Adendum: My cpin file states at the top:
&CNSTPHE_LIMITS
ntres=66, maxh=5, natchrg=273, ntstates=15
/
So apparently, pmemd.cuda in Amber22 is not reading these limits? That doesn’t make sense to me. Why am I still getting the MAX_TITR_RES overflow error? Should I in fact chang the source code as it instructs?
Best,
Matthew
> On Dec 30, 2023, at 8:09 AM, Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu> wrote:
>
> Dear Amber Community,
>
> I am getting overflow in the MAX_TITR_RES variable when trying to run a CpHMD simulation with pmemd.cuda using Amber22.
>
> I see the following in constantph.F90:
>
> ntres = 50
> ntstates = 200
> natchrg = 1000
> maxh = 4
> MAX_TITR_RES = ntres
>
> If I increase ntres (I only need it to be slightly larger, say 70), should I change the other limits? If so, what are the relationships between these limits I need t respect?
>
> Best,
> Matthew
>
>
>
>
>
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Received on Sat Dec 30 2023 - 05:30:03 PST
