1497: Getting lots of ERROR / WARNING

Case number:954892-2004898
Topic:Developer Preview
Opened by:bertro
Status:Open
Type:DevPrev Issue
Opened on:Sunday, March 18, 2018 - 14:41
Last modified:Friday, March 23, 2018 - 18:47

in log.txt, like these:

core.kinematics.AtomTree: [ ERROR ] No proper DoF can be found for these four atoms: 146-1, 146-2, 146-3, 147-1!
core.kinematics.AtomTree: [ WARNING ] DOF for this torsion angle could not be found in AtomTree.
core.conformation.Conformation: [ WARNING ] Unable to set torsion angle in atom_tree: TorsionID 146 BB 2
core.kinematics.AtomTree: [ ERROR ] No proper DoF can be found for these four atoms: 146-2, 146-3, 147-1, 147-2!
core.kinematics.AtomTree: [ WARNING ] DOF for this torsion angle could not be found in AtomTree.
core.conformation.Conformation: [ WARNING ] Unable to set torsion angle in atom_tree: TorsionID 146 BB 3

and these:

core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.45058e-09 Deriv= -926 Finite Diff= 205.238
core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.86265e-09 Deriv= -926 Finite Diff= 205.164
core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.65661e-10 Deriv= -926 Finite Diff= 204.781
core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.16415e-10 Deriv= -926 Finite Diff= 205.25
core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 2.91038e-11 Deriv= -926 Finite Diff= 206.5
core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 7.27596e-12 Deriv= -926 Finite Diff= 204
core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 1.81899e-12 Deriv= -926 Finite Diff= 200
core.optimization.LineMinimizer: [ ERROR ] Inaccurate G! step= 4.54747e-13 Deriv= -926 Finite Diff= -32

(Sun, 03/18/2018 - 14:41  |  5 comments)


jflat06's picture
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Hey Bertro,

what tool were you running when these errors popped up?

bertro's picture
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a script using W, S, Y LUA equivalent

bertro's picture
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Susume's picture
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Just as a point of comparison, I looked through some log.txt files I had lying around from previous aflatoxin puzzles (1455, in December, and 1440, the first one), and found lots of these lines:

***** STARTING THREAD ActionGlobalMinimizeBackbone
core.optimization.LineMinimizer: Inaccurate G! step= 3.8147e-08 Deriv= -281.709 Finite Diff= 4.76081e+06
core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-09 Deriv= -281.709 Finite Diff= 1.9044e+07
core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-09 Deriv= -281.709 Finite Diff= 7.6177e+07
core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-10 Deriv= -281.709 Finite Diff= 3.04709e+08

They all follow a thread start for either ActionGlobalMinimizeBackbone or ActionGlobalMinimize.

My sense is that these have always been common errors - but I don't have log.txt files from any non-aflatoxin design puzzles at the moment (except one devprev symmetry puzzle from June, which does have a few of the same lines).
One hypothesis is that the Rosetta error reporting used to not put the word "ERROR" in these reports, and now it does, even though it is the same kind of event.

jflat06's picture
User offline. Last seen 4 days 14 hours ago. Offline
Joined: 09/29/2010
Groups: Window Group

Yeah, the inaccurate G output has been there for a long time, and isn't a problem. The other parts are new, as far as I can tell.

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