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Bug #2950

wrong temperature reported at end of sim with uneven number of steps

Added by Marvin Bernhardt 8 days ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

For one of my simulations i get a temperature of 3000 K reported for the last bit of 333333 steps, where it was equilibrated around 298.15 K before.

I tried to reproduce this with 333 steps, but that did not result in a spike. Therefore I include the ener.edr file. Using gmx dump, one sees the spike is in the .edr file, so this is not a problem of gmx energy.

ener.edr (822 KB) ener.edr Marvin Bernhardt, 05/13/2019 03:06 PM
grompp.mdp (540 Bytes) grompp.mdp Marvin Bernhardt, 05/13/2019 03:06 PM
conf.gro (3.05 MB) conf.gro Marvin Bernhardt, 05/13/2019 03:06 PM
ffbonded.itp (205 KB) ffbonded.itp Marvin Bernhardt, 05/13/2019 03:07 PM
ffnonbonded.itp (61.5 KB) ffnonbonded.itp Marvin Bernhardt, 05/13/2019 03:07 PM
forcefield.itp (862 Bytes) forcefield.itp Marvin Bernhardt, 05/13/2019 03:07 PM
MET.itp (880 Bytes) MET.itp Marvin Bernhardt, 05/13/2019 03:07 PM
SOL.itp (1.09 KB) SOL.itp Marvin Bernhardt, 05/13/2019 03:07 PM
topol.top (135 Bytes) topol.top Marvin Bernhardt, 05/13/2019 03:07 PM

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