On Thu, Sep 17, 2009, steinbrt.rci.rutgers.edu wrote:
>
> sorry for restating what may be obvious for many on the list, but at least
> I learn something new anytime I build Amber ;-) I think I figured it out
> now (thanks to Dave). This is what I did to compile parallel Amber11 on my
> Fedora11 Pentium 4 machine with the Intel compilers:
>
> get OpenMPI-1.3.3 from the web
>
> Configure it while specifying:
>
> ./configure --prefix=[...] CC=icc CXX=icpc F77=ifort FC=ifort
Why not run the configure_openmpi script in amber11/src? This is what we
want people to do. Note that it specifies compilers, and other flags that
should be used, sets the prefix in a "good" way, and so on, so that the PATH
variable will automatically contain mpicc, etc.
> When I reconfigure the lam-MPI that comes with amber to use the intel
> compilers, I still cant get netcdf parallel configured, with the same
> error as before:
Did you use the configure_lam script in amber11/src? This worked for me
with intel compilers. Again, using the script ensures that the proper flags
are set. [Or, if not, we can fix the script, rather than hope users will
always know which configure options to set....]
> So I guess the conclusion is that you cant have LAM-MPI if you want to
> have netcdf and parallel ptraj, right?
See comment above; but I have not yet been able to get lam + netcdf + pnetcdf
to work on Mac OSX. It does work for me on intel/Linux.
...dac
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Thu Sep 17 2009 - 06:00:03 PDT
