LINCS error in Folding

[arogge]

Folding crashed while processing p526_BBA5_pf:

{
Quit 101 - Fatal error:
Step 1631185, time 3262.37 (ps) LINCS WARNING
relative constraint deviation after LINCS:
max 0.002470 (between atoms 181 and 183) rms 0.000250
Simulation instability has been encountered. The run has entered a state from which no further progress can be made.
}

Maybe I'm overworking Gromacs. :D

[bousozoku]

Well, probably not, but you may believe that, if you like. :D

They've just violated the minimum distance between atoms necessary for a correct calculation. It happens on certain work units and they've worked to eliminate these validity problems.

You may get some credit for it.

[Selecter]

actually I got that same error when I was pushing my AMD box too hard at 2366 mhz. No good for Folding. :D The actual chip is a Barton 2500+.

I cut it back to standard overclocked XP3000+ speed (2.17Ghz) and it has run fine ever since. So if you have that thing OC'ed Mac or PC cut it down a hair and see if it clears up.

The AMD is producing 80-100 points a day.

[arogge]

Folding crashed again while processing p1034_A21nat_305_99:

{
Quit 101 - Fatal error:
Step 1139250, time 2278.5 (ps) LINCS WARNING
relative constraint deviation after LINCS:
max 0.001734 (between atoms 41 and 43) rms 0.000204
}

And the old AMD chip still seems to be faster than the new G4 when using Gromacs. :(

[bousozoku]

I had one the other day, too. I got partial credit for it.