PAMoC Tutorials

Tutorial 0: execution of PAMoC without input data.

It sounds crazy to do what is stated in the title of this tutorial, but that's just what most new users do, as soon as they have installed a new program on their computer. So, if you have already got PAMoC installed, it is likely you want to run it sic et simpliciter, with no input data at all, just to see what you get. As a first attempt you could give the command

$    pamoc.exe

where '$' is the shell prompt on the terminal. You will receive the following message on the screen

First of all, you are informed that the current version of PAMoC no longer supports an interactive user interface. For further information on this subject you can consult these two pages of the manual: “History and Release Notes” About this Manual: 4. − History and Release Notes
2012 sees the birth of the Retirement Version (RV) of PAMoC.
(click to display the page in a separate tab).
and “Interactive User Interfaces”Interactive User Interfaces
(click to display the page in a separate tab).
. Secondly, you are suggested how to remedy the problem. But first follow the last piece of advice, press the <Enter> key and enjoy the mess on the screen (all PAMoc output will scroll quickly on the screen and you may have some difficulty reading it). Certainly at this point you are going to launch PAMoC in a more suitable way

$    pamoc.exe < /dev/null > pamoc.out

which redirects the print output to the disk file named pamoc.out, the content of which is reproduced here

pamoc.exe was invoked by barzaghi@barzaghi-desktop Sun 1-Nov-2015 22:15:01 ******************************************************************************* PAMOC RV 2014-03-01 PAMOC Properties of Atoms and Molecules (in Molecular Crystals) from Experimental and Theoretical Charge Densities ******************************************************************************* Data input taken from standard input. End of data from standard input. Options: IPrint 1 Debug F Interface (stop after) F Moments (stop after) F ECryst (stop after) F NoECryst F TopologyOnly F UseTopo2 F Grid F ChkTopo2F F UseSymmetry F Crystal F ChargeNorm F Bohr F NoVariance F DiagVCMatrix F DbgNuMom F DFT F Export DMA F NoMolRec F ScalePop F NoElProp F NoCrystalTop F Include Loose Hydrogen Bonds F READ TOPology from disk file F SAVE TOPology on disk file F QTAIM partitioning F EP/MM F E_Cryst extended Printing F lmx 4 Integration Grid Selection 11 Moment Origin 0 UseDMA 0 CluDim 1 MaxErr 3 Atoms to be integrated (QTAIM) 0 Dimer 0 E_Cryst Model 2 Atomic Repulsion Parameters 5 Atomic Dispersion Parameters 5 Damping Function for Dispersion 4 Modify Density Basis Set 0 EPMM Penetration Threshold J/mol 500 Moment shift procedure (0|1|2|3) 2 Molecular moments printing optns 2213 Radial quadrature rule 31 Standardization of Radial Grid 0 Order of Knowles Grid 3 Order of Handy Grid 2 Definition of covalent radii 0 DMA printing options 10011 Environment Variables: USER barzaghi PWD /home/barzaghi TERM xterm-256color DISPLAY :0 WARNING: the Interface Data File (IDF) is missing. No nuclear centres have been found. PAMoC does not know what to do. SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE DO BE DO BE DO -- SINATRA

A list of the default option values is reported, together with a warning about the absence of any interface data file (IDF) and nuclear centres.

Now you are ready to use PAMoC to solve real problems. Enjoy yourself!