Hello,
On Tue, Apr 27, 2010 at 2:59 AM, Ying Yang <yingyang2008blue.gmail.com>wrote:
> Dear Amber10 users,
> Greeting.
> I am trying to run mm_pbsa.pl binding_energy.mmpbsa > binding_energy.log
> &
> When it ran to sander_lig.1.out, it stopped.
> And I receive the following error:
>
> At line 459 of file _rdparm.f
> Fortran runtime error: Bad value during integer read
> /sander -O -i sander_lig.in -o sander_lig.1.out -c
> ./snapshot/snapshot_lig.crd.1 -p ../mol.prmtop not successful
>
> After open _rdparm.f, I realise that this line 459 didn't exist....(
> The file is located in src/sander)...
>
On a separate note, the _rdparm.f file you are referring to is not the
proper one for the sander installation. All files with _ prepended to it
are pre-processed files that change based on which pre-processor flags are
passed to it (i.e. -DMPI, -DLES, etc.). Since sander.LES is compiled after
sander, the _rdparm.f corresponds to the _rdparm.f created with the -DLES
flag passed to it. Thus, the line numbers that sander complains about do
not correspond to _rdparm.f created with "cpp -traditional -P -DBINTRAJ
-DLES rdparm.f > _rdparm.f" While this is not the source of your problem,
it is an easy place to get lost and confused.
All the best,
Jason
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Apr 27 2010 - 22:00:05 PDT
