RE: namd27: tclforces activate TI calculation by default

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Wed Aug 12 2009 - 16:16:04 CDT

The variable to turn on TI was uninitialized when alchemy was not on, so
it was probably starting out non-zero in some unpredictable set of cases.
I haven't actually reproduced the problem, but it should be fixed now.
Please test tomorrow after the nightly build and cvs update.

Thanks for reporting this.

-Jim

On Mon, 10 Aug 2009, Brian J. Bennion wrote:

> Hello All
> This same error or a similar one occurs if you request a number of cpus at least as great as 2048.
> TI automagically pops on and dies because there are no other parameters to support is operation.
> I was just using the apoa1 benchmarck compound to test my namd2.7b from cvs July 24th 11:50am.
>
>
> Brian
>
> -----Original Message-----
> From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf Of Cojocaru,Vlad
> Sent: Saturday, August 08, 2009 3:53 PM
> To: George Madalin Giambasu; namd-l_at_ks.uiuc.edu
> Subject: RE: namd-l: namd27: tclforces activate TI calculation by default
>
> Hi George,
>
> I see exactly the same problem .... Don't have a solution yet .. I reported this already ..
>
> If you find a way to deal with it, let me know
>
> Ceau
>
> Vlad
>
> P.S. Toate cele bune :))
>
>
> -----Original Message-----
> From: owner-namd-l_at_ks.uiuc.edu on behalf of George Madalin Giambasu
> Sent: Sat 8/8/2009 11:12 PM
> To: namd-l_at_ks.uiuc.edu
> Subject: namd-l: namd27: tclforces activate TI calculation by default
>
> Hi,
>
> This applies to the latest cvs namd27 version (Aug 7th): when trying to
> use tclforces (eg constraining a bond lentgh) namd activates the TI
> calculation and dies immediately, without any outputed eror . This
> happens for a regular plain NPT MD simulation.
>
> Forcing "alch off" in the input doesn't change anything.
>
> g++
>
> --
> ________________________________________________________________________
> George Madalin Giambasu PhD Student
> University of Minnesota Phone : (612) 625-6317
> Department of Chemistry Fax : (612) 626-7541
> 207 Pleasant St. SE e-mail:
> Minneapolis, MN USA 55455-0431 GeorgeMGiambasu_at_umn.edu
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>
>
>
>
>

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