[CPMD-list] PC-PGI-QMMM-MPI compile problem

[Axel Kohlmeyer]

On Tue, 18 Feb 2003 03:30:32 -0800 (PST)  Weiqiao Deng wrote:

> Dear CPMD folks,

hello!

> 
> When I compiled cpmd by choosing pc-pgi-qmmm-mpi option, the compile can't

you cannot use -qmmm. the QMMM implementation in the currently released 
cpmd versions is incomplete. you can still build parallel cpmd executables,
though.

> go through. The error message says that some files are missed. I found
> that in current package there aren't those files such as mpif.h. Anyone

in order to build an (MPI-)parallel version of cpmd, you need an MPI
library installed. If you have that, then you probably only need to
tweak the FFLAGS and/or LFLAGS variables in the Makefile header to
match your installation.

If you don't already have an mpi library on your system you
can install a user-level MPI-library like LAM/MPI (-> http://www.lam-mpi.org)
or MPICH (-> http://www-unix.mcs.anl.gov/mpi/mpich/).
mpif.h is part of these libraries.


cheers,
	axel.

> can give some suggestion how to compile parrallel execute on PC-PGI
> machines? Thanks a lot.
> 
> Regards,
> 
> Weiqiao Deng
> 
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--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.