Re: [AMBER] unexpected "vlimit exceeded for step" error

From: Ross Walker <>
Date: Tue, 22 Jun 2010 08:34:17 -0700

Hi Cristina,

> For the first 100 steps, everything runs smoothly, however when it
> reaches 121st step, something happens and the systems stops recording
> the coordinates.

This seems very strange. Can you try turning off the restraints and see what
happens. Also did the location of where vlimit error occurred (step number)
change when you switched to printing every step? If so then this suggests
deeper problems. Have run the test cases and verified your AMBER
installation is working correctly?

If you can send me your prmtop, inpcrd and mdin files (by a direct email,
not to the list) I will try running it here and see if I can reproduce the

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | |

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
Received on Tue Jun 22 2010 - 09:00:03 PDT
Custom Search