Re: [AMBER] 1D-RISM: *.xvv generation error

From: Eugene huh <>
Date: Thu, 14 Feb 2019 19:08:01 +0900

Dear Tyler,

The following error message appears:

ERROR> RXRISM: reached steps limit Maxstep=10000

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.

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Received on Thu Feb 14 2019 - 02:30:01 PST
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