Hi Scott and Ross,
I have checked the PIMD tests and everything is fine. The differences
between the current and old results are due to a slightly different
value of the Boltzmann constant in constants.f. In the previous
versions KB was set to 8.31441d-3 / 4.184d0 while now
KB = ( BOLTZMANN * AVOGADRO) / JPKC.
The changes related to nscm do not affect PIMD.
So, I think we can keep the current tests as they are.
Thanks,
Francesco
On Aug 17, 2009, at 3:17 PM, Ross Walker wrote:
> Hi Scott,
>
> Modified Files:
> spcfw_pimd.out.save
> Log Message:
> Updated for this change; output from glenn with ifort:
> date: 2009/07/08 23:37:26;
> RCW: Set nscm=0 instead of just arbitrarily setting it to 9999999.
> Linux opt-login02.osc.edu 2.6.18-128.1.1.el5 #1 SMP Mon Jan 26
> 13:58:24 EST
> 2009 x86_64 x86_64 x86_64 GNU/Linux
> Intel(R) Fortran Compiler for applications running on Intel(R) 64,
> Version
> 10.0 Build 20070426 Package ID: l_fc_p_10.0.023
>
> You updated the PIMD tests for the changes I made to nscm. The
> reason I
> never updated these is because all the test cases were failing for
> me with
> errors that were beyond what I would consider acceptable. Generally
> in the
> last few digits of the initial kinetic energy leading to a
> divergence in
> results. Francesco was going to look into this.
>
> Did the test cases all pass for you with here with the exception of
> the
> printing of nscm?
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery,
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Received on Wed Sep 02 2009 - 23:05:48 PDT
