AMBER Archive (2008)

Subject: RE: AMBER: error when read inpcrd

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue May 27 2008 - 15:50:23 CDT

Hi Wang,

What did your input file look like? In particular the value of NTX? Also is
this an inpcrd file (from leap) or is this a restart? If so how did you
create that file?

All the best
Ross

> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
> Of WANG,YING
> Sent: Tuesday, May 27, 2008 1:32 PM
> To: amber_at_scripps.edu
> Subject: AMBER: error when read inpcrd
>
> Hi, ambers,
>
> I meet a problem when i use amber 9 to do the minimisation. the
> mdout file give me the error message is as below:
>
> --------------------------------------------------------------------------
> ------
> 1. RESOURCE USE:
> --------------------------------------------------------------------------
> ------
>
> | Flags: MPI
> getting new box info from bottom of inpcrd
> | INFO: Old style inpcrd file read
>
> peek_ewald_inpcrd: SHOULD NOT BE HERE
>
>
> then the simulation was killed. I check the inpcrd file the box
> information on the bottom indeed. could anybody tell me why?
> Thanks a lot!!
>
>
>
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