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Bug #1285

Issues when nst_dhdl and nreplex are not multiples of each other.

Added by Michael Shirts over 6 years ago. Updated almost 6 years ago.

Status:
Closed
Priority:
High
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Currently, if we have something like nreplex = 40 and dhdl = 100, then the dhdl output at the "off steps" (100,300,500) will be incorrect, because the data for this file is updated every 40 steps. The correct thing is to make the internal nstfep variable the greatest common denominator of the affected variables.

A fix has been uploaded.

History

#1 Updated by Mark Abraham over 6 years ago

  • Status changed from Fix uploaded to Resolved

#2 Updated by Rossen Apostolov almost 6 years ago

  • Status changed from Resolved to Closed

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