RE: Error with External Electric Filed module

From: Devendra (ddubey_at_nd.edu)
Date: Wed Oct 15 2008 - 12:29:56 CDT

Hi Ramya,

 

Thanks so much for your suggestion. It works now. I was actually trying to
do something as described in the following link

 

http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/4325.html

 

I wonder how it's possible if one has to have run & minimization commands
after the efield specifications..

 

-Dev

 

  _____

From: Ramya Gamini [mailto:ramyabhargavi_at_gmail.com]
Sent: Tuesday, October 14, 2008 6:09 PM
To: ddubey_at_nd.edu
Cc: namd-l_at_ks.uiuc.edu
Subject: Re: namd-l: Error with External Electric Filed module

 

 

Hi !
Applying external electric field will refer to the following lines of your
configuration file..
eFieldOn yes
eField 0 0 0.001
Accordingly to your set up, a field of 0.001 (in units Kcal/mol/A/e ) is
applied on the system along the z axis.
And, there should be only one run statement (referring to time-steps) at the
end.

Hope this helps.

Ramya

 

On Tue, Oct 14, 2008 at 10:39 AM, Devendra <ddubey_at_nd.edu> wrote:

Hi everyone,

 

I tried to simulate my system using the "external electric field" feature
with the following 4 lines

in my CONF file.

 

 

run 5000

eFieldOn yes

eField 0 0 0.001

run 20000

 

 

The simulations stops after 5000 steps with the following error message in
the log file.

    

 

TCL: Setting parameter eFieldOn to yes

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

FATAL ERROR: Setting parameter eFieldOn from script failed!

 

Stack Traceback:

  [0] _ZN13SimParameters9scriptSetEPKcS1_+0x48f [0x82ce767]

  [1] _ZN4Node11scriptParamEP14ScriptParamMsg+0x24 [0x827de80]

  [2] _ZN12CkIndex_Node32_call_scriptParam_ScriptParamMsgEPvP4Node+0x11
[0x827de55]

  [3] CkDeliverMessageFree+0x29 [0x8322f7d]

  [4] _Z15_processHandlerPvP11CkCoreState+0x417 [0x83225bf]

  [5] CmiHandleMessage+0x1d [0x837c885]

  [6] _ZN7BackEnd4initEiPPc+0x295 [0x80e2f89]

  [7] main+0x30 [0x80deff4]

  [8] __libc_start_main+0xd3 [0x994de3]

  [9] _ZStlsISt11char_traitsIcEERSt13basic_ostreamIcT_ES5_c+0x59
[0x80dba71]

 

 

Does anyone have any clue about this?

 

Thanks for your time,

 

- Devendra

 

 

--
Devendra Dubey
Graduate Assistant
Multiphysics Labs
Aerospace & Mechanical Engineering
University of Notre Dame, Notre Dame-Indiana, 46556
 
 

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