[gmx-users] Energy analysis by mdrun -rerun

[Jinyao Wang]

 hi,gmx-users

 I run a simulation with mdrun -rerun like this:
 mdrun -s rerun.tpr -rerun md.trr -o rerun.trr -e rerun.edr -g rerun.log
 Then I run g_energy -f rerun.edr -o LJ-SR.xvg  
 I observed a strange behavior that the avarge value of LJ-SR in the screen is very different from the value in the LJ-SR.xvg. I would like to know how to produce the difference and which values are correct.

1.The value in the screen :

Last frame read 10000 time 2000.000

Statistics over 1000001 steps [ 0.0000 thru 2000.0001 ps ], 1 data sets

Energy                      Average       RMSD     Fluct.      Drift  Tot-Drift
-------------------------------------------------------------------------------
LJ (SR)                     -10.8964    243.195   242.098  0.03997    79.9401

gcq#37: "They Were So Quiet About It" (Pixies)


2.The value in the LJ-SR.xvg:

 1976.000122  -5333.091309
  1977.000122  -5498.676758
  1978.000122  -5322.309570
  1979.000122  -5375.214355
  1980.000122  -5580.856934
  1981.000122  -5407.598633
  1982.000122  -5369.188477
  1983.000122  -5584.138672
  1984.000122  -5534.824707
  1985.000122  -5361.794922
  1986.000122  -5374.747070
  1987.000122  -5531.766602
  1988.000122  -5464.309082
  1989.000122  -5391.916504
  1990.000122  -5294.478516
  1991.000122  -5369.667969
  1992.000122  -5499.476562
  1993.000122  -5444.689941
  1994.000122  -5333.860352
  1995.000122  -5436.152344
  1996.000122  -5352.176758
  1997.000122  -5397.282227
  1998.000122  -5356.059570
  1999.000122  -5333.074707
  2000.000122  -5425.871582

	

	

　　　　　　　　Jinyao Wang
　　　　　　　　wangjy at ciac.jl.cn
　　　　　　　　　　2009-07-01