Thank you, sir, for your reply. I generate my initial cpin file using amber
22. The initial cpin file is like this
&CNSTPHE_LIMITS
ntres=48, maxh=5, natchrg=271, ntstates=15
/
&CNSTPH
Thank you in advance
On Wed, Aug 23, 2023 at 8:23 PM Vinicius Wilian Cruzeiro <
vwcruz.stanford.edu> wrote:
> Hello Dulal,
>
> You are using Amber22 for the simulation, but did you generate the CPIN
> file using AmberTools22? It seems you are using an older CPIN format.
> Regenerating the CPIN file with the newest AmberTools version should solve
> your problem.
>
> I hope this helps,
> Best,
>
> *Vinícius Wilian D. Cruzeiro, PhD*
> Postdoctoral Researcher
> Department of Chemistry
> Stanford University
> Twitter: .vwcruzeiro
>
> On Aug 23, 2023, at 10:27 AM, Dulal Mondal via AMBER <amber.ambermd.org>
> wrote:
>
> Dear Experts,
>
> I am trying to run constant pH remd run in amber 22 in pmemd.cuda.MPI with
> 12 replicas renging from 4.5 to 10.0 with 0.5 pH gap in explicit solvent. I
> found that mdout file, 1st replica is complete like below.
>
> *1st replica input file.*
>
> Master Setup CPU time: 1.84 seconds
> | Master NonSetup CPU time: 29034.57 seconds
> | Master Total CPU time: 29036.41 seconds 8.07 hours
>
> | Master Setup wall time: 11 seconds
> | Master NonSetup wall time: 29033 seconds
> | Master Total wall time: 29044 seconds 8.07 hours.
>
> But for 12th replica in mdout file it does not complete. It shows the
> following message.
> Constant pH pair list overflow. Increase MAX_TITR_RES in constantph.F90;
> recompile.
>
> In in file, I set numexchg=1000 and nstlim=1000.
>
> *The remlog file is like the one below. *
>
> # exchange 999
> 1 17 9.000 9.000 0.7247
> 2 16 9.500 9.500 0.7047
> 3 18 8.000 8.000 0.7167
> 4 22 6.000 6.000 0.3944
> 5 17 8.500 8.500 0.6847
> 6 24 5.500 5.500 0.2903
> 7 16 7.500 7.500 0.6146
> 8 29 4.500 4.500 0.1702
> 9 18 6.500 6.500 0.4525
> 10 16 10.000 10.000 0.0020
> 11 21 7.000 7.000 0.5806
> 12 27 5.000 5.000 0.2062
> # exchange 1000
> 1 17 9.000 8.500 0.7240
> 2 16 9.500 10.000 0.7060
> 3 18 8.000 7.500 0.7160
> 4 22 6.000 5.500 0.3940
> 5 17 8.500 9.000 0.6860
> 6 20 5.500 6.000 0.2920
> 7 16 7.500 8.000 0.6160
> 8 29 4.500 5.000 0.1720
> 9 19 6.500 7.000 0.4540
> 10 16 10.000 9.500 0.0020
> 11 19 7.000 6.500 0.5800
> 12 29 5.000 4.500 0.2060
>
> *So, It is completed. *
>
> Thanking You
> --
> *With regards,*
> *Dulal Mondal,*
> *Research Scholar,*
> *Department of Chemistry,*
> *IIT Kharagpur, Kharagpur 721302.*
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Wed Aug 23 2023 - 08:30:02 PDT
