[gmx-users] error while running Energy minimisatio mdrun

wei-xin xu xwxnju at gmail.com
Wed Apr 26 16:35:02 CEST 2006

I could only tell you the same problem met by myself.

First, it happened as you described.
I checked everyting concerned. But nothing seemd abnormal .

At last, I changed the node of cluster on which i performed EM.
Then, you know, it works well.

I guess that maybe it also relates to the compiler on the node. :)

2006/4/14, santosh naik <btsanty at gmail.com>:
> Hi
> today  also i faced the same problem while running energy minimisation
> the error is
> Reading file 6/out6.tpr, VERSION 3.3 (single precision)
> Steepest Descents:
>   Tolerance (Fmax)   =  1.00000e+03
>   Number of steps    =          500
> Stepsize too small, or no change in energy.
> Converged to machine precision,
> but not to the requested precision Fmax < 1000
> Double precision normally gives you higher accuracy.
> You might need to increase your constraint accuracy, or turn
> off constraints alltogether (set constraints = none in mdp file)
> writing lowest energy coordinates.
> Steepest Descents converged to machine precision in 40 steps,
> but did not reach the requested Fmax < 1000.
> Potential Energy  = -7.5853375e+06
> Maximum force     =  1.5037954e+03 on atom 13171
> Norm of force     =  3.1627979e+04
> how can i overcome this problem.Can anyone help me
> Thanking you
> Santosh Naik
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