[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
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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