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Feature #1204

multi simulations should report that they are multi simulations

Added by Mark Abraham almost 8 years ago. Updated over 5 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
5.0
Difficulty:
uncategorized
Close

Description

The .log files for an 8-simulation system on a 32-core machine running 4 OpenMP threads per MPI process report

Using 1 MPI process
Using 4 OpenMP threads

which is fine, but there should also be a diagnostic that -multi is working the way the user intended it.

Associated revisions

Revision 424e3bb0 (diff)
Added by Erik Lindahl over 6 years ago

Added multisimulation info to log/output

mdrun now reports that it is part of a multisimulation
setup, how many simulations there are, and that the
detailed MPI/OpenMP data applies to the individual
simulation.

Fixes #1204.

Change-Id: I04f1edf9a7fd1eda202b83713bdd877807242dca

History

#1 Updated by Mark Abraham over 7 years ago

  • Target version changed from 4.6.2 to future
  • Affected version set to 4.6.1

#2 Updated by Mark Abraham over 7 years ago

  • Target version changed from future to 4.6.x

#3 Updated by Mark Abraham over 7 years ago

Also, non-REMD multi simulations do not check for .tpr consistency, e.g. with number of simulation steps. Not sure if that's a feature or a bug. md_support.c tries to check the number of steps, but the code is broken (e.g. use of MASTER, not SIMMASTER; and/or subsequent use of gmx_bcast, which only functions within a simulation)

#4 Updated by Mark Abraham over 6 years ago

  • Tracker changed from Bug to Feature
  • Subject changed from multi simulations do not report that they are multi simulations to multi simulations should report that they are multi simulations
  • Target version changed from 4.6.x to 5.x

#5 Updated by Gerrit Code Review Bot over 6 years ago

Gerrit received a related patchset '1' for Issue #1204.
Uploader: Erik Lindahl ()
Change-Id: I04f1edf9a7fd1eda202b83713bdd877807242dca
Gerrit URL: https://gerrit.gromacs.org/3669

#6 Updated by Erik Lindahl over 6 years ago

  • Status changed from New to Fix uploaded

#7 Updated by Erik Lindahl over 6 years ago

  • Status changed from Fix uploaded to Resolved

#8 Updated by Erik Lindahl over 6 years ago

  • Status changed from Resolved to Closed

#9 Updated by Teemu Murtola over 6 years ago

  • Category set to mdrun
  • Assignee set to Erik Lindahl
  • Target version changed from 5.x to 5.0

#10 Updated by Gerrit Code Review Bot over 5 years ago

Gerrit received a related patchset '1' for Issue #1204.
Uploader: Mark Abraham ()
Change-Id: I6857eea3a705ac9db1fa8964b2105820526b9a23
Gerrit URL: https://gerrit.gromacs.org/4532

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