RE: namd27: tclforces activate TI calculation by default

From: Brian J. Bennion (Bennion1_at_llnl.gov)
Date: Mon Aug 10 2009 - 10:36:01 CDT

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++

--
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George Madalin Giambasu                        PhD Student
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