[molpro-user] Installing Parallel Molpro w/OpenMPI

[Andy May]

Alan,

Use -batch configure option to avoid being asked these questions; the 
defaults are fine in most cases.

The -i8 option is default on 64-bit systems, there is no need to give 
that option unless you're compiling on a 32-bit OS.

Molpro needs boost, but it should automatically download and build this 
during the configure process.

Best wishes,

Andy


On 21/02/14 15:32, Alan Chien wrote:
> Hello all,
>
> I'm installing parallel version of Molpro, but am a little unsure of
> myself...
>
>  From what I understand, you can install Molpro with *_either_*
> GlobalArrays or an MPI implementation. Seeing as how my cluster already
> has  OpenMPI 1.4.3 bundled with the Intel compilers, I'm opting to
> install with that library. So the corresponding ./configure command is
> as below…
>
> ./configure -i8 -icc -ifort -mpp -mppbase
> /usr/mpi/intel/openmpi-1.4.3/include
>
> And then it asks for user input…
>
>         Enter max number of atoms [200] :
>
>         200
>
>         Enter max number of valence orbitals [300] :
>
>         500
>
>         Enter max number of basis functions [4095] :
>
>         10000
>
>         Enter max number of states per symmmetry [20] :
>
>         30
>
>         Enter max number of state symmetries [16] :
>
>         20
>
>         Enter max number of records [512] :
>
>         512
>
>         Enter max number of primitives = maxbfn x [2] :
>
>
> Which I understood until  the prompt for max number of primitives (what
> is maxbfn?). I assume the brackets were default values. I really wasn't
> sure what numbers to put in, but was just trying to finish out the
> ./config script.
>
> I'm used to ./config scripts being pretty much automatic, so this is
> somewhat disconcerting.
>
> Basically: Should I just accept the default values for the prompts? If
> so, what is the max # primitives default (I've discovered that just
> pressing enter keeps the script going, so I assume pressing enter keeps
> the default value)?
>
> Any clarification appreciated,
> Alan Chien
>
> Bonus Questions:
>
> If I do ./configure without -i8 (did once on accident). It starts
> building "boost 1_55_0"… what exactly is that? Internet says they are
> C++ libraries, but I've been running C++ programs for a while, linking
> to various libraries (math.h, stdio.h, iostream, etc). Are they
> specialized C++ libraries for Molpro's use?
>
> Any particular reason to use Global Arrays over MPI implementations?
>
>
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