diff --git a/doc/Section_howto.html b/doc/Section_howto.html index 2506f650e9044632a70201b5f6d598f88a3a91c8..8697114b5fb857bc73fd814730b224fa9e3afe92 100644 --- a/doc/Section_howto.html +++ b/doc/Section_howto.html @@ -838,7 +838,9 @@ indenter's interaction with the simulation atoms. These values are accessed via the same format as a compute's values, as f_ID or f_ID[N]. See the doc pages for individual fix commands to see which ones generate global values that can be output with thermodynamic -info. +info. The <A HREF = "fix_ave_time.html">fix ave/time</A> command generates +time-averaged global quantities which can be accessed for +thermodynamic output. </P> <P>Input script variables of various kinds are defined by the <A HREF = "variable.html">variable</A> command. All kinds except the atom-style @@ -874,20 +876,28 @@ accessed by the dump custom command, this is a general way to define some quantity you want calculated and output in a dump file. </P> <P><A HREF = "fix.html">Fixes</A> can also generate per-atom values to output to dump -files. For example, the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command does -time-averaging of atom quantities, such as velocity or energy or -stress which can then be output in a dump file. These values are -accessed as f_myKE for a scalar per-atom quantity or as -f_myStress[2] for a component of a vector per-atom quantity. -</P> -<P>Two other fixes are of particular note for output. Neither produces -values for thermodynamic or dump output. Instead they output their -results directly to a file. +files. For example, the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command +calculates time-averages of compute quantities. As indicated in the +preceeding paragraph, a <A HREF = "compute.html">compute quantity</A> can be a +calculated value such as <A HREF = "compute_epair_atom.html">energy</A> or +<A HREF = "compute_stress_atom.html">stress</A> or it can be a value calculated by +an atom-style <A HREF = "variable.html">variable</A>, or it can be an <A HREF = "compute_attribute_atom.html">atom +attribute</A> such as velocity or force. +These per-atom fix values are accessed by the <A HREF = "dump.html">dump custom</A> +command as f_myKE for a scalar per-atom quantity or as f_myStress[2] +for a component of a vector per-atom quantity. +</P> +<P>Two other fixes are of particular note for output: <A HREF = "fix_ave_time.html">fix +ave/time</A> and <A HREF = "fix_ave_spatial.html">fix +ave/spatial</A>. </P> <P>The <A HREF = "fix_ave_time.html">fix ave/time</A> command enables time-averaging of global quantities like temperature or pressure. The global quantities are calculated by a <A HREF = "compute.html">compute</A> or a <A HREF = "fix.html">fix</A>. The -compute or fix must generate global scalar or vector quantities. +compute or fix must generate global scalar or vector quantities. The +time-averaged values generated by <A HREF = "fix_ave_time.html">fix ave/time</A> can +be written directly to a file and/or accessed by the <A HREF = "thermo_style.html">thermo_style +custom</A> command. </P> <P>The <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command enables spatial-averaging of per-atom quantities like per-atom energy or @@ -897,6 +907,8 @@ compute or fix must generate per-atom scalar or vector quantities. Note that if you use the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command with fix ave/spatial, it means you are effectively calculating a time average of a spatial average of a time-averaged per-atom quantity. +The time-averaged values generated by <A HREF = "fix_ave_spatial.html">fix +ave/spatial</A> are written directly to a file. </P> <HR> diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt index 1a74e6c6ba5cbe0354c78252528d9a322b10cb75..362aa72414ae3442588c8ea5e9b3a62b6b06f08a 100644 --- a/doc/Section_howto.txt +++ b/doc/Section_howto.txt @@ -831,7 +831,9 @@ indenter's interaction with the simulation atoms. These values are accessed via the same format as a compute's values, as f_ID or f_ID\[N\]. See the doc pages for individual fix commands to see which ones generate global values that can be output with thermodynamic -info. +info. The "fix ave/time"_fix_ave_time.html command generates +time-averaged global quantities which can be accessed for +thermodynamic output. Input script variables of various kinds are defined by the "variable"_variable.html command. All kinds except the atom-style @@ -867,20 +869,28 @@ accessed by the dump custom command, this is a general way to define some quantity you want calculated and output in a dump file. "Fixes"_fix.html can also generate per-atom values to output to dump -files. For example, the "fix ave/atom"_fix_ave_atom.html command does -time-averaging of atom quantities, such as velocity or energy or -stress which can then be output in a dump file. These values are -accessed as f_myKE for a scalar per-atom quantity or as -f_myStress\[2\] for a component of a vector per-atom quantity. - -Two other fixes are of particular note for output. Neither produces -values for thermodynamic or dump output. Instead they output their -results directly to a file. +files. For example, the "fix ave/atom"_fix_ave_atom.html command +calculates time-averages of compute quantities. As indicated in the +preceeding paragraph, a "compute quantity"_compute.html can be a +calculated value such as "energy"_compute_epair_atom.html or +"stress"_compute_stress_atom.html or it can be a value calculated by +an atom-style "variable"_variable.html, or it can be an "atom +attribute"_compute_attribute_atom.html such as velocity or force. +These per-atom fix values are accessed by the "dump custom"_dump.html +command as f_myKE for a scalar per-atom quantity or as f_myStress\[2\] +for a component of a vector per-atom quantity. + +Two other fixes are of particular note for output: "fix +ave/time"_fix_ave_time.html and "fix +ave/spatial"_fix_ave_spatial.html. The "fix ave/time"_fix_ave_time.html command enables time-averaging of global quantities like temperature or pressure. The global quantities are calculated by a "compute"_compute.html or a "fix"_fix.html. The -compute or fix must generate global scalar or vector quantities. +compute or fix must generate global scalar or vector quantities. The +time-averaged values generated by "fix ave/time"_fix_ave_time.html can +be written directly to a file and/or accessed by the "thermo_style +custom"_thermo_style.html command. The "fix ave/spatial"_fix_ave_spatial.html command enables spatial-averaging of per-atom quantities like per-atom energy or @@ -890,6 +900,8 @@ compute or fix must generate per-atom scalar or vector quantities. Note that if you use the "fix ave/atom"_fix_ave_atom.html command with fix ave/spatial, it means you are effectively calculating a time average of a spatial average of a time-averaged per-atom quantity. +The time-averaged values generated by "fix +ave/spatial"_fix_ave_spatial.html are written directly to a file. :line diff --git a/doc/fix_ave_time.html b/doc/fix_ave_time.html index 66e7daf02a94b2598164824b438599c2ab8f8b97..8b7279438b5121dd03a991783c75f671083126e9 100644 --- a/doc/fix_ave_time.html +++ b/doc/fix_ave_time.html @@ -23,7 +23,7 @@ <LI>style = <I>compute</I> or <I>fix</I> <LI>ID = ID of compute or fix that performs the calculation <LI>flag = 0 for scalar quantity, 1 for vector quantity, 2 for both -<LI>file = filename to write results to +<LI>file = filename to write results to (NULL = no file) </UL> <P><B>Examples:</B> </P> @@ -33,12 +33,16 @@ fix 1 all ave/time 1 100 1000 fix indenter 0 temp.indent <P><B>Description:</B> </P> <P>Calculate one or more instantaneous quantities every few timesteps, -average them over a longer timescale, and print the results to a file. -This can be used to time-average a <A HREF = "compute.html">compute</A> which +and average them over a longer timescale. The resulting averages can +be written to a file and/or used by other <A HREF = "Section_howto.html#4_15">output +commands</A> such as <A HREF = "thermo_style.html">thermo_style +custom</A>. +</P> +<P>This fix can be used to time-average a <A HREF = "compute.html">compute</A> which calculates a global quantity such as a temperature or pressure or a -<A HREF = "fix.html">fix</A> which calculates such a global quantity. Note that -per-atom computes cannot be used with this fix; their values can be -averaged by the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> or <A HREF = "fix_ave_atom.html">fix +<A HREF = "fix.html">fix</A> which calculates a global quantity. Note that per-atom +computes cannot be used with this fix; their values can be averaged by +the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> or <A HREF = "fix_ave_atom.html">fix ave/atom</A> commands. </P> <P>For style <I>compute</I> the <I>ID</I> specifies a <A HREF = "compute.html">compute</A> which diff --git a/doc/fix_ave_time.txt b/doc/fix_ave_time.txt index 7a1ce199d63539f2f6acc43da97ef43c704d85d5..defe27334f7fdea926f89982f40f944ab523bb40 100644 --- a/doc/fix_ave_time.txt +++ b/doc/fix_ave_time.txt @@ -20,7 +20,7 @@ Nfreq = timestep frequency at which the average value is written to file style = {compute} or {fix} ID = ID of compute or fix that performs the calculation flag = 0 for scalar quantity, 1 for vector quantity, 2 for both -file = filename to write results to :ul +file = filename to write results to (NULL = no file) :ul [Examples:] @@ -30,12 +30,16 @@ fix 1 all ave/time 1 100 1000 fix indenter 0 temp.indent :pre [Description:] Calculate one or more instantaneous quantities every few timesteps, -average them over a longer timescale, and print the results to a file. -This can be used to time-average a "compute"_compute.html which +and average them over a longer timescale. The resulting averages can +be written to a file and/or used by other "output +commands"_Section_howto.html#4_15 such as "thermo_style +custom"_thermo_style.html. + +This fix can be used to time-average a "compute"_compute.html which calculates a global quantity such as a temperature or pressure or a -"fix"_fix.html which calculates such a global quantity. Note that -per-atom computes cannot be used with this fix; their values can be -averaged by the "fix ave/spatial"_fix_ave_spatial.html or "fix +"fix"_fix.html which calculates a global quantity. Note that per-atom +computes cannot be used with this fix; their values can be averaged by +the "fix ave/spatial"_fix_ave_spatial.html or "fix ave/atom"_fix_ave_atom.html commands. For style {compute} the {ID} specifies a "compute"_compute.html which diff --git a/doc/thermo_style.html b/doc/thermo_style.html index 03d5fe493e07ea37acd90fc2cbff5ca2bcf318a9..86d7d46c1d14ae461d183a433aaad0a3642b720a 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -207,14 +207,16 @@ been defined elsewhere in the input script. See the <A HREF = "compute.html">compute</A> command for details. Note that only global scalar or vector quantites calculated by a compute can be output as thermodynamic data; per-atom quantities calcalated by a compute are -output by the <A HREF = "dump.html">dump custom</A> command. Note that some -computes calculate "intensive" global quantities like temperature; -others calculate "extensive" global quantities like kinetic energy -that are summed over all atoms in the compute group. Intensive -quantities are printed directly by thermo_style custom. Extensive -quantites may be normalized by the total number of atoms in the -simulation (NOT the number of atoms in the compute group) depending on -the <A HREF = "thermo_modify.html">thermo_modify norm</A> option being used. +output by the <A HREF = "dump.html">dump custom</A> command. +</P> +<P>Note that some computes calculate "intensive" global quantities like +temperature; others calculate "extensive" global quantities like +kinetic energy that are summed over all atoms in the compute group. +Intensive quantities are printed directly by thermo_style custom. +Extensive quantites may be normalized by the total number of atoms in +the simulation (NOT the number of atoms in the compute group) +depending on the <A HREF = "thermo_modify.html">thermo_modify norm</A> option being +used. </P> <P>If <I>c_ID</I> is used as a keyword, then the scalar quantity calculated by the compute is printed. If <I>c_ID[N]</I> is used, then the compute must @@ -226,14 +228,20 @@ are. <P>The <I>f_ID</I> and <I>f_ID[N]</I> keywords allow global scalar or vector quantities calculated by a fix to be output. The ID in the keyword should be replaced by the actual ID of the fix that has been defined -elsewhere in the input script. Note that some fixes calculate -"intensive" global quantities like timestep size; others calculate -"extensive" global quantities like energy that are summed over all -atoms in the fix group. Intensive quantities are printed directly by -thermo_style custom. Extensive quantites may be normalized by the -total number of atoms in the simulation (NOT the number of atoms in -the compute group) depending on the <A HREF = "thermo_modify.html">thermo_modify -norm</A> option being used. +elsewhere in the input script. See the doc pages for individual <A HREF = "fix.html">fix +commands</A> for details of which fixes generate global values. +One particularly useful fix to use in this context is the <A HREF = "fix_ave_time.html">fix +ave/time</A> command, which calculates time-averages of +global scalar and vector quantities calculated by other +<A HREF = "compute.html">computes</A> and <A HREF = "fix.html">fixes</A>. +</P> +<P>Note that some fixes calculate "intensive" global quantities like +timestep size; others calculate "extensive" global quantities like +energy that are summed over all atoms in the fix group. Intensive +quantities are printed directly by thermo_style custom. Extensive +quantites may be normalized by the total number of atoms in the +simulation (NOT the number of atoms in the fix group) depending on the +<A HREF = "thermo_modify.html">thermo_modify norm</A> option being used. </P> <P>If <I>f_ID</I> is used as a keyword, then the scalar quantity calculated by the fix is printed. If <I>f_ID[N]</I> is used, then the fix must diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index 570b7d72c01ac3e3794c548614c41280bc6aa8f4..a282b4e14e27c8cb172361b5fc271857ff15286b 100644 --- a/doc/thermo_style.txt +++ b/doc/thermo_style.txt @@ -201,14 +201,16 @@ been defined elsewhere in the input script. See the "compute"_compute.html command for details. Note that only global scalar or vector quantites calculated by a compute can be output as thermodynamic data; per-atom quantities calcalated by a compute are -output by the "dump custom"_dump.html command. Note that some -computes calculate "intensive" global quantities like temperature; -others calculate "extensive" global quantities like kinetic energy -that are summed over all atoms in the compute group. Intensive -quantities are printed directly by thermo_style custom. Extensive -quantites may be normalized by the total number of atoms in the -simulation (NOT the number of atoms in the compute group) depending on -the "thermo_modify norm"_thermo_modify.html option being used. +output by the "dump custom"_dump.html command. + +Note that some computes calculate "intensive" global quantities like +temperature; others calculate "extensive" global quantities like +kinetic energy that are summed over all atoms in the compute group. +Intensive quantities are printed directly by thermo_style custom. +Extensive quantites may be normalized by the total number of atoms in +the simulation (NOT the number of atoms in the compute group) +depending on the "thermo_modify norm"_thermo_modify.html option being +used. If {c_ID} is used as a keyword, then the scalar quantity calculated by the compute is printed. If {c_ID\[N\]} is used, then the compute must @@ -220,14 +222,20 @@ are. The {f_ID} and {f_ID\[N\]} keywords allow global scalar or vector quantities calculated by a fix to be output. The ID in the keyword should be replaced by the actual ID of the fix that has been defined -elsewhere in the input script. Note that some fixes calculate -"intensive" global quantities like timestep size; others calculate -"extensive" global quantities like energy that are summed over all -atoms in the fix group. Intensive quantities are printed directly by -thermo_style custom. Extensive quantites may be normalized by the -total number of atoms in the simulation (NOT the number of atoms in -the compute group) depending on the "thermo_modify -norm"_thermo_modify.html option being used. +elsewhere in the input script. See the doc pages for individual "fix +commands"_fix.html for details of which fixes generate global values. +One particularly useful fix to use in this context is the "fix +ave/time"_fix_ave_time.html command, which calculates time-averages of +global scalar and vector quantities calculated by other +"computes"_compute.html and "fixes"_fix.html. + +Note that some fixes calculate "intensive" global quantities like +timestep size; others calculate "extensive" global quantities like +energy that are summed over all atoms in the fix group. Intensive +quantities are printed directly by thermo_style custom. Extensive +quantites may be normalized by the total number of atoms in the +simulation (NOT the number of atoms in the fix group) depending on the +"thermo_modify norm"_thermo_modify.html option being used. If {f_ID} is used as a keyword, then the scalar quantity calculated by the fix is printed. If {f_ID\[N\]} is used, then the fix must diff --git a/doc/timestep.html b/doc/timestep.html index f28c99f7983072741f29b771024025ae8f73df54..4d6eca3bc969a21e4458130170fc2114a34240ad 100644 --- a/doc/timestep.html +++ b/doc/timestep.html @@ -36,7 +36,8 @@ the outer loop (largest) timestep. </P> <P><B>Related commands:</B> </P> -<P><A HREF = "run.html">run</A>, <A HREF = "run_style.html">run_style</A> respa, <A HREF = "units.html">units</A> +<P><A HREF = "fix_dt_reset.html">fix dt/reset</A>, <A HREF = "run.html">run</A>, +<A HREF = "run_style.html">run_style</A> respa, <A HREF = "units.html">units</A> </P> <P><B>Default:</B> </P> diff --git a/doc/timestep.txt b/doc/timestep.txt index c028a9225d53f3d2dcd92d2a52417015c355feb1..a08f7b483cdc9429aa487b8d39d0c836f11b6047 100644 --- a/doc/timestep.txt +++ b/doc/timestep.txt @@ -33,7 +33,8 @@ the outer loop (largest) timestep. [Related commands:] -"run"_run.html, "run_style"_run_style.html respa, "units"_units.html +"fix dt/reset"_fix_dt_reset.html, "run"_run.html, +"run_style"_run_style.html respa, "units"_units.html [Default:]