[molpro-user] MULTI RESTART

David Ambrosek ambrosek at chemie.fu-berlin.de
Mon Jul 25 13:59:43 BST 2005

Hello again,

You are right, it would be easier to just set START as follows:


for example. This was also tried but doesnt work if you send in your 
second job. You see I have no problem using start if it is within the same 
job. But the moment my job ends and I need/want to start from specific 
orbitals then it just doesnt seem to work. So I want to verify that you 
use START even for resent jobs?

I am just wanting to get my gs wavefunction for my system. If the orbitals 
are good, then I want to increase to more states. After I have these 
states then I would like to run caspt2 on them etc. So it is always 
building on the step before, but if I can not save these orbitals properly 
and then 
recall them properly, then it is just a lot of wasted time!

Can you expand on this topic,
thanks again,

On Mon, 25 Jul 2005, Dr Seth OLSEN wrote:

> 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
> ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> 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
> ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
> ----- 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
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> ~~~

More information about the Molpro-user mailing list