb_exmol.o pb_mpfrc.o pb_direct.o pb_list.o np_force.o sa_driver.o
relax_mat.o nmr.o multisander.o sander.o trajene.o cshf.o nmrcal.o
pearsn.o printe.o runmin.o rdparm.o mdread.o locmem.o runmd.o
getcor.o degcnt.o decnvh.o fastwt.o parallel.o shake.o ene.o mdwrit.o
minrit.o set.o dynlib.o mdfil.o nmlsrc.o ew_force.o ew_setup.o
ew_box.o ew_bspline.o ew_fft.o nonbond_list.o short_ene.o ew_recip.o
pcshift.o align.o rfree.o rgroup.o random.o amopen.o debug.o
ew_recip_reg.o ew_handle_dips.o ew_dipole_recip.o mexit.o new_time.o
extra_pts.o thermo_int.o matinv.o assert.o mmtsb.o mmtsb_client.o
erfcfun.o veclib.o is_init.o constantph.o prn_dipoles.o ips.o sglds.o
amoeba_valence.o amoeba_multipoles.o amoeba_recip.o
amoeba_interface.o amoeba_direct.o amoeba_mdin.o amoeba_adjust.o
amoeba_self.o amoeba_vdw.o amoeba_induced.o amoeba_runmd.o bintraj.o
spatial_recip.o spatial_fft.o parms.o qm_mm.o qm_link_atoms.o
qm_nb_list.o qm_extract_coords.o qm_ewald.o qm_gb.o qm_zero_charges.o
qm_print_info.o qm_assign_atom_types.o qm2_allocate_e_repul.o
qm2_calc_charges.o qm2_calc_rij_and_eqns.o qm2_dihed.o qm2_energy.o
qm2_fock.o qm2_get_qm_forces.o qm2_get_qmmm_forces.o qm2_h1elec.o
qm2_hcore_qmqm.o qm2_hcore_qmmm.o qm2_identify_peptide_links.o
qm2_load_params_and_allocate.o qm2_repp.o qm2_rotate_qmqm.o qm2_scf.o
qm2_setup_orb_exp.o qm2_smallest_number.o qm2_dftb_module.o
qm2_dftb_broyden.o qm2_dftb_dispersion_egr.o
qm2_dftb_dispersion_params.o qm2_dftb_dispersionread.o
qm2_dftb_eglcao.o qm2_dftb_energy.o qm2_dftb_ewevge.o
qm2_dftb_externalchgrad.o qm2_dftb_externalshift.o qm2_dftb_fermi.o
qm2_dftb_forces.o qm2_dftb_gamma.o qm2_dftb_gammamat.o
qm2_dftb_get_qmmm_forces.o qm2_dftb_gettab.o qm2_dftb_load_params.o
qm2_dftb_long_range.o qm2_dftb_main.o qm2_dftb_my_gradient.o
qm2_dftb_my_mulliken.o qm2_dftb_repulsiv.o qm2_dftb_self.o
qm2_dftb_shift.o qm2_dftb_short_range.o qm2_dftb_skpar.o
qm2_dftb_slkode.o qm2_dftb_slktrafo.o \
                  qm_div.o force.o \
         ../lmod/lmod.a ../dcqtp/src/qmmm/libdivcon.a \
         ../lapack/lapack.a ../blas/blas.a \
         ../lib/nxtsec.o ../lib/sys.a -Wl,-framework -Wl,Accelerate
/usr/bin/ld: Undefined symbols:
_dsygv
_dsymm
_dsyevx
_zheev
make[1]: *** [sander] Error 1
make: *** [serial] Error 2

Am I missing something in my LOADLIB in config.h?
Does anyone happen to know of a way around this?

Thanks,
Kevin Kelliher

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu