[gmx-users] Constraint Error
jair at iq.ufrj.br
Fri Nov 5 13:23:24 CET 2004
On Friday 05 November 2004 05:33, Pawan wrote:
> Hi Jair,
> I do run the energy minimization before position restrainted. By changing
> the tolerance and nsteps parameter does not helps me. Because in my case
> enregy is converging due to machine precesion.. Is there any way from
> which i can set the option that the energy is converged only due to
> spcecified option in md file and not due to the machine precesion ?.
I think this is not an error. Try start a MD simulation from that point. In my
system it works fine.
Have a look in the end of my log file of the minimization step:
Steepest Descents converged to machine precision in 36 steps,
but did not reach the requested Fmax < 1000.
Potential Energy = -7.5158275e+05
Maximum force = 1.8681875e+03 on atom 1
Norm of force = 2.1719547e+05
No MEGA Flopsen this time
Detailed load balancing info in percentage of average
Type NODE: 0 1 2 3 Scaling
Finished mdrun on node 0 Fri Sep 24 12:08:35 2004
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