On Thu, Dec 29, 2011 at 08:38:53AM +0800, colvin wrote:
> I am getting two different errors for two different systems,
> after executing the chamber command (exactly the same command from
> amber manual), using the input from CHARMM-GUI.
>
> The first error was:
> At line 388 of file _psfprm.f
> Fortran runtime error: Bad value during floating point read
>
> and the second error was:
> XTented file format is being used
> At line 2690 of file _psfprm.f (unit = 20, file = 'step5_assembly.psf')
> Fortran runtime error: Bad value during integer read
>
>
> I understand that the second error was due to the psf file
> format (according to previous post in amber archive), but i'm using the
> file from CHARMM-GUI and not the xplor psf.
>
> I have no idea what is going wrong here, any help or suggestions are
> welcome.
As a general point, those error messages indicate that the input being
read did not conform to expectations. So there are several obvious
things to try: read the documentation; compare your inputs to
any tests, examples, or tutorials; and examine the lines in the files
listed in the error messages - this will give definitive information
on what was expected - then again compare to your actual inputs.
scott
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Received on Wed Dec 28 2011 - 19:30:02 PST
