[molpro-user] MULTI RESTART

Dr Seth OLSEN s.olsen1 at uq.edu.au
Mon Jul 25 12:38:21 BST 2005

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:


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 




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 


----- 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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