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.*
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Received on Wed Aug 23 2023 - 08:00:02 PDT
