AMBER Archive (2006)

Subject: AMBER: generating resp input files with antechamber

From: dhruva chakravorty (dkchaks1_at_yahoo.com)
Date: Thu Oct 05 2006 - 14:53:03 CDT

 Hello,
 
I am constantly getting this error while trying to
generate the input files for a resp calculation for my
molecule. This molecule has 47 atoms . I have included
the gaussian 03 log file (retry_sub.log) to this
mail. The espgen program and the .ac file generating
utility seem to work properly for this molecule.

The program works fine for another molecule (13atoms)
and seems to work fine. I guess there is some issue
with array sizes, and I have been unable to find
this in the code.

I will appreciate if if you could tell me how to fix
this issue,
 
With regards,
 
Dhruv

 Command Used:
>
> antechamber -i retry_sub.log -fi gout -o try.in -fo
resp1 -c resp
>
>
 Error message:
>
> Amber8 Module: resp
>
PGFIO-F-217/formatted read/unit=5/attempt to read past
end of file.
  File name = ANTECHAMBER_RESP1.IN formatted,
sequential access record = 1
  In source file _resp.f, at line number 385
 
  Amber8 Module: resp
 
 PGFIO-F-217/formatted read/unit=5/attempt to read
past end of file.
 File name = ANTECHAMBER_RESP2.IN formatted,
sequential access record = 1
 In source file _resp.f, at line number 385
 Cannot open charge file QOUT , exit

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