AMBER Archive (2005)

Subject: RE: AMBER: Restart Problem

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Feb 14 2005 - 14:01:16 CST


Dear Armin,

Do you have irest=1 and ntx=5?

Can you post us your input file and restrt file. It is possible that the
machine crashed while writing the restart file. In which case there is not
much that can be done. More likely, however, is that you input file doesn't
specify that you are doing a restrt with velocities and box info (ntb>0 and
irest=1 and ntx=5).

All the best
Ross

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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of opitz_at_che.udel.edu
> Sent: 14 February 2005 11:13
> To: amber_at_scripps.edu
> Subject: AMBER: Restart Problem
>
> Dear Amber Community,
>
> I am running a simulation in Amber7. Last week the computer running it
> crashed. Upon trying to restart the simulation with the
> *.restrt file I
> get the following error message:
>
> --------------------------------------------------------------
> ------------------
> 1. RESOURCE USE:
> --------------------------------------------------------------
> ------------------
>
> | Flags: MEM_ALLOC MPI
>
> getting new box info from bottom of inpcrd
> | peek_ewald_inpcrd: Box info not found in inpcrd
>
> Why am I getting this message and how can I fix the restrt file to
> continue my simulation. I tried several different approaches,
> but none of
> them worked.
>
> Best Regards,
>
> Armin
>
>
> --------------------------------------------------------------
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