Hi,
The 4.0 pdf manual (unfortunately currently only available from the ftp site)
will tell you that in 4.0 you need to give V and F=-V' instead of V and V'' as
in version 3.
It is good that I put in a check for the numerical derivative of V,
so the user is warned that the tables might be incorrect.
Berk
Date: Thu, 30 Oct 2008 14:35:31 +0000
From: [EMAIL PROTECTED]
To: [email protected]
Subject: [gmx-users] tables.xvg warning - error
Hello,
In previous versions I do not get that error. My potential uses tables for non
bonded intermolecular interactions. In gromacs-4.0 I get the following:
WARNING: For the 1131 non-zero entries for table 1 in table_CGAC_CGCNZ.xvg the
forces deviate on average 222% from minus the
numerical derivative of the potential
and in the end:
NOTE: Turning on dynamic load balancing
Step 8:
The charge group starting at atom 930 moved than the distance allowed by the
domain decomposition (0.932308) in direction X
distance out of cell -34873385.214308
Old coordinates: 2.590 3.591 2.789
New coordinates: -34873382.919 0.319 1.806
Old cell boundaries in direction X: 2.298 3.455
New cell
boundaries in direction X: 2.295 3.454
-------------------------------------------------------
Program mdrun, VERSION 4.0
Source code file: domdec.c, line: 3440
Fatal error:
A charge group moved too far between two domain decomposition steps
This usually means that your system is not well equilibrated
Is this something I'm doing wrong or a bug?
Thank you,
Nikos
_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE!
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
