Hi Eugene,
Your calculation failed to converge. The Amber manual has a short section with suggestions in cases likes these. Please see section 7.3.1 (page 103) for some recommendations.
However, there is no guarantee that your solution will converge. You have a fairly high ion concentration (2 M NaOH), which can be difficult, especially with higher order closures like PSE3. Your water concentration is also that of bulk water, which is not the case for solutions with dissolved ions.
Hope this helps,
Tyler
> On Feb 14, 2019, at 2:08 AM, Eugene huh <eugeneh55.gmail.com> wrote:
>
> Dear Tyler,
>
> The following error message appears:
>
> ERROR> RXRISM: reached steps limit Maxstep=10000
> 1
>
> I checked a out file, the following message appears:
>
> step=9982 Res= 1.4814439058263400E+02 MDIIS= 1
> step=9983 Res= 1.9853186951770765E-01 MDIIS= 2
> step=9984 Res= 2.4426322457552452E-01 MDIIS= 3
> step=9985 Res= 9.6110056998110760E-01 MDIIS= 4
> step=9986 Res= 1.4814439058263400E+02 MDIIS= 1
> step=9987 Res= 1.9853186951770765E-01 MDIIS= 2
> step=9988 Res= 2.4426322457552452E-01 MDIIS= 3
> step=9989 Res= 9.6110056998110760E-01 MDIIS= 4
> step=9990 Res= 1.4814439058263400E+02 MDIIS= 1
> step=9991 Res= 1.9853186951770765E-01 MDIIS= 2
> step=9992 Res= 2.4426322457552452E-01 MDIIS= 3
> step=9993 Res= 9.6110056998110760E-01 MDIIS= 4
> step=9994 Res= 1.4814439058263400E+02 MDIIS= 1
> step=9995 Res= 1.9853186951770765E-01 MDIIS= 2
> step=9996 Res= 2.4426322457552452E-01 MDIIS= 3
> step=9997 Res= 9.6110056998110760E-01 MDIIS= 4
> step=9998 Res= 1.4814439058263400E+02 MDIIS= 1
> step=9999 Res= 1.9853186951770765E-01 MDIIS= 2
> step=**** Res= 2.4426322457552452E-01 MDIIS= 3
>
> I think it failed to converge... it is right?
> How do I fix a input condition?
>
> Thanks and Regards.
> Eugene
> ᐧ
> _______________________________________________
> 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 Thu Feb 14 2019 - 09:00:02 PST
