Re: [gmx-users] intermittent changes in energy drift following simulation restarts in v4.6.1

2013-09-09 Thread Mark Abraham
Sounds worrying :-( Thanks for the detailed report and trouble-shooting! So far, I can't think of a reason for it. A couple of suggestions: * try again with 4.6.3 (at least while trouble-shooting) in case its a fixed bug * post a representative .mdp file * is there anything out of the ordinary in

Re: [gmx-users] intermittent changes in energy drift following simulation restarts in v4.6.1

2013-09-09 Thread Richard Broadbent
Hi Mark, Thanks for the quick response, On 09/09/13 15:45, Mark Abraham wrote: Sounds worrying :-( Thanks for the detailed report and trouble-shooting! So far, I can't think of a reason for it. A couple of suggestions: * try again with 4.6.3 (at least while trouble-shooting) in case its a

Re: [gmx-users] intermittent changes in energy drift following simulation restarts in v4.6.1

2013-09-09 Thread Mark Abraham
No obvious problems. Please open an issue at redmine.gromacs.org when you have something reproducible, but don't hurry, nobody's likely to have time to check it out for a week or two. Cheers, Mark On Sep 9, 2013 5:11 PM, Richard Broadbent richard.broadben...@imperial.ac.uk wrote: Hi Mark,