AMBER Archive (2005)

Subject: RE: AMBER: Error: vlimit exceeded for step

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Jun 06 2005 - 12:19:04 CDT

Dear Hwankyu,

> vlimit exceeded for step 93807 ; vmax =
> 23.91630977621595
> vlimit exceeded for step 93808 ; vmax =
> 40.75498760131579
>
> Coordinate resetting cannot be accomplished,
> deviation is too large
> iter_cnt, my_bond_idx, i and j are : 3 1 5140 5139

It is strange that you see this error after 580ps. Although your system may
have been unstable for a while before this and eventually blows up. Your
temperature in the output you give looks good as well. I take it all the
amber8 test cases pass on your machine.

Can you zoom in around the time when things go wrong? I.e. Run from say 450
-> 580ps with ntwx=1 so that you can carefully watch things in vmd. Then you
can see where it starts to blow up from. This might make the problem easier
to identify.

I am sorry I can't help much more than that.

All the best
Ross

/\
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|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk/ | PGP Key available on request |

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