[CPMD-list] New User and Fundamental Questions

[Axel Kohlmeyer]

On Tue, 27 Apr 2004 kohsj at ihpc.a-star.edu.sg wrote:

AK> Dear Sir / Madam,
AK> 
AK> I'm a new user with completely no idea on how to begin using this program.  
AK> 
AK> I'm operating under IBM p690 Regatta system (UNIX environment).  I
AK> have performed the "gunzip" and extraction command to expand the files
AK> into my hard-disk.  It gave a main folder "CPMD", a sub-folder
AK> "CPMD-3.7.2" and three sub-folders under "CPMD-3.7.2" namely,
AK> "manual", "PPLIBNEW" and "SOURCE".  I reckon that all the programmable
AK> and usable source codes are in the "SOURCE" folder.

that is correct.

AK> 
AK> I have read the program manual (dated: July 26, 2003) given under
AK> folder "manual", but still do not have any idea on how to proceed.  

you since you only have the source code (you need an executable adapted
to your specific (parallel) platform anyways), you first have to compile
cpmd for your platform.

AK> Do I begin with installation (as described on page 5)?  If so, how
AK> should I do it?  What command must I input on my UNIX screen in order
AK> to perform the installation?  I have no idea what does the "Running

as the manual explains. you have to run Configure to create a makefile,
adapt the makefile to your local installation and then compile the
executable from it. if you have problems with that, you may want to
contact your local technical staff for help.

AK> CPMD" section (page 6) described, and the files, input files, commands
AK> like "&CPMD...  &END" etc. etc., how to use them and what purpose they
AK> serve?  What are the information that I need to have in order to run
AK> this program?

there are some test examples on the cpmd.org website.
<http://pciwww.unizh.ch/pci/hutter/information/information.html>
also has some example inputs and handouts from a cecam tutorial
on CPMD. 

AK> 
AK> It would be of great help if you could guide me through to a
AK> step-by-step initialization of the usage of this program... really
AK> require the program's "101s".  Of course, it is definitely useful if
AK> there exist a simple example for me to follow through such that it
AK> allows me to have a general picture on the program's operating
AK> procedure, capability, inputs and outputs.

a step-by-step tutorial does not exist yet. i have put an 
english translation of one of our local cpmd exercises for 
undergraduates on my homepage. that examples assumes, however, 
that you are a bit familiar with classical MD and running
programs on a unix machine.


regards,
	axel kohlmeyer.

AK> Thank you very much for your patience kind attention.  I look forward
AK> to your replies.
AK> 
AK> 
AK> Best Regards,
AK> Adrian Koh.
AK> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================