On Thu, Apr 11, 2013 at 6:19 AM, Marc van der Kamp <marcvanderkamp.gmail.com
> wrote:
> Dear all,
>
> I tried to compile AMBER12 in parallel, by first configuring:
> ./configure -mpi gnu
>
> And then compiling with 'make install'.
> After MMPBSA.py.MPI is compiled successfully, I get the following errors
> (to do with coupling to Terachem as external QM code it seems):
>
> qm2_extern_tc_module.o: In function
> `__qm2_extern_tc_module_MOD_connect_to_terachem':
> qm2_extern_tc_module.F90:(.text+0x4a53): undefined reference to
> `mpi_lookup_name_'
> qm2_extern_tc_module.F90:(.text+0x4dba): undefined reference to
> `mpi_comm_connect_'
> collect2: ld returned 1 exit status
>
This indicates that the MPI you're using does not support the MPI-2
standard used by the QM/MM terachem interface. You can just look for
"MPI_COMM_CONNECT" and "MPI_COMM_LOOKUP" and comment-out those two calls
(this will of course kill the terachem-amber MPI interface).
Another way, of course, is to simply use an MPI that does support MPI-2
(this is probably the preferred way, especially if you plan on using
pmemd.cuda.MPI, which also requires MPI-2 features).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Apr 11 2013 - 07:30:02 PDT
