Dear Experts,
I get the same type of error in amber24 as well.
At line 233 of file
/home/srabani/Downloads/amber24_src/src/pmemd/src/constantph.F90 (unit =
23, file = '003/cpin.rep.032')
Fortran runtime error: Index 1 out of range for namelist variable stateinf
Error termination. Backtrace:
At line 233 of file
/home/srabani/Downloads/amber24_src/src/pmemd/src/constantph.F90 (unit =
23, file = '007/cpin.rep.032')
Fortran runtime error: Index 1 out of range for namelist variable stating
Thanking you
On Mon, Aug 26, 2024 at 10:46 PM Dulal Mondal <
babunmondal.chem.kgpian.iitkgp.ac.in> wrote:
>
> Dear Experts,
>
> I run constant pH replica exchange in amber19 using pmemd.cuda.MPI. My
> titratable residue is 48 (less than 50). But I get the following error
> message.
> At line 167 of file constantph.F90 (unit = 23, file = '004/cpin.rep.032')
> Fortran runtime error: Index 1 out of range for namelist variable stateinf
>
> In the mdout file I see the following message.
> Implicit solvent radii are H(N)-modified Bondi radii (mbondi2)
> |reading charge increments from file: 009/cpin.rep.032
> I also upload the cpin
> file.
> Thanking you in advance
> *With regards,*
> *Dulal Mondal,*
> *Research Scholar,*
> *Department of Chemistry,*
> *IIT Kharagpur, Kharagpur 721302.*
>
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Mon Aug 26 2024 - 15:00:01 PDT
