[AMBER] Asterisks in the restart file

From: Cao Yang <muxiachuixue.163.com>
Date: Mon, 8 Oct 2012 20:08:41 +0800 (CST)

Hi all,


I came across a problem with my MD recently. The system is a membrane protein containing about 70,000 atoms and was simulated with AMBER11. The following is the input file of production phase.


production hSGLT2_dpp
 &cntrl
  imin=0,irest=1,ntx=5,
  nstlim=5812000,dt=0.002,
  ntc=2,ntf=2,
  cut=10.0, ntb=2, ntp=2, taup=2.0,
  ntpr=1000, ntwx=1000,
  ntt=3, gamma_ln=2.0,
  temp0=300.0,
 /


When the job went to 38ns, some asterisks appear in the restart file. That leads to the impossibility of restarting the job. Now the only thing I can do is to avoid breaking the calculation. I copied some of the data in the rst file.


 59.7272199************ 137.8027357 -59.5537208************ 138.0484368
 60.4061406************ 138.4130880-156.4547856 88.0830801 142.243969
    
My question is:
Why did this problem arise and how should I fix it?


Many thanks!


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   Cao Yang, Master,
   Department of Medical Chemistry,
   College of Pharmaceutical Sciences,
   Zhejiang University,
   Hangzhou, China
   Email: muxiachuixue.163.com
Ę^ĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘTĘa
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Received on Mon Oct 08 2012 - 05:30:05 PDT
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