# Re: [AMBER] problem equilibrating the structure

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Sun, 23 Oct 2016 18:30:22 -0400

I don't see any error, did you include it?

On Oct 23, 2016 4:43 PM, "giulia palermo" <giulia.palermo83.gmail.com>
wrote:

> Dear all,
>
> I am equilibrating a huge system (>300,000 atoms) performing first
> geometry optimization (2 step) and subsequent circles of NVT & NPT
> runs with harmonic restrains on a specific set of atoms.
>
> Unfortunately, when mooving in NVT from the optimization, the
> simulation crashes with the following error.
> As you see, the energetics are pretty big!!!
>
> Do you have some insigths?
>
> thank you very much
>
> Giulia
>
>
> 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 = 0.8314E-11 at 2.736960
> ---------------------------------------------------
> |---------------------------------------------------
> | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
> | with 50.0 points per unit in tabled values
> | Relative Error Limit not exceeded for r .gt. 2.33
> | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
> | with 50.0 points per unit in tabled values
> | Relative Error Limit not exceeded for r .gt. 2.80
> |---------------------------------------------------
>
> NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 14.80 PRESS =
> 0.0
> Etot = -1319606.4877 EKtot = 8449.2471 EPtot =
> -1328055.7347
> BOND = 707.2622 ANGLE = 3082.4391 DIHED =
> 9119.4148
> 1-4 NB = 3134.1167 1-4 EEL = -73928.7208 VDWAALS =
> 182131.8203
> EELEC = -1452302.0670 EHBOND = 0.0000 RESTRAINT =
> 0.0000
>
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Received on Sun Oct 23 2016 - 16:00:02 PDT
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