On Sun, Jan 25, 2009, musa ?zboyac? wrote:
>
> At line 657 of file _mdread.f (Unit 5 "pbsa.in")
> Traceback: not available, compile with -ftrace=frame or -ftrace=full
> Fortran runtime error: In line 1 of namelist cntrl:
> Namelist variable 'cutcap' not found
> cutcap
Indeed, the mm_pbsa_createinput.pm module seems to be making a pbsa.in
file that has cutcap, [xyz]cap in the &cntrl namelist. But none of
these variables are in the pbsa code itself (in either Amber8 or Amber
10). If there is a developer who has time to look at this, that would
be great.
[The presence of cutcap,etc in the &cntrl namelist dates from CVS update
9.1 to mm_pbsa_createinput.pm, by Holger; since these variables really
come from the prmtop file, they can probably just be removed from the
namelist.]
In general MM-PBSA tries to automate lots of calculations, and doesn't
really do a through job of error-checking, (or prints confusing error
messages when it does find an error). Its original author is no longer
able to update it, and few Amber developers are using this facility.
So, if you have problems, take Cenk's advice and run each step by hand
(say for a single snapshot), and look for the errors.
...dac
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Received on Mon Jan 26 2009 - 01:10:37 PST
