AMBER Archive (2009)

Subject: RE: [AMBER] multisander error

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Jan 12 2009 - 16:51:48 CST

Hi Justine,

> " getting new box info from bottom of inpcrd"
> Is the last line of one of the output files. ?

If that is all the information in the output files, I.e. none of them
produced any more than this then that could suggest that your specification
of NTX in your input file and the value of NTB specifying periodic
boundaries is not consistent with what is in your inpcrd / restart file. Are
these periodic boundary simulations?

Can you run a single simulation outside of the multisander framework? You
may need to tweak your input slightly but you should verify that you can run
a straight MD simulation with the same inputs (as close as you can) to make
sure this is okay before switching to a multisander run where errors can get
lost in obscure places.

All the best
Ross

/\
\/
|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber