[molpro-user] Installing Parallel Molpro w/OpenMPI

Alan Chien alandc at umich.edu
Fri Feb 21 15:32:22 GMT 2014

Hello all,

I'm installing parallel version of Molpro, but am a little unsure of

>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

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

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

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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