AMBER Archive (2007)

Subject: AMBER: compile amber8 with mpich2

From: Kailee (kaileeamber_at_googlemail.com)
Date: Tue Aug 07 2007 - 08:18:14 CDT

Dear all,

I tried to compile amber8 using mpich2, I have compiled amber8 with mpich1
before without any error. And with mpich2, the serial part has been compiled
and tested successfully, however, as I did the same as with mpich1, which
is:
export MPICH_HOME=/usr/bin
./configure -mpich ifort
make parallel

I got the following error message:
IPO Error: unresolved : mpi_init_
      Referenced in sander.o
IPO Error: unresolved : mpi_comm_rank_
      Referenced in sander.o
      Referenced in ew_force.o
      Referenced in ew_setup.o
      Referenced in ew_direct.o
ew_direct.o(.text+0x3bec): In function `nonbond_list_':
: undefined reference to `mpi_allreduce_'
ew_direct.o(.text+0x3c05): In function `nonbond_list_':
: undefined reference to `mpi_comm_rank_'
ew_direct.o(.text+0x3c1e): In function `nonbond_list_':
: undefined reference to `mpi_comm_size_'
ew_direct.o(.text+0x3e04): In function `nonbond_list_':
: undefined reference to `mpi_allreduce_'
ew_recip.o(.text+0xb46): In function `do_pmesh_kspace_':
: undefined reference to `mpi_barrier_'
debug.o(.text+0xb181): In function `get_analfrc_':
: undefined reference to `mpi_barrier_'
debug.o(.text+0xb30e): In function `get_analfrc_':
: undefined reference to `mpi_reduce_'
debug.o(.text+0xb3a8): In function `get_analfrc_':
: undefined reference to `mpi_reduce_'
debug.o(.text+0xb959): In function `merge_forces_':
: undefined reference to `mpi_reduce_'
ew_dipole_recip.o(.text+0x6fa): In function `do_pmesh_dipole_kspace_':
: undefined reference to `mpi_barrier_'
ew_dipole_recip.o(.text+0x89d): In function `do_pmesh_dipole_kspace_':
: undefined reference to `mpi_barrier_'
ew_dipole_recip.o(.text+0xc32): In function `do_pmesh_dipole_kspace_':
: undefined reference to `mpi_barrier_'
mexit.o(.text+0x33): In function `mexit_':
: undefined reference to `mpi_abort_'
mexit.o(.text+0x5a): In function `mexit_':
: undefined reference to `mpi_finalize_'
new_time.o(.text+0x25a): In function `timer_barrier_':
: undefined reference to `mpi_barrier_'
new_time.o(.text+0x45e): In function `profile_time_':
: undefined reference to `mpi_send_'
new_time.o(.text+0x604): In function `profile_time_':
: undefined reference to `mpi_recv_'
make[1]: *** [sander] Error 1
make[1]: Leaving directory `/home/hep/huilei/AMBER_2/amber8/src/sander'
make: *** [parallel] Error 2

By searching the amber archive, it's said this happens because mpich and the
amber are compiled using different compilers, however mpich2 is compiled
with ifort on my cluster, can anyone suggest why is this happening and how
to solve the problem? Thank you very much.

Kind regards,
Kailee

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