Hi,
I can't seem to get amber9 to compile with mpich. I get a bunch of
undefined references. I also don't see anywhere the "-lmpich" line to link
against the mpich libs. Could it be that I just need to add the "-lmpich"
line somewere?
Here is my configure line:
./configure -mpich -opteron -verbose gfortran
and here are the error messages:
make[2]: Leaving directory `/usr/local/opt/amber/amber9/src/lmod'
cd ../lmod; cp lmodprmtop ../../exe; chmod 0755 ../../exe/lmodprmtop
gfortran -ffree-form -o sander.MPI evb_vars.o evb_input.o evb_init.o
evb_allo
c.o evb_dealloc.o check_input.o evb_io.o evb_keywrd.o exchange_CM.o
evb_mcp.o ev
b_force.o diabatic.o evb_2stdebug.o egap_umb_2stdebug.o exchange_gauss.o
exchang
e_warshel.o morsify.o morse_anal2num.o evb_matrix.o evb_ntrfc.o out_evb.o
consta
nts.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 r
elax_mat.o nmr.o multisander.o sander.o trajene.o cshf.o nmrcal.o pearsn.o
print
e.o runmin.o rdparm.o mdread.o locmem.o runmd.o getcor.o degcnt.o decnvh.o
fastw
t.o parallel.o shake.o ene.o mdwrit.o minrit.o set.o dynlib.o mdfil.o
nmlsrc.o e
w_force.o ew_setup.o ew_box.o ew_bspline.o ew_fft.o nonbond_list.o
short_ene.o e
w_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_i
nt.o matinv.o assert.o mmtsb.o mmtsb_client.o erfcfun.o veclib.o is_init.o
const
antph.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 s
patial_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_al
locate_e_repul.o qm2_calc_charges.o qm2_calc_rij_and_eqns.o qm2_dihed.o
qm2_ener
gy.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_alloca
te.o qm2_repp.o qm2_rotate_qmqm.o qm2_scf.o qm2_setup_orb_exp.o
qm2_smallest_num
ber.o qm2_dftb_module.o qm2_dftb_broyden.o qm2_dftb_dispersion_egr.o
qm2_dftb_d
ispersion_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_f
ermi.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_df
tb_self.o qm2_dftb_shift.o qm2_dftb_short_range.o qm2_dftb_skpar.o
qm2_dftb_slko
de.o qm2_dftb_slktrafo.o \
qm_div.o force.o \
../lmod/lmod.a ../lapack/lapack.a ../blas/blas.a \
../lib/nxtsec.o ../lib/sys.a
evb_init.o: In function `evb_init_':
_evb_init.f:(.text+0x4ea): undefined reference to `mpi_bcast_'
_evb_init.f:(.text+0x510): undefined reference to `mpi_bcast_'
_evb_init.f:(.text+0xb66): undefined reference to `mpi_bcast_'
_evb_init.f:(.text+0xc8b): undefined reference to `mpi_bcast_'
_evb_init.f:(.text+0xdd1): undefined reference to `mpi_bcast_'
evb_init.o:_evb_init.f:(.text+0xef3): more undefined references to
`mpi_bcast_'
follow
qmmm_module.o: In function `__qmmm_module__qmmm_mpi_setup':
_qmmm_module.f:(.text+0x1230): undefined reference to `mpi_send_'
_qmmm_module.f:(.text+0x147d): undefined reference to `mpi_recv_'
_qmmm_module.f:(.text+0x1801): undefined reference to `mpi_recv_'
_qmmm_module.f:(.text+0x1960): undefined reference to `mpi_send_'
egb.o: In function `__genborn__egb':
_egb.f:(.text+0x2a41): undefined reference to `mpi_allreduce_'
egb.o: In function `__genborn__egb_calc_radii':
_egb.f:(.text+0x63d0): undefined reference to `mpi_allreduce_'
multisander.o: In function `MAIN__':
_multisander.f:(.text+0x42): undefined reference to `mpi_init_'
_multisander.f:(.text+0x5f): undefined reference to `mpi_comm_rank_'
_multisander.f:(.text+0x72): undefined reference to `mpi_comm_size_'
_multisander.f:(.text+0x80): undefined reference to `mpi_barrier_'
_multisander.f:(.text+0xeb): undefined reference to `mpi_bcast_'
_multisander.f:(.text+0x27c): undefined reference to `mpi_bcast_'
_multisander.f:(.text+0x434): undefined reference to `mpi_bcast_'
_multisander.f:(.text+0x45a): undefined reference to `mpi_bcast_'
_multisander.f:(.text+0x520): undefined reference to `mpi_bcast_'
_multisander.f:(.text+0x5ab): undefined reference to `mpi_barrier_'
_multisander.f:(.text+0x606): undefined reference to `mpi_comm_split_'
_multisander.f:(.text+0x6f2): undefined reference to `mpi_comm_size_'
_multisander.f:(.text+0x705): undefined reference to `mpi_comm_rank_'
_multisander.f:(.text+0x769): undefined reference to `mpi_comm_split_'
_multisander.f:(.text+0x829): undefined reference to `mpi_comm_size_'
_multisander.f:(.text+0x83c): undefined reference to `mpi_comm_rank_'
any ideas? this is all using the GNU compilers. Thanks
Rene
--
Rene Salmon
Tulane University
Center for Computational Science
http://www.ccs.tulane.edu
rsalmon.tulane.edu
Tel 504-862-8393
Fax 504-862-8392
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Received on Sun Mar 04 2007 - 06:07:56 PST
