[molpro-user] MULTI RESTART

[Dr Seth OLSEN]

Hi David,

If I read your technique correctly, your problem is that you need to 
refer to the VALUE of reforb, not the string 'reforb'.  This is done 
as in bash, etc. by using a dollar sign in front of the variable 
name.  In your case, the input in your second job might work better if 
you use:

start,$reforb

This might work.  I usually just put the record in w/o using the 
intermediate variable, though, so I can't guarantee it from firsthand 
experience.

Cheers,

Seth

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Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

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----- Original Message -----
From: David Ambrosek <ambrosek at chemie.fu-berlin.de>
Date: Monday, July 25, 2005 8:10 pm
Subject: [molpro-user] MULTI RESTART
> Perhaps a very naive question. I have run a MULTI job on a very 
> large 
> molecule and after 10 iterations he has NOT converged...but is 
> close! Now 
> I want to restart the multi program at the point where he left off 
> and I 
> do not know how to do this. Of course I have consulted the manual 
> and it 
> led me to try a few things, that unfortunately did not work.
> 
> Let me shortly summarize:
> 
> 1) Using the restart command:
> 
> By using the restart command, which according to the manual is 
> redundant, 
> molpro should start from the most recent data files. Unfortunately 
> when 
> multi starts he automatically starts from orbitals that are 
> generated from
> atomic densities instead of using the orbitals that he just 
> calculated.
> 2) Using a variable like reforb
> 
> 1st job:	reforb=2140.2
> 
> 2nd job:  	start,reforb
> 
> Still as in case one multi starts from atomic densities instead of 
> the 
> orbitals I assign!
> 
> 3) Within the same script:
> 
> In the same script I can control how many iterations are done in 
> multi and 
> then I can restart multi directly after giving also a new number 
> of 
> iterations and he does this successfully.
> 
> Question: I do not know in advance if all the jobs are going to 
> run to 
> convergence. If they do not, how do I restart the multi job 
> without having 
> to start from point zero?
> 
> Thanks in advance for any help,
> David
> 
> 
> 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~
> David Ambrosek                                      
> ambrosek at chemie.fu-berlin.de
> Freie Universitaet Berlin                      Tel: (++)49 (+)30 
> 838 53348
> Institut fuer Chemie                                               
> Room 35.21
> Takustr. 3
> D-14195 Berlin
> 
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>