convert lists with global values from fixes to use automatic numbering
This commit is contained in:
@ -165,8 +165,8 @@ This fix computes a global vector of length 2, which can be accessed
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by various :doc:`output commands <Howto_output>`. The vector values are
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by various :doc:`output commands <Howto_output>`. The vector values are
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the following global cumulative quantities:
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the following global cumulative quantities:
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* 1 = swap attempts
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#. swap attempts
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* 2 = swap accepts
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#. swap accepts
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The vector values calculated by this fix are "intensive".
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The vector values calculated by this fix are "intensive".
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@ -376,10 +376,10 @@ can only be accessed on timesteps that are multiples of :math:`N_\text{freq}`
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since that is when a histogram is generated. The global vector has four
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since that is when a histogram is generated. The global vector has four
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values:
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values:
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* 1 = total counts in the histogram
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#. total counts in the histogram
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* 2 = values that were not histogrammed (see *beyond* keyword)
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#. values that were not histogrammed (see *beyond* keyword)
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* 3 = min value of all input values, including ones not histogrammed
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#. min value of all input values, including ones not histogrammed
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* 4 = max value of all input values, including ones not histogrammed
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#. max value of all input values, including ones not histogrammed
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The global array has :math:`N_\text{bins}` rows and three columns. The
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The global array has :math:`N_\text{bins}` rows and three columns. The
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first column has the bin coordinate, the second column has the count of
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first column has the bin coordinate, the second column has the count of
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@ -393,9 +393,9 @@ after the most recent re-balance and a global vector of length 3 with
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additional information about the most recent re-balancing. The three
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additional information about the most recent re-balancing. The three
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values in the vector are as follows:
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values in the vector are as follows:
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* 1 = max # of particles per processor
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#. max # of particles per processor
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* 2 = total # iterations performed in last re-balance
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#. total # iterations performed in last re-balance
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* 3 = imbalance factor right before the last re-balance was performed
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#. imbalance factor right before the last re-balance was performed
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As explained above, the imbalance factor is the ratio of the maximum
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As explained above, the imbalance factor is the ratio of the maximum
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number of particles (or total weight) on any processor to the average
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number of particles (or total weight) on any processor to the average
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@ -238,14 +238,14 @@ This fix computes a global vector of length 8, which can be accessed by
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various output commands. The vector values are the following global
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various output commands. The vector values are the following global
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quantities:
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quantities:
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* 1 = cumulative MC attempts
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#. cumulative MC attempts
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* 2 = cumulative MC successes
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#. cumulative MC successes
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* 3 = current # of neutral acid atoms
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#. current # of neutral acid atoms
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* 4 = current # of -1 charged acid atoms
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#. current # of -1 charged acid atoms
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* 5 = current # of neutral base atoms
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#. current # of neutral base atoms
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* 6 = current # of +1 charged base atoms
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#. current # of +1 charged base atoms
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* 7 = current # of free cations
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#. current # of free cations
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* 8 = current # of free anions
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#. current # of free anions
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Restrictions
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Restrictions
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@ -413,14 +413,14 @@ This fix computes a global vector of length 8, which can be accessed
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by various :doc:`output commands <Howto_output>`. The vector values are
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by various :doc:`output commands <Howto_output>`. The vector values are
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the following global cumulative quantities:
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the following global cumulative quantities:
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* 1 = translation attempts
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#. translation attempts
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* 2 = translation successes
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#. translation successes
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* 3 = insertion attempts
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#. insertion attempts
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* 4 = insertion successes
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#. insertion successes
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* 5 = deletion attempts
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#. deletion attempts
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* 6 = deletion successes
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#. deletion successes
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* 7 = rotation attempts
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#. rotation attempts
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* 8 = rotation successes
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#. rotation successes
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The vector values calculated by this fix are "intensive".
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The vector values calculated by this fix are "intensive".
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@ -215,20 +215,20 @@ which can be accessed by various :doc:`output commands
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(energy units) applied on the current timestep. The vector stores the
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(energy units) applied on the current timestep. The vector stores the
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following quantities:
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following quantities:
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* 1 = boost factor on this step (unitless)
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#. boost factor on this step (unitless)
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* 2 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
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#. max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
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* 3 = ID of first atom in the max-strain bond
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#. ID of first atom in the max-strain bond
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* 4 = ID of second atom in the max-strain bond
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#. ID of second atom in the max-strain bond
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* 5 = average # of bonds/atom on this step
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#. average # of bonds/atom on this step
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* 6 = fraction of timesteps where the biased bond has bias = 0.0 during this run
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#. fraction of timesteps where the biased bond has bias = 0.0 during this run
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* 7 = fraction of timesteps where the biased bond has negative strain during this run
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#. fraction of timesteps where the biased bond has negative strain during this run
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* 8 = max drift distance of any atom during this run (distance units)
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#. max drift distance of any atom during this run (distance units)
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* 9 = max bond length during this run (distance units)
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#. max bond length during this run (distance units)
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* 10 = cumulative hyper time since fix was defined (time units)
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#. cumulative hyper time since fix was defined (time units)
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* 11 = cumulative count of event timesteps since fix was defined
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#. cumulative count of event timesteps since fix was defined
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* 12 = cumulative count of atoms in events since fix was defined
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#. cumulative count of atoms in events since fix was defined
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The first 5 quantities are for the current timestep. Quantities 6-9
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The first 5 quantities are for the current timestep. Quantities 6-9
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are for the current hyper run. They are reset each time a new hyper
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are for the current hyper run. They are reset each time a new hyper
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@ -382,41 +382,41 @@ which can be accessed by various :doc:`output commands
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(energy units) applied on the current timestep, summed over all biased
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(energy units) applied on the current timestep, summed over all biased
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bonds. The vector stores the following quantities:
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bonds. The vector stores the following quantities:
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* 1 = average boost for all bonds on this step (unitless)
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#. average boost for all bonds on this step (unitless)
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* 2 = # of biased bonds on this step
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#. # of biased bonds on this step
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* 3 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
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#. max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
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* 4 = value of :math:`V^{max}` on this step (energy units)
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#. value of :math:`V^{max}` on this step (energy units)
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* 5 = average bias coeff for all bonds on this step (unitless)
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#. average bias coeff for all bonds on this step (unitless)
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* 6 = min bias coeff for all bonds on this step (unitless)
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#. min bias coeff for all bonds on this step (unitless)
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* 7 = max bias coeff for all bonds on this step (unitless)
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#. max bias coeff for all bonds on this step (unitless)
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* 8 = average # of bonds/atom on this step
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#. average # of bonds/atom on this step
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* 9 = average neighbor bonds/bond on this step within *Dcut*
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#. average neighbor bonds/bond on this step within *Dcut*
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* 10 = average boost for all bonds during this run (unitless)
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#. average boost for all bonds during this run (unitless)
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* 11 = average # of biased bonds/step during this run
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#. average # of biased bonds/step during this run
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* 12 = fraction of biased bonds with no bias during this run
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#. fraction of biased bonds with no bias during this run
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* 13 = fraction of biased bonds with negative strain during this run
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#. fraction of biased bonds with negative strain during this run
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* 14 = max bond length during this run (distance units)
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#. max bond length during this run (distance units)
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* 15 = average bias coeff for all bonds during this run (unitless)
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#. average bias coeff for all bonds during this run (unitless)
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* 16 = min bias coeff for any bond during this run (unitless)
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#. min bias coeff for any bond during this run (unitless)
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* 17 = max bias coeff for any bond during this run (unitless)
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#. max bias coeff for any bond during this run (unitless)
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* 18 = max drift distance of any bond atom during this run (distance units)
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#. max drift distance of any bond atom during this run (distance units)
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* 19 = max distance from proc subbox of any ghost atom with maxstrain < qfactor during this run (distance units)
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#. max distance from proc subbox of any ghost atom with maxstrain < qfactor during this run (distance units)
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* 20 = max distance outside my box of any ghost atom with any maxstrain during this run (distance units)
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#. max distance outside my box of any ghost atom with any maxstrain during this run (distance units)
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* 21 = count of ghost atoms that could not be found on reneighbor steps during this run
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#. count of ghost atoms that could not be found on reneighbor steps during this run
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* 22 = count of bias overlaps (< Dcut) found during this run
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#. count of bias overlaps (< *Dcut*) found during this run
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* 23 = cumulative hyper time since fix created (time units)
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#. cumulative hyper time since fix created (time units)
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* 24 = cumulative count of event timesteps since fix created
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#. cumulative count of event timesteps since fix created
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* 25 = cumulative count of atoms in events since fix created
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#. cumulative count of atoms in events since fix created
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* 26 = cumulative # of new bonds formed since fix created
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#. cumulative # of new bonds formed since fix created
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27 = average boost for biased bonds on this step (unitless)
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#. average boost for biased bonds on this step (unitless)
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28 = # of bonds with absolute strain >= q on this step
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#. # of bonds with absolute strain >= q on this step
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The first quantities 1-9 are for the current timestep. Quantities
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Quantities 1-9 are for the current timestep. Quantities 10-22
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10-22 are for the current hyper run. They are reset each time a new
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are for the current hyper run. They are reset each time a new
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hyper run is performed. Quantities 23-26 are cumulative across
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hyper run is performed. Quantities 23-26 are cumulative across
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multiple runs (since the point in the input script the fix was
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multiple runs (since the point in the input script the fix was
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defined).
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defined).
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@ -146,8 +146,8 @@ This fix computes a global vector of length 2, which can be accessed
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by various :doc:`output commands <Howto_output>`. The vector values are
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by various :doc:`output commands <Howto_output>`. The vector values are
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the following global cumulative quantities:
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the following global cumulative quantities:
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* 1 = swap attempts
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#. swap attempts
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* 2 = swap accepts
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#. swap accepts
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The vector values calculated by this fix are "intensive".
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The vector values calculated by this fix are "intensive".
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@ -194,8 +194,8 @@ The values in the global vector are "intensive".
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The 2 values in the global vector are as follows:
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The 2 values in the global vector are as follows:
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* 1 = total number of molecules
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#. total number of molecules
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* 2 = total number of distinct species
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#. total number of distinct species
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The per-atom vector stores the molecule ID for each atom as identified
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The per-atom vector stores the molecule ID for each atom as identified
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by the fix. If an atom is not in a molecule, its ID will be 0.
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by the fix. If an atom is not in a molecule, its ID will be 0.
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@ -246,9 +246,9 @@ The scalar is the total potential energy for *all* the restraints as
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discussed above. The vector values are the sum of contributions to the
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discussed above. The vector values are the sum of contributions to the
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following individual categories:
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following individual categories:
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* 1 = bond energy
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#. bond energy
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* 2 = angle energy
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#. angle energy
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* 3 = dihedral energy
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#. dihedral energy
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The scalar and vector values calculated by this fix are "extensive".
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The scalar and vector values calculated by this fix are "extensive".
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@ -145,7 +145,7 @@ components of the vector represent the following quantities:
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* 3 = Current global concentration `c_1` (= number of atoms of type 1 / total number of atoms)
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* 3 = Current global concentration `c_1` (= number of atoms of type 1 / total number of atoms)
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* 4 = Current global concentration `c_2` (= number of atoms of type 2 / total number of atoms)
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* 4 = Current global concentration `c_2` (= number of atoms of type 2 / total number of atoms)
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* ...
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* ...
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* N+2: Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms)
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* N+2 = Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms)
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The vector values calculated by this fix are "intensive".
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The vector values calculated by this fix are "intensive".
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@ -178,9 +178,9 @@ This fix computes a global vector of length 3, which can be accessed by
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various :doc:`output commands <Howto_output>`. The vector values are
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various :doc:`output commands <Howto_output>`. The vector values are
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the following global cumulative quantities:
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the following global cumulative quantities:
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* 1 = average excess chemical potential on each timestep
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#. average excess chemical potential on each timestep
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* 2 = average difference in potential energy on each timestep
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#. average difference in potential energy on each timestep
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* 3 = volume of the insertion region
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#. volume of the insertion region
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The vector values calculated by this fix are "intensive".
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The vector values calculated by this fix are "intensive".
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