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Bug #123

Steepest Descents did not converge to Fmax < 1000 in 101 steps.Potential Energy = -4.1569785e+06Maximum force = 1.2874710e+04 on atom 19013Norm of force = 8.6780125e+04[unset]: aborting job:Fatal error in MPI_Send: Error message texts are no...

Added by Ranjay empty almost 13 years ago. Updated over 12 years ago.

Status:
Closed
Priority:
High
Assignee:
Erik Lindahl
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

I was trying to MD water Peptite with the option mdrun, i had 100 steps to start
with, but at the end of the run, it says

Steepest Descents did not converge to Fmax < 1000 in 101 steps.
Potential Energy = -4.1569785e+06
Maximum force = 1.2874710e+04 on atom 19013
Norm of force = 8.6780125e+04
[unset]: aborting job:
Fatal error in MPI_Send: Error message texts are not available

is that means i have to have steps more than 1000 inorder to avoid the error??
Thank you!

History

#1 Updated by Erik Lindahl almost 13 years ago

This appears to be a bug in the MPI library, not Gromacs.

#2 Updated by Ranjay empty almost 13 years ago

(In reply to comment #1)

This appears to be a bug in the MPI library, not Gromacs.

Is there any potential solution or things i can do to fix it. thanks

#3 Updated by Ranjay empty over 12 years ago

The original summary for this bug was longer than 255 characters, and so it was truncated when Bugzilla was upgraded. The original summary was:

Steepest Descents did not converge to Fmax < 1000 in 101 steps.Potential Energy = -4.1569785e+06Maximum force = 1.2874710e+04 on atom 19013Norm of force = 8.6780125e+04[unset]: aborting job:Fatal error in MPI_Send: Error message texts are not available

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