git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5281 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2010-11-23 15:13:14 +00:00
parent a20cc3b588
commit f5aced15ff
10 changed files with 68 additions and 60 deletions

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@ -76,12 +76,13 @@ per-atom vectors.
<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what <P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
timesteps the input values will be used in order to contribute to the timesteps the input values will be used in order to contribute to the
average. The final averaged quantities are generated every <I>Nfreq</I> average. The final averaged quantities are generated on timesteps
timesteps. The average is over <I>Nrepeat</I> quantities, computed in the that are a multiple of <I>Nfreq</I>. The average is over <I>Nrepeat</I>
preceding portion of the simulation every <I>Nevery</I> timesteps. <I>Nfreq</I> quantities, computed in the preceding portion of the simulation every
must be a multiple of <I>Nevery</I> and <I>Nevery</I> must be non-zero even if <I>Nevery</I> timesteps. <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
<I>Nrepeat</I> is 1. Also, the timesteps contributing to the average value <I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1. Also, the timesteps
cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required. contributing to the average value cannot overlap, i.e. Nfreq >
(Nrepeat-1)*Nevery is required.
</P> </P>
<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on <P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average timesteps 90,92,94,96,98,100 will be used to compute the final average

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@ -66,12 +66,13 @@ Each per-atom value of each input vector is averaged independently.
The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
timesteps the input values will be used in order to contribute to the timesteps the input values will be used in order to contribute to the
average. The final averaged quantities are generated every {Nfreq} average. The final averaged quantities are generated on timesteps
timesteps. The average is over {Nrepeat} quantities, computed in the that are a multiple of {Nfreq}. The average is over {Nrepeat}
preceding portion of the simulation every {Nevery} timesteps. {Nfreq} quantities, computed in the preceding portion of the simulation every
must be a multiple of {Nevery} and {Nevery} must be non-zero even if {Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
{Nrepeat} is 1. Also, the timesteps contributing to the average value {Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required. contributing to the average value cannot overlap, i.e. Nfreq >
(Nrepeat-1)*Nevery is required.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average timesteps 90,92,94,96,98,100 will be used to compute the final average

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@ -113,11 +113,12 @@ correlations between input values are calculated is determined by the
<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what <P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
timesteps the input values will be used to calculate correlation data. timesteps the input values will be used to calculate correlation data.
The input values are sampled every <I>Nevery</I> timesteps. The The input values are sampled every <I>Nevery</I> timesteps. The
correlation data for the preceding samples is computed every <I>Nfreq</I> correlation data for the preceding samples is computed on timesteps
timesteps. Consider a set of samples from some initial time up to an that are a multiple of <I>Nfreq</I>. Consider a set of samples from some
output timestep. The initial time could be the beginning of the initial time up to an output timestep. The initial time could be the
simulation or the last output time; see the <I>ave</I> keyword for options. beginning of the simulation or the last output time; see the <I>ave</I>
For the set of samples, the correlation value Cij is calculated as: keyword for options. For the set of samples, the correlation value
Cij is calculated as:
</P> </P>
<PRE>Cij(delta) = ave(Vi(t)*Vj(t+delta)) <PRE>Cij(delta) = ave(Vi(t)*Vj(t+delta))
</PRE> </PRE>

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@ -100,11 +100,12 @@ correlations between input values are calculated is determined by the
The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
timesteps the input values will be used to calculate correlation data. timesteps the input values will be used to calculate correlation data.
The input values are sampled every {Nevery} timesteps. The The input values are sampled every {Nevery} timesteps. The
correlation data for the preceding samples is computed every {Nfreq} correlation data for the preceding samples is computed on timesteps
timesteps. Consider a set of samples from some initial time up to an that are a multiple of {Nfreq}. Consider a set of samples from some
output timestep. The initial time could be the beginning of the initial time up to an output timestep. The initial time could be the
simulation or the last output time; see the {ave} keyword for options. beginning of the simulation or the last output time; see the {ave}
For the set of samples, the correlation value Cij is calculated as: keyword for options. For the set of samples, the correlation value
Cij is calculated as:
Cij(delta) = ave(Vi(t)*Vj(t+delta)) :pre Cij(delta) = ave(Vi(t)*Vj(t+delta)) :pre

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@ -120,12 +120,13 @@ details on the format of the output of this fix.
<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what <P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
timesteps the input values will be used in order to contribute to the timesteps the input values will be used in order to contribute to the
histogram. The final histogram is generated every <I>Nfreq</I> timesteps. histogram. The final histogram is generated on timesteps that are
It is averaged over <I>Nrepeat</I> histograms, computed in the preceding multiple of <I>Nfreq</I>. It is averaged over <I>Nrepeat</I> histograms,
portion of the simulation every <I>Nevery</I> timesteps. <I>Nfreq</I> must be a computed in the preceding portion of the simulation every <I>Nevery</I>
multiple of <I>Nevery</I> and <I>Nevery</I> must be non-zero even if <I>Nrepeat</I> timesteps. <I>Nfreq</I> must be a multiple of <I>Nevery</I> and <I>Nevery</I> must
is 1. Also, the timesteps contributing to the histogram cannot be non-zero even if <I>Nrepeat</I> is 1. Also, the timesteps contributing
overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required. to the histogram cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is
required.
</P> </P>
<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values <P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
on timesteps 90,92,94,96,98,100 will be used to compute the final on timesteps 90,92,94,96,98,100 will be used to compute the final

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@ -108,12 +108,13 @@ details on the format of the output of this fix.
The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
timesteps the input values will be used in order to contribute to the timesteps the input values will be used in order to contribute to the
histogram. The final histogram is generated every {Nfreq} timesteps. histogram. The final histogram is generated on timesteps that are
It is averaged over {Nrepeat} histograms, computed in the preceding multiple of {Nfreq}. It is averaged over {Nrepeat} histograms,
portion of the simulation every {Nevery} timesteps. {Nfreq} must be a computed in the preceding portion of the simulation every {Nevery}
multiple of {Nevery} and {Nevery} must be non-zero even if {Nrepeat} timesteps. {Nfreq} must be a multiple of {Nevery} and {Nevery} must
is 1. Also, the timesteps contributing to the histogram cannot be non-zero even if {Nrepeat} is 1. Also, the timesteps contributing
overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required. to the histogram cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is
required.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
on timesteps 90,92,94,96,98,100 will be used to compute the final on timesteps 90,92,94,96,98,100 will be used to compute the final

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@ -124,13 +124,13 @@ so be careful to use reasonable numbers of bins.
<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what <P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
timesteps the input values will be used to bin them and contribute to timesteps the input values will be used to bin them and contribute to
the average. The final averaged quantities are generated every the average. The final averaged quantities are generated on timesteps
<I>Nfreq</I> timesteps. The average is over <I>Nrepeat</I> quantities, computed that are a multiples of <I>Nfreq</I>. The average is over <I>Nrepeat</I>
in the preceding portion of the simulation every <I>Nevery</I> timesteps. quantities, computed in the preceding portion of the simulation every
<I>Nfreq</I> must be a multiple of <I>Nevery</I> and <I>Nevery</I> must be non-zero <I>Nevery</I> timesteps. <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
even if <I>Nrepeat</I> is 1. Also, the timesteps contributing to the <I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1. Also, the timesteps
average value cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is contributing to the average value cannot overlap, i.e. Nfreq >
required. (Nrepeat-1)*Nevery is required.
</P> </P>
<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on <P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average timesteps 90,92,94,96,98,100 will be used to compute the final average

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@ -109,13 +109,13 @@ so be careful to use reasonable numbers of bins.
The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
timesteps the input values will be used to bin them and contribute to timesteps the input values will be used to bin them and contribute to
the average. The final averaged quantities are generated every the average. The final averaged quantities are generated on timesteps
{Nfreq} timesteps. The average is over {Nrepeat} quantities, computed that are a multiples of {Nfreq}. The average is over {Nrepeat}
in the preceding portion of the simulation every {Nevery} timesteps. quantities, computed in the preceding portion of the simulation every
{Nfreq} must be a multiple of {Nevery} and {Nevery} must be non-zero {Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
even if {Nrepeat} is 1. Also, the timesteps contributing to the {Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
average value cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is contributing to the average value cannot overlap, i.e. Nfreq >
required. (Nrepeat-1)*Nevery is required.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average timesteps 90,92,94,96,98,100 will be used to compute the final average

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@ -123,12 +123,13 @@ fix 2 all ave/time 100 1 100 c_myRDF[1] c_myRDF[2] c_myRDF[3] file tmp2.rdf mode
<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what <P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
timesteps the input values will be used in order to contribute to the timesteps the input values will be used in order to contribute to the
average. The final averaged quantities are generated every <I>Nfreq</I> average. The final averaged quantities are generated on timesteps
timesteps. The average is over <I>Nrepeat</I> quantities, computed in the that are a mlutiple of <I>Nfreq</I>. The average is over <I>Nrepeat</I>
preceding portion of the simulation every <I>Nevery</I> timesteps. <I>Nfreq</I> quantities, computed in the preceding portion of the simulation every
must be a multiple of <I>Nevery</I> and <I>Nevery</I> must be non-zero even if <I>Nevery</I> timesteps. <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
<I>Nrepeat</I> is 1. Also, the timesteps contributing to the average value <I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1. Also, the timesteps
cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required. contributing to the average value cannot overlap, i.e. Nfreq >
(Nrepeat-1)*Nevery is required.
</P> </P>
<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on <P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average timesteps 90,92,94,96,98,100 will be used to compute the final average

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@ -110,12 +110,13 @@ fix 2 all ave/time 100 1 100 c_myRDF\[1\] c_myRDF\[2\] c_myRDF\[3\] file tmp2.rd
The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
timesteps the input values will be used in order to contribute to the timesteps the input values will be used in order to contribute to the
average. The final averaged quantities are generated every {Nfreq} average. The final averaged quantities are generated on timesteps
timesteps. The average is over {Nrepeat} quantities, computed in the that are a mlutiple of {Nfreq}. The average is over {Nrepeat}
preceding portion of the simulation every {Nevery} timesteps. {Nfreq} quantities, computed in the preceding portion of the simulation every
must be a multiple of {Nevery} and {Nevery} must be non-zero even if {Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
{Nrepeat} is 1. Also, the timesteps contributing to the average value {Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required. contributing to the average value cannot overlap, i.e. Nfreq >
(Nrepeat-1)*Nevery is required.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average timesteps 90,92,94,96,98,100 will be used to compute the final average