AMBER Archive (2005)

Subject: Re: AMBER: seg fault error in resp

From: FyD (fyd_at_u-picardie.fr)
Date: Wed Oct 26 2005 - 09:06:40 CDT

Quoting Kateryna Miroshnychenko <kateryna_mirosh_at_ire.kharkov.ua>:

> I've got the following error message in resp after I'd recompiled it
> with maxq increased from 500 to 2000:
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> resp 0804D750 Unknown Unknown Unknown
> resp 0804A210 Unknown Unknown Unknown
> resp 0805A7AC Unknown Unknown Unknown
> resp 42015574 Unknown Unknown Unknown
> resp 08049F61 Unknown Unknown Unknown
>

You changed the RESP source code (resp.f) to increase the number of molecules in
the fit. Right ?

I would 1st test RESP using the two aliases:
alias resp1 'resp -O -i input1 -e espot -o output1 -p punch1 -q qout -t qout1 -w
qwts -s esout'
alias resp2 'resp -O -i input2 -e espot -o output2 -p punch2 -q qout1 -t qout2
-w qwts -s esout'

using simple RESP inputs involving a single molecule, conformation & orientation
i.e. with nmol=1 and a single MEP in the espot file...
Do you get also this error message with those very simple inputs ?

Regards, Francois

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