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Using qsumm to summarize restraint violations

The 'qsumm' command produces a summary file containing:

Tables are produced per model and overall.

The command syntax is as follows:


Note that the 'aqpc' script automatically executes 'qsumm' at the end of the calculation, producing files with extension '.?sm'. (See 'qhelp aqpc'.)


Continuing the example given in 'qhelp aqpc' the command would look like:

which lists the first 10 largest violations in the new summary file.