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 - 06:30:02 PDT
