The format of your input file looks good to me. Do you have a blank line
at the end? The RESP program requires a blank line at the very end of the
input files.
If you continue to have trouble, send me a note. I've got a Perl script
that I use that handles all of the formatting details for me (or at least
the formatting issues that I have encountered) and I'd be happy to share
that with you.
You might also try running the resp test program. You can do this by
running "make test.resp" within the $AMBERHOME/AmberTools/test/ directory
to make sure that the program is working OK.
Cheers,
Brent
On Sun, Apr 3, 2016 at 3:17 AM, yhzahsc <yhzahsc.163.com> wrote:
> Dear all,
> I have a problem in building a small molecule(du).When I try to run the
> first stage of RESP fit ,it did not produce any files
> and said:
>
>
> At line 403 of file resp.F (unit = 5, file = 'du_resp.in')
> Fortran runtime error: Bad value during integer read
>
>
> My command is:
>
>
> resp -O -i du_resp.in -o du_resp.out -p du_resp.pch -t du_resp.chg -q
> du_resp.qin -e du_b31yp_energy.esp
>
>
> My du_resp.in is:
>
>
> du RESP run #1
> &cntrl
> ihfree=1,
> qwt=0.0005,
> iqopt=2
> /
> 1.0
> link
> -2 42
> 15 0
> 8 0
> 8 0
> 8 0
> 7 0
> 6 0
> 1 0
> 6 0
> 1 0
> 6 0
> 8 0
> 7 0
> 1 0
> 6 0
> 8 0
> 8 0
> 8 0
> 15 -1
> 8 -1
> 8 -1
> 8 -1
> 6 0
> 1 0
> 6 0
> 1 0
> 6 0
> 1 0
> 6 0
> 1 0
> 1 0
> 6 0
> 1 0
> 1 0
> 6 0
> 1 0
> 1 0
> 1 0
> 8 -1
> 6 0
> 1 0
> 1 0
> 1 0
> 8 -0.69210
> 1 18 1 19 1 20 1 21 1 34 1 35 1 36
> 1 37
> 5 -0.30790
> 1 38 1 39 1 40 1 41 1 42
>
>
> Please give me some advice. (What happened and how to solve the problem?)
> Thank you.
>
>
> Best regards,
> yhz
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
_______________________________________________
Brent P. Krueger.....................phone: 616 395 7629
Professor.................................fax: 616 395 7118
Hope College..........................Schaap Hall 2120
Department of Chemistry
Holland, MI 49423
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Received on Sun Apr 03 2016 - 07:00:06 PDT
