- Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

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
*

*>
*

*> _______________________________________________
*

*> AMBER mailing list
*

*> AMBER.ambermd.org
*

*> http://lists.ambermd.org/mailman/listinfo/amber
*

*>
*

_______________________________________________

AMBER mailing list

AMBER.ambermd.org

http://lists.ambermd.org/mailman/listinfo/amber

Received on Sun Oct 23 2016 - 16:00:02 PDT

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:

_______________________________________________

AMBER mailing list

AMBER.ambermd.org

http://lists.ambermd.org/mailman/listinfo/amber

Received on Sun Oct 23 2016 - 16:00:02 PDT

Custom Search