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Bug #299

continuation from the checkpoint is not binary identical

Added by Guang-Jun Guo over 10 years ago. Updated over 10 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Created an attachment (id=355)
compressed file on linux

I expect the continuation simulation by restarting from the checkpoint file would be binary indentical but it is actually not the case. The attachment is my test runs. A 6-step run is performed first, and then it is redone by two parts. The first part is 3 steps starting from the same initial point, and the next 3 steps is restarted from the checkpoint at the third step. I find the trajectories of the 3rd, 4th, 5th, and 6th steps are not binary identical.

My computational environments are Gromacs 4.0.4, lammpi 7.1.4, Redhat Linux, two AMD Opteron CPUs with dual cores in each, 500 SPC water molecules, and the NPT ensemble. During these tests, I have turned off the gen_vel, optimize_fft, and dynamic load balancing (dlb).

The involved discussion on gmx-users was titled as "About the binary identical continuation by restarting from the checkpoint file".

test-continue.tar.gz (1.1 MB) test-continue.tar.gz compressed file on linux Guang-Jun Guo, 02/25/2009 10:36 AM

History

#1 Updated by Berk Hess over 10 years ago

I assume this fails for the same reason as bug 300.
I'll therefore also mark this bug as invalid.

Berk

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