AMBER Archive (2005)

Subject: Re: AMBER: seg fault error in resp

From: Kateryna Miroshnychenko (kateryna_mirosh_at_ire.kharkov.ua)
Date: Thu Oct 27 2005 - 09:14:24 CDT

>> Check carefully, the number of sections in your input,...
>
> If you have any programming skills, you could also try compiling resp
> with the debug flag (-g) set and find where it is coredumping and fix
> the bug.. input may be bad, but ideally the program should tell what
> the problem is rather than trip over itself.

Thanks all for trying help me. Input was OK. I just forgot to increase
also maxmol (besides maxq) in resp.f. The default maxmol was 30 and it was not enough
in my case. After I've increased it to 100, all works fine :))
May be it is worth to add something like following in SUBROUTINE mult_mol:

c trap for too many molecules
         if( nmol .gt. maxmol) then
           write(6,'(t2,a,i3,/,t2,a,i3)')
     . ' ERROR: too many molecules', nmol,
     . ' Maximum allowed: ', maxmol
           call mexit(6, 1)
         endif
  
  Regads,
  Katya

********************************************
 Kateryna Miroshnychenko
post-graduate student
Department of Biological Physics,
Institute of Radiophysics and Electronics,
National Academy of Sciences of Ukraine,
Kharkiv, Ukraine
E-mail:kateryna_mirosh_at_ire.kharkov.ua
********************************************

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