[AMBER] Can't restart a RXSGLD run (possible bug)

From: Charo del Genio <the.paraw.gmail.com>
Date: Sun, 31 Jan 2021 10:13:41 +0000

Dear all,
        continuing the adventures in carrying out a RXSGLD, I'm having difficulties restarting the run. Specifically, when trying to restart the simulation, it dies at the very beginning, and the output
files contain the message

  ================================
  No guiding effect on the first replica!
    tempsg, sgft=: 1.0000000000000000 1.0000000000000000
  ================================

Needless to say, in the mdin files, tempsg and sgft for each replica are unchanged from the first run. I have tried to figure out the origin of the problem, but I have thus far failed.
Does anyone have any idea of why I am getting into this problem?


Cheers,

Charo




-- 
Dr. Charo I. del Genio
Senior Lecturer in Statistical Physics
Applied Mathematics Research Centre (AMRC)
Design Hub
Coventry University Technology Park
Coventry CV1 5FB
UK
https://charodelgenio.weebly.com
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jan 31 2021 - 02:30:02 PST
Custom Search