CCL: geetin error with configuration file
- From: "ashok kumar dhaka" <ashok.ashokaraj.kumar8 ~
gmail.com>
- Subject: CCL: geetin error with configuration file
- Date: Thu, 2 Feb 2012 05:03:07 -0500
Sent to CCL by: "ashok kumar dhaka"
[ashok.ashokaraj.kumar8.:.gmail.com]
Hello
you are heating the protein too fast!! Did you add the tcl libraries to
your namd installation?
What does your config file look like? Then I can tell you if there is
something wrong with your config.
I will bet that you have an unkown
command error in your log file just above the errors you list below.
Brian
On Fri, 14 Nov 2003, xiongying99 wrote:
> Dear sir,
> I have another question. When I run a minimization, the program stopped
> abnormally:
> REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN.
> TCL: Running for 100 steps
> ERROR: Constraint failure in RATTLE algorithm for atom 1551!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Constraint failure in RATTLE algorithm for atom 1193!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Constraint failure in RATTLE algorithm for atom 2102!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Constraint failure in RATTLE algorithm for atom 3254!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Constraint failure in RATTLE algorithm for atom 3120!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Constraint failure in RATTLE algorithm for atom 3575!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Constraint failure in RATTLE algorithm for atom 4624!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Constraint failure in RATTLE algorithm for atom 3069!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Exiting prematurely.
> ==========================================
> WallClock: 25.321195 CPUTime: 25.270000 Memory: 16074 kB
> Program finished.
>
>