Re: [AMBER] Problem to extending Simulation

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 6 Jul 2016 08:53:00 -0400

On Wed, Jul 6, 2016 at 7:38 AM, ATUL KUMAR <atul44_sit.jnu.ac.in> wrote:

> Dear Amber users,
> I have run a simulation of 30ns with the input file give below
>
> *Constant pressure constant temperature production run*
> * &cntrl*
> * nstlim=15000000, dt=0.002, ntx=5, irest=1, ntpr=1500, ntwr=1500,
> ntwx=1500,ntr=1,*
>
> * temp0=300.0, ntt=3, gamma_ln=1.0,*
>
> * ioutfm = 1, iwrap = 1,*
>
> * ntb=2, ntp=1,*
>
> * ntc=2, ntf=2,*
> *&end*
> *Group input for restrained atoms*
> *20.0*
> *RES 1 46*
> *END*
> *END*
>
> When I am trying to extend the simulation after 30 nano second I am getting
> following error in the end of .out file
>
>
>
> *--------------------------------------------------------------------------------*
> * 4. RESULTS*
>
> *--------------------------------------------------------------------------------*
>
> * ---------------------------------------------------*
> * APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION*
> * using 5000.0 points per unit in tabled values*
> * TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff*
> *| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500*
> *| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960*
> * ---------------------------------------------------*
> *|---------------------------------------------------*
> *| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION*
> *| with 50.0 points per unit in tabled values*
> *| Relative Error Limit not exceeded for r .gt. 2.47*
> *| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION*
> *| with 50.0 points per unit in tabled values*
> *| Relative Error Limit not exceeded for r .gt. 2.89*
> *|---------------------------------------------------*
>

‚ÄčThere is no error here. Was the error maybe printed to the screen or to
the standard error stream (which may have been captured in an "error" file
if you submitted to a queue)? There's not even enough information here to
tell us a problem occurred, let alone how to fix it.

HTH,
Jason

-- 
Jason M. Swails
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Received on Wed Jul 06 2016 - 06:00:08 PDT
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