RE: AMBER: Error: vlimit exceeded for step

From: Ross Walker <>
Date: Mon, 6 Jun 2005 10:19:04 -0700

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

|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- |
| | 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.

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Mon Jun 06 2005 - 18:53:00 PDT
Custom Search