[molpro-user] CI restart problem
gabrielnfreitas at gmail.com
Tue Sep 16 23:41:56 BST 2014
I tried again with the pre-compiled mpp code (patchlevel 12). Now the job
doesn't crash, but the second CI seems to start from scratch, that it, the
number/time/energies of iterations are the same as the first CI (I expected
it to converge in a single iteration, since the CI guess vector is already
converged). It happens in the closed and open-shell cases.
Am I missing something?
2014-09-16 6:50 GMT-03:00 Andy May <MayAJ1 at cardiff.ac.uk>:
> I tried locally and your input ran fine with latest 2012. I suspect this
> is the same issue that I've just written to Jacek about; if so please
> update your Molpro install.
> Best wishes,
> On 07/09/14 17:06, Gabriel Freitas wrote:
>> Dear Molpro users/developers,
>> I'm trying to use a converged CI wavefunction (more specifically, the ci
>> vectors) as a guess for another CI calculation.
>> Even working with a closed-shell, very small system in a same geometry,
>> the program crashes asking for an impossibly large amount of memory.
>> One example below. The same output is given even if I change same
>> options in mrci saving/starting.
>> I appreciate very much any help.
>> R1=1.34344609 ang,
>> (after converging first ci)
>> / Wavefunction saved on 5400.1
>> Internal configurations saved on 5401.1/
>> (second CI, after some lines)
>> / Number of p-space configurations: 1
>> Overlap between present and previous reference vectors
>> 1 1.0000000
>> insufficient memory available - require 112652603903961664 have
>> the request was for real words/
>> Molpro-user mailing list
>> Molpro-user at molpro.net
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