diff --git a/doc/Section_howto.html b/doc/Section_howto.html index cbb90b0cb19d8354edab1dba194a214751818068..2506f650e9044632a70201b5f6d598f88a3a91c8 100644 --- a/doc/Section_howto.html +++ b/doc/Section_howto.html @@ -796,18 +796,20 @@ lj/cut</A>. <A NAME = "4_15"></A><H4>4.15 Output from LAMMPS </H4> -<P>There are two basic kinds of LAMMPS output. The first is -thermodynamic output, which is a list of quantities printed every few -timesteps to the screen and logfile. The second is dump files, which +<P>Aside from <A HREF = "restart.html">restart files</A>, there are two basic kinds of +LAMMPS output. The first is <A HREF = "thermo_style.html">thermodynamic output</A>, +which is a list of quantities printed every few timesteps to the +screen and logfile. The second is <A HREF = "dump.html">dump files</A>, which contain snapshots of atoms and various per-atom values and are written at a specified frequency. A simulation prints one set of thermodynamic output; it may generate zero, or one, or multiple dump files. LAMMPS gives you a variety of ways to determine what quantities are computed and printed when thermodynamic info or dump files are output. There are also two fixes which perform time and -spatial averaging of user-defined quantities, fix ave/time and fix -ave/spatial. These produce their own output files and are described -below. +spatial averaging of user-defined quantities, <A HREF = "fix_ave_time.html">fix +ave/time</A> and <A HREF = "fix_ave_spatial.html">fix +ave/spatial</A>. These produce their own output +files and are described below. </P> <P>The frequency and format of thermodynamic output is set by the <A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_style.html">thermo_style</A>, and @@ -830,12 +832,13 @@ the compute is used along with an optional subscript as part of the single scalar value generated by the compute; c_myTemp[2] would output the 2nd vector value. </P> -<P><A HREF = "fix.html">Fixes</A> can also generate values to output with thermodynamic -output, e.g. the energy of an indenter's interaction with the -simulation atoms. These values are accessed via the same format as -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. +<P><A HREF = "fix.html">Fixes</A> can also generate global scalar or vector values +which can be output with thermodynamic output, e.g. the energy of an +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. </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 @@ -846,9 +849,9 @@ variable can be used for thermodynamic output. A variable with name functions (add, exp, etc), atom values (x[N], fx[N]), groups quantities (mass(), vcm(), etc), references to thermodynamic quantities (e.g. temp, volume, etc), or references to other variables -or <A HREF = "compute.html">computes</A>. Thus a variable is the most general way -to define some quantity you want calculated and output with -thermodynamic info. +or <A HREF = "compute.html">computes</A> or <A HREF = "fix.html">fixes</A>. Thus a variable is +the most general way to define some quantity you want calculated and +output with thermodynamic info. </P> <P>Dump file output is specified by the <A HREF = "dump.html">dump</A> and <A HREF = "dump_modify.html">dump_modify</A> commands. There are several @@ -862,34 +865,38 @@ values to be output. <P><A HREF = "compute.html">Computes</A> that generate per-atom values can be accessed by the dump custom command. These are computes that have the word "atom" in their style name, e.g. ke/atom, stress/atom, etc. The -values are accessed as described above: c_myKE or c_myStress[2]. -The <A HREF = "compute_variable_atom.html">compute variable/atom</A> command takes a +values are accessed as c_myKE for a scalar per-atom quantity or as +c_myStress[2] for a component of a vector per-atom quantity. The +<A HREF = "compute_variable_atom.html">compute variable/atom</A> command takes a user-defined atom-style <A HREF = "variable.html">variable</A> as input and calculates its value for each atom. Since this compute can be 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 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 quantites, such as velocity or energy or stress -which can then be output in a dump file. These values are accessed as -describe above, as f_ID or f_ID[N]. +<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, rather they output their +values for thermodynamic or dump output. Instead they output their results directly to a file. </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>. +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. </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 stress. The per-atom quantities can be atom density (mass or number) -or be calculated by a by a <A HREF = "compute.html">compute</A>. They can also be -quantities calculated by <A HREF = "fix_ave_atom.html">fix ave/atom</A>, which means -you are effectively calculating a time average of a spatial average of -a time-averaged per-atom quantity. +or be calculated by a <A HREF = "compute.html">compute</A> or a <A HREF = "fix.html">fix</A>. The +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. </P> <HR> diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt index a3f5a9e9a81297e28577fe29f14c3a684478819a..1a74e6c6ba5cbe0354c78252528d9a322b10cb75 100644 --- a/doc/Section_howto.txt +++ b/doc/Section_howto.txt @@ -789,18 +789,20 @@ lj/cut"_pair_lj.html. 4.15 Output from LAMMPS :link(4_15),h4 -There are two basic kinds of LAMMPS output. The first is -thermodynamic output, which is a list of quantities printed every few -timesteps to the screen and logfile. The second is dump files, which +Aside from "restart files"_restart.html, there are two basic kinds of +LAMMPS output. The first is "thermodynamic output"_thermo_style.html, +which is a list of quantities printed every few timesteps to the +screen and logfile. The second is "dump files"_dump.html, which contain snapshots of atoms and various per-atom values and are written at a specified frequency. A simulation prints one set of thermodynamic output; it may generate zero, or one, or multiple dump files. LAMMPS gives you a variety of ways to determine what quantities are computed and printed when thermodynamic info or dump files are output. There are also two fixes which perform time and -spatial averaging of user-defined quantities, fix ave/time and fix -ave/spatial. These produce their own output files and are described -below. +spatial averaging of user-defined quantities, "fix +ave/time"_fix_ave_time.html and "fix +ave/spatial"_fix_ave_spatial.html. These produce their own output +files and are described below. The frequency and format of thermodynamic output is set by the "thermo"_thermo.html, "thermo_style"_thermo_style.html, and @@ -823,12 +825,13 @@ the compute is used along with an optional subscript as part of the single scalar value generated by the compute; c_myTemp\[2\] would output the 2nd vector value. -"Fixes"_fix.html can also generate values to output with thermodynamic -output, e.g. the energy of an indenter's interaction with the -simulation atoms. These values are accessed via the same format as -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. +"Fixes"_fix.html can also generate global scalar or vector values +which can be output with thermodynamic output, e.g. the energy of an +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. Input script variables of various kinds are defined by the "variable"_variable.html command. All kinds except the atom-style @@ -839,9 +842,9 @@ The variable formula defined in the input script can contain math functions (add, exp, etc), atom values (x\[N\], fx\[N\]), groups quantities (mass(), vcm(), etc), references to thermodynamic quantities (e.g. temp, volume, etc), or references to other variables -or "computes"_compute.html. Thus a variable is the most general way -to define some quantity you want calculated and output with -thermodynamic info. +or "computes"_compute.html or "fixes"_fix.html. Thus a variable is +the most general way to define some quantity you want calculated and +output with thermodynamic info. Dump file output is specified by the "dump"_dump.html and "dump_modify"_dump_modify.html commands. There are several @@ -855,34 +858,38 @@ values to be output. "Computes"_compute.html that generate per-atom values can be accessed by the dump custom command. These are computes that have the word "atom" in their style name, e.g. ke/atom, stress/atom, etc. The -values are accessed as described above: c_myKE or c_myStress\[2\]. -The "compute variable/atom"_compute_variable_atom.html command takes a +values are accessed as c_myKE for a scalar per-atom quantity or as +c_myStress\[2\] for a component of a vector per-atom quantity. The +"compute variable/atom"_compute_variable_atom.html command takes a user-defined atom-style "variable"_variable.html as input and calculates its value for each atom. Since this compute can be 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 values to output to dump files. -For example, the "fix ave/atom"_fix_ave_atom.html command does -time-averaging of atom quantites, such as velocity or energy or stress -which can then be output in a dump file. These values are accessed as -describe above, as f_ID or f_ID\[N\]. +"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, rather they output their +values for thermodynamic or dump output. Instead they output their results directly to a file. 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. +are calculated by a "compute"_compute.html or a "fix"_fix.html. The +compute or fix must generate global scalar or vector quantities. The "fix ave/spatial"_fix_ave_spatial.html command enables spatial-averaging of per-atom quantities like per-atom energy or stress. The per-atom quantities can be atom density (mass or number) -or be calculated by a by a "compute"_compute.html. They can also be -quantities calculated by "fix ave/atom"_fix_ave_atom.html, which means -you are effectively calculating a time average of a spatial average of -a time-averaged per-atom quantity. +or be calculated by a "compute"_compute.html or a "fix"_fix.html. The +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. :line diff --git a/doc/compute.html b/doc/compute.html index bfe35ef64eb0da0b1a93f2dfeaaf43d4d023b23f..3c2b96922801876ae618fff8ca00b2cb44ab42a9 100644 --- a/doc/compute.html +++ b/doc/compute.html @@ -50,6 +50,9 @@ be time-averaged via the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command then output via the <A HREF = "dump.html">dump custom</A> or <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> commands. </P> +<P>See this <A HREF = "Section_howto.html#4_15">howto section</A> for a summary of +various LAMMPS output options. +</P> <P>LAMMPS creates its own global computes for thermodynamic output. Two computes are always created, named "thermo_temp" and "thermo_pressure", as if these commands had been invoked: diff --git a/doc/compute.txt b/doc/compute.txt index 67c53d3be48ea923f1cd115ae4a99a00bbbeb367..2f6b1c2367235615f4abd8dc55d1cf51e64c1d21 100644 --- a/doc/compute.txt +++ b/doc/compute.txt @@ -47,6 +47,9 @@ be time-averaged via the "fix ave/atom"_fix_ave_atom.html command and then output via the "dump custom"_dump.html or "fix ave/spatial"_fix_ave_spatial.html commands. +See this "howto section"_Section_howto.html#4_15 for a summary of +various LAMMPS output options. + LAMMPS creates its own global computes for thermodynamic output. Two computes are always created, named "thermo_temp" and "thermo_pressure", as if these commands had been invoked: diff --git a/doc/dihedral_charmm.html b/doc/dihedral_charmm.html index 809afe4723be55d9d515033ec42b49610928f510..668b6e759e50b97406e45fc542c6b194e06c8710 100644 --- a/doc/dihedral_charmm.html +++ b/doc/dihedral_charmm.html @@ -43,7 +43,7 @@ or <A HREF = "read_restart.html">read_restart</A> commands: </UL> <P>The weighting factor is applied to pairwise interaction between the 1st and 4th atoms in the dihedral. Note that this weighting factor is -unrelated to the weighting factor specified by the <A HREF = "doc/special_bonds.html">special +unrelated to the weighting factor specified by the <A HREF = "special_bonds.html">special bonds</A> command which applies to all 1-4 interactions in the system. </P> diff --git a/doc/dihedral_charmm.txt b/doc/dihedral_charmm.txt index c9aefa7266d8a0e231145914894648e7b196ea7c..cf1531e770f854df36642b4218ff86df0424adc1 100644 --- a/doc/dihedral_charmm.txt +++ b/doc/dihedral_charmm.txt @@ -41,7 +41,7 @@ weighting factor (0.0 to 1.0) :ul The weighting factor is applied to pairwise interaction between the 1st and 4th atoms in the dihedral. Note that this weighting factor is unrelated to the weighting factor specified by the "special -bonds"_doc/special_bonds.html command which applies to all 1-4 +bonds"_special_bonds.html command which applies to all 1-4 interactions in the system. For CHARMM force fields, the special_bonds 1-4 weighting factor should diff --git a/doc/fix.html b/doc/fix.html index c6d1437fa2e96aa18d5b06870a448b73fa9bff49..ba7101e40f0643eb10b11d5d0186ac1721e10aed 100644 --- a/doc/fix.html +++ b/doc/fix.html @@ -63,6 +63,14 @@ made to the old fix via the <A HREF = "fix_modify.html">fix_modify</A> command. <P>The <A HREF = "fix_modify.html">fix modify</A> command allows settings for some fixes to be reset. See the doc page for individual fixes for details. </P> +<P>Some fixes calculate a global scalar or vector quantity which can be +accessed by various output commands, including +<A HREF = "variable.html">variables</A>, <A HREF = "thermo_style.html">thermo_style custom</A>, +and <A HREF = "fix_ave_time.html">fix ave/time</A>. See this <A HREF = "Section_howto.html#4_15">howto +section</A> for a summary of various LAMMPS +output options. See the doc pages for individual fixes for info on +which ones calculate these quantities. +</P> <P>Some fixes store an internal "state" which is written to binary restart files via the <A HREF = "restart.html">restart</A> or <A HREF = "write_restart.html">write_restart</A> commands. This allows the fix to diff --git a/doc/fix.txt b/doc/fix.txt index dff6e087e97acde82677a72bacc306ebc18d9c4b..52819123814807a8ed9c544d44d38de0fe49d118 100644 --- a/doc/fix.txt +++ b/doc/fix.txt @@ -60,6 +60,14 @@ made to the old fix via the "fix_modify"_fix_modify.html command. The "fix modify"_fix_modify.html command allows settings for some fixes to be reset. See the doc page for individual fixes for details. +Some fixes calculate a global scalar or vector quantity which can be +accessed by various output commands, including +"variables"_variable.html, "thermo_style custom"_thermo_style.html, +and "fix ave/time"_fix_ave_time.html. See this "howto +section"_Section_howto.html#4_15 for a summary of various LAMMPS +output options. See the doc pages for individual fixes for info on +which ones calculate these quantities. + Some fixes store an internal "state" which is written to binary restart files via the "restart"_restart.html or "write_restart"_write_restart.html commands. This allows the fix to diff --git a/doc/fix_ave_time.html b/doc/fix_ave_time.html index cd318ed1596edf925b517cbe2ac943a04762cf96..2fb477ba4445b3f21e536b28b028bafe69a6e7b2 100644 --- a/doc/fix_ave_time.html +++ b/doc/fix_ave_time.html @@ -13,43 +13,51 @@ </H3> <P><B>Syntax:</B> </P> -<PRE>fix ID group-ID ave/time Nevery Nrepeat Nfreq compute-ID flag file +<PRE>fix ID group-ID ave/time Nevery Nrepeat Nfreq style ID flag file </PRE> <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command <LI>ave/time = style name of this fix command <LI>Nevery = calculate property every this many timesteps <LI>Nrepeat = # of times to repeat the Nevery calculation before averaging <LI>Nfreq = timestep frequency at which the average value is written to file -<LI>compute-ID = ID of compute that performs the calculation +<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 </UL> <P><B>Examples:</B> </P> -<PRE>fix 1 all ave/time 100 5 1000 myTemp 0 temp.stats +<PRE>fix 1 all ave/time 100 5 1000 compute myTemp 0 temp.stats +</PRE> +<PRE>fix 1 all ave/time 1 100 1000 fix indenter 0 temp.indent </PRE> <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 any "compute" entity in LAMMPS which -calculates a global quantity such as a temperature or pressure. -Per-atom computes cannot be used with this fix. -</P> -<P>The <I>compute-ID</I> specifies a <A HREF = "compute.html">compute</A> which calculates -the desired property. The compute must be a "global" compute that -calculates one or more global properties rather than a "per-atom" -compute. The compute can be previously defined in the input script. -Or it can be a compute defined by <A HREF = "thermo_style.html">thermodynamic +This 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 +ave/atom</A> commands. +</P> +<P>For style <I>compute</I> the <I>ID</I> specifies a <A HREF = "compute.html">compute</A> which +calculates the desired property. The compute must be a "global" +compute that calculates one or more global properties rather than a +"per-atom" compute. The fix must be previously defined in the input +script. Or it can be a compute defined by <A HREF = "thermo_style.html">thermodynamic output</A> or other fixes such as <A HREF = "fix_nvt.html">fix nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>. Users -can also write code for their own compute styles and <A HREF = "Section_modify.html">add them to +can write code for their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>. </P> -<P>In all these cases, the fix ave/time command uses the global scalar or -vector calculated by the compute. See the <A HREF = "fix_ave_spatial.html">fix -ave/spatial</A> command if you wish to average -spatially, e.g. via a compute that calculates per-atom quantities. +<P>For style <I>fix</I> the <I>ID</I> specifies a <A HREF = "fix.html">fix</A> which calculates +the desired property. The fix must calculate a global scalar or +vector quantity, which only a few fixes do. See the doc page for +individual fix commands for details. The fix must be previously +defined in the input script. Users can write code for their own fix +styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>. </P> <P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify how the property will be time-averaged. The final averaged value(s) are @@ -61,22 +69,23 @@ final average written to the file on timestep 100. Similary for timesteps 190,192,194,196,198,200 on timestep 200, etc. </P> <P>The <I>flag</I> argument chooses whether the scalar and/or vector -calculation of the compute is invoked. The former computes a single -global value. The latter computes N global values, where N is defined -by the compute, e.g. 6 pressure tensor components. In the vector -case, each of the N values is averaged independently and N values are -written to the file at each output. -</P> -<P>Since the calculation is performed by the compute which stores its own -"group" definition, the group specified for this fix is ignored. -</P> -<P>If the compute calculates pressure, it will cause the force -computations performed by LAMMPS (pair, bond, angle, etc) to calculate -virial terms each Nevery timesteps. If this is more frequent than -thermodynamic output, this adds extra cost to a simulation. However, -if a constant pressure simulation is being run (<A HREF = "fix_npt.html">fix npt</A> -or <A HREF = "fix_nph.html">fix nph</A>), LAMMPS is already calculating virial terms -for the pressure every timestep. +calculation of the compute or fix is invoked. The former computes a +single global value. The latter computes N global values, where N is +defined by the compute or fix, e.g. 6 pressure tensor components. In +the vector case, each of the N values is averaged independently and N +values are written to the file at each output. +</P> +<P>Since the calculation is performed by the compute or fix which stores +its own "group" definition, the group specified for with the fix +ave/time command is ignored. +</P> +<P>If the style is <I>compute</I> and the compute calculates pressure, it will +cause the force computations performed by LAMMPS (pair, bond, angle, +etc) to calculate virial terms each Nevery timesteps. If this is more +frequent than thermodynamic output, this adds extra cost to a +simulation. However, if a constant pressure simulation is being run +(<A HREF = "fix_npt.html">fix npt</A> or <A HREF = "fix_nph.html">fix nph</A>), LAMMPS is already +calculating virial terms for the pressure every timestep. </P> <P><B>Restart, fix_modify, thermo output, run start/stop, minimize info:</B> </P> @@ -92,7 +101,8 @@ minimization</A>. </P> <P><B>Related commands:</B> </P> -<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> +<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix +ave/spatial</A> </P> <P><B>Default:</B> none </P> diff --git a/doc/fix_ave_time.txt b/doc/fix_ave_time.txt index e603c3019c265424a88a5d5393ab1e58d5ca3ac9..085983ee0951fc8436b07a184c304c1bd42bf282 100644 --- a/doc/fix_ave_time.txt +++ b/doc/fix_ave_time.txt @@ -10,43 +10,50 @@ fix ave/time command :h3 [Syntax:] -fix ID group-ID ave/time Nevery Nrepeat Nfreq compute-ID flag file :pre +fix ID group-ID ave/time Nevery Nrepeat Nfreq style ID flag file :pre ID, group-ID are documented in "fix"_fix.html command ave/time = style name of this fix command Nevery = calculate property every this many timesteps Nrepeat = # of times to repeat the Nevery calculation before averaging Nfreq = timestep frequency at which the average value is written to file -compute-ID = ID of compute that performs the calculation +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 [Examples:] -fix 1 all ave/time 100 5 1000 myTemp 0 temp.stats :pre +fix 1 all ave/time 100 5 1000 compute myTemp 0 temp.stats :pre +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 any "compute" entity in LAMMPS which -calculates a global quantity such as a temperature or pressure. -Per-atom computes cannot be used with this fix. - -The {compute-ID} specifies a "compute"_compute.html which calculates -the desired property. The compute must be a "global" compute that -calculates one or more global properties rather than a "per-atom" -compute. The compute can be previously defined in the input script. -Or it can be a compute defined by "thermodynamic +This 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 +ave/atom"_fix_ave_atom.html commands. + +For style {compute} the {ID} specifies a "compute"_compute.html which +calculates the desired property. The compute must be a "global" +compute that calculates one or more global properties rather than a +"per-atom" compute. The fix must be previously defined in the input +script. Or it can be a compute defined by "thermodynamic output"_thermo_style.html or other fixes such as "fix nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html. Users -can also write code for their own compute styles and "add them to +can write code for their own compute styles and "add them to LAMMPS"_Section_modify.html. -In all these cases, the fix ave/time command uses the global scalar or -vector calculated by the compute. See the "fix -ave/spatial"_fix_ave_spatial.html command if you wish to average -spatially, e.g. via a compute that calculates per-atom quantities. +For style {fix} the {ID} specifies a "fix"_fix.html which calculates +the desired property. The fix must calculate a global scalar or +vector quantity, which only a few fixes do. See the doc page for +individual fix commands for details. The fix must be previously +defined in the input script. Users can write code for their own fix +styles and "add them to LAMMPS"_Section_modify.html. The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify how the property will be time-averaged. The final averaged value(s) are @@ -58,22 +65,23 @@ final average written to the file on timestep 100. Similary for timesteps 190,192,194,196,198,200 on timestep 200, etc. The {flag} argument chooses whether the scalar and/or vector -calculation of the compute is invoked. The former computes a single -global value. The latter computes N global values, where N is defined -by the compute, e.g. 6 pressure tensor components. In the vector -case, each of the N values is averaged independently and N values are -written to the file at each output. - -Since the calculation is performed by the compute which stores its own -"group" definition, the group specified for this fix is ignored. - -If the compute calculates pressure, it will cause the force -computations performed by LAMMPS (pair, bond, angle, etc) to calculate -virial terms each Nevery timesteps. If this is more frequent than -thermodynamic output, this adds extra cost to a simulation. However, -if a constant pressure simulation is being run ("fix npt"_fix_npt.html -or "fix nph"_fix_nph.html), LAMMPS is already calculating virial terms -for the pressure every timestep. +calculation of the compute or fix is invoked. The former computes a +single global value. The latter computes N global values, where N is +defined by the compute or fix, e.g. 6 pressure tensor components. In +the vector case, each of the N values is averaged independently and N +values are written to the file at each output. + +Since the calculation is performed by the compute or fix which stores +its own "group" definition, the group specified for with the fix +ave/time command is ignored. + +If the style is {compute} and the compute calculates pressure, it will +cause the force computations performed by LAMMPS (pair, bond, angle, +etc) to calculate virial terms each Nevery timesteps. If this is more +frequent than thermodynamic output, this adds extra cost to a +simulation. However, if a constant pressure simulation is being run +("fix npt"_fix_npt.html or "fix nph"_fix_nph.html), LAMMPS is already +calculating virial terms for the pressure every timestep. [Restart, fix_modify, thermo output, run start/stop, minimize info:] @@ -89,6 +97,7 @@ minimization"_minimize.html. [Related commands:] -"compute"_compute.html, "fix ave/spatial"_fix_ave_spatial.html +"compute"_compute.html, "fix ave/atom"_fix_ave_atom.html, "fix +ave/spatial"_fix_ave_spatial.html [Default:] none diff --git a/doc/fix_indent.html b/doc/fix_indent.html index 27605132acd5e1e6e20f5b8ac161a54dd823661e..56301f63640e227760edc240a6972dcb4545ff0a 100644 --- a/doc/fix_indent.html +++ b/doc/fix_indent.html @@ -105,10 +105,9 @@ the system's potential energy as part of <A HREF = "thermo_style.html">thermodyn output</A>. The energy of each particle interacting with the indenter is K/3 (r - R)^3. </P> -<P>The atom/indenter interaction energy can be printed as part of -thermodynamic output via the keyword f_ID, where ID is the fix-ID of -this fix. See the <A HREF = "thermo_style.html">thermo_style custom</A> command for -details. +<P>This fix computes a scalar energy and a 3-vector of forces (on the +indenter), which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>This fix can adjust the indenter position and radius over multiple runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> diff --git a/doc/fix_indent.txt b/doc/fix_indent.txt index 2186996d84ce5980e985bfcc3dcd4ee34ebec4ee..232f0a6f426f675dad12d2a17950d26f4451c5e6 100644 --- a/doc/fix_indent.txt +++ b/doc/fix_indent.txt @@ -96,10 +96,9 @@ the system's potential energy as part of "thermodynamic output"_thermo_style.html. The energy of each particle interacting with the indenter is K/3 (r - R)^3. -The atom/indenter interaction energy can be printed as part of -thermodynamic output via the keyword f_ID, where ID is the fix-ID of -this fix. See the "thermo_style custom"_thermo_style.html command for -details. +This fix computes a scalar energy and a 3-vector of forces (on the +indenter), which can be accessed by various "output +commands"_Section_howto.html#4_15. This fix can adjust the indenter position and radius over multiple runs, using the {start} and {stop} keywords of the "run"_run.html diff --git a/doc/fix_nph.html b/doc/fix_nph.html index 1126337099c05473d36dabc289526013d5c93d9a..0c4e9a6c33ea0e18d2883ae600a4d7638c1f9ef4 100644 --- a/doc/fix_nph.html +++ b/doc/fix_nph.html @@ -168,9 +168,9 @@ fix to add the energy change induced by Nose/Hoover barostatting to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -<A HREF = "thermo_style.html">thermo_style custom</A> command for details. +<P>The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>This fix can ramp its target pressure over multiple runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the diff --git a/doc/fix_nph.txt b/doc/fix_nph.txt index 1688ea9f8191bd676883580e847e72b70a43e758..3e9a170b25898ce7ffca721f2d5ce2c6ccb70775 100644 --- a/doc/fix_nph.txt +++ b/doc/fix_nph.txt @@ -158,9 +158,9 @@ fix to add the energy change induced by Nose/Hoover barostatting to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -"thermo_style custom"_thermo_style.html command for details. +The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various "output +commands"_Section_howto.html#4_15. This fix can ramp its target pressure over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the diff --git a/doc/fix_npt.html b/doc/fix_npt.html index fd7b031c98f3bc0665a71e005d35f9be20057709..c40ce4c25b0d7ea1f0a974b1b989ab28f251bd9d 100644 --- a/doc/fix_npt.html +++ b/doc/fix_npt.html @@ -171,9 +171,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting and barostatting to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -<A HREF = "thermo_style.html">thermo_style custom</A> command for details. +<P>The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>This fix can ramp its target temperature and pressure over multiple runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> diff --git a/doc/fix_npt.txt b/doc/fix_npt.txt index 2f3244b9b5525bb26b5ceb59fa05611d14a411b7..ba2471c4a58e2e968bf728687faa25199553b78d 100644 --- a/doc/fix_npt.txt +++ b/doc/fix_npt.txt @@ -160,9 +160,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting and barostatting to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -"thermo_style custom"_thermo_style.html command for details. +The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various "output +commands"_Section_howto.html#4_15. This fix can ramp its target temperature and pressure over multiple runs, using the {start} and {stop} keywords of the "run"_run.html diff --git a/doc/fix_npt_asphere.html b/doc/fix_npt_asphere.html index b85d70acdc7f01d7227fe45578849efc21652421..6e11cd5018b20248c019349babb5a78c9ad35c97 100644 --- a/doc/fix_npt_asphere.html +++ b/doc/fix_npt_asphere.html @@ -172,9 +172,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting and barostatting to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -<A HREF = "thermo_style.html">thermo_style custom</A> command for details. +<P>The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>This fix can ramp its target temperature and pressure over multiple runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> diff --git a/doc/fix_npt_asphere.txt b/doc/fix_npt_asphere.txt index 745259154de774f95fa920788db7750761410d78..011191b05c35ee925cd47da218bdd28fc6c6ffa4 100755 --- a/doc/fix_npt_asphere.txt +++ b/doc/fix_npt_asphere.txt @@ -161,9 +161,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting and barostatting to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -"thermo_style custom"_thermo_style.html command for details. +The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various "output +commands"_Section_howto.html#4_15. This fix can ramp its target temperature and pressure over multiple runs, using the {start} and {stop} keywords of the "run"_run.html diff --git a/doc/fix_nvt.html b/doc/fix_nvt.html index 2238ac8095f86fd6e400df38a60eda273fc1dee3..64f1273ea61ef7ea42246e8a5eb632c46f81beec 100644 --- a/doc/fix_nvt.html +++ b/doc/fix_nvt.html @@ -99,9 +99,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -<A HREF = "thermo_style.html">thermo_style custom</A> command for details. +<P>The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>This fix can ramp its target temperature over multiple runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the diff --git a/doc/fix_nvt.txt b/doc/fix_nvt.txt index 08350114f1eb808993c0ff9d4df4bc52cef931db..c43ff8a28fbda49f78d300cad1b449b78a38d2b9 100644 --- a/doc/fix_nvt.txt +++ b/doc/fix_nvt.txt @@ -90,9 +90,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -"thermo_style custom"_thermo_style.html command for details. +The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various "output +commands"_Section_howto.html#4_15. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the diff --git a/doc/fix_nvt_asphere.html b/doc/fix_nvt_asphere.html index 5da14c27bcee8ad72c75f0073c6d4065263e3438..9b0f0efb63238d91e84489e1edf226f424c9f845 100644 --- a/doc/fix_nvt_asphere.html +++ b/doc/fix_nvt_asphere.html @@ -100,9 +100,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -<A HREF = "thermo_style.html">thermo_style custom</A> command for details. +<P>The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>This fix can ramp its target temperature over multiple runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the diff --git a/doc/fix_nvt_asphere.txt b/doc/fix_nvt_asphere.txt index 84343089a13019ff88a60ea545da391343110233..8a1a8fc4c109fe4bde3bac01786f085a6402a8af 100755 --- a/doc/fix_nvt_asphere.txt +++ b/doc/fix_nvt_asphere.txt @@ -91,9 +91,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -"thermo_style custom"_thermo_style.html command for details. +The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various "output +commands"_Section_howto.html#4_15. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the diff --git a/doc/fix_nvt_sllod.html b/doc/fix_nvt_sllod.html index 493b6afbb874cdf4f4a0eb5e9e9d4b57f27df072..6a9918bf4d06b7c0604c62d7ac8a15aabae5f59c 100644 --- a/doc/fix_nvt_sllod.html +++ b/doc/fix_nvt_sllod.html @@ -126,9 +126,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -<A HREF = "thermo_style.html">thermo_style custom</A> command for details. +<P>The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>This fix can ramp its target temperature over multiple runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the diff --git a/doc/fix_nvt_sllod.txt b/doc/fix_nvt_sllod.txt index 8bbf55a4e10514fd842f99a1f1af0d12fb540f39..416970e5b0ef01e82eb63c8724043f3b1274a7e0 100644 --- a/doc/fix_nvt_sllod.txt +++ b/doc/fix_nvt_sllod.txt @@ -117,9 +117,9 @@ fix to add the energy change induced by Nose/Hoover thermostatting to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The energy change can be printed as part of thermodynamic output via -the keyword f_ID, where ID is the fix-ID of this fix. See the -"thermo_style custom"_thermo_style.html command for details. +The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various "output +commands"_Section_howto.html#4_15. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the diff --git a/doc/fix_orient_fcc.html b/doc/fix_orient_fcc.html index 66fc8f7856756b4d8185b406b55edc9e61e5e491..1a8cc1cf40044b2434143f1fc6cd5429b329ed21 100644 --- a/doc/fix_orient_fcc.html +++ b/doc/fix_orient_fcc.html @@ -126,10 +126,9 @@ fix to add the potential energy of atom interactions with the grain boundary driving force to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The atom/grain-boundary interaction energy can be printed as part of -thermodynamic output via the keyword f_ID, where ID is the fix-ID of -this fix. See the <A HREF = "thermo_style.html">thermo_style custom</A> command for -details. +<P>The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>No parameter of this fix can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command. This fix is not invoked during <A HREF = "minimize.html">energy diff --git a/doc/fix_orient_fcc.txt b/doc/fix_orient_fcc.txt index 2f586125c5583cab6f455ebc898d560814c3b5ba..6385b1870eb3d7060ac96567ca69a5043604c1eb 100644 --- a/doc/fix_orient_fcc.txt +++ b/doc/fix_orient_fcc.txt @@ -123,10 +123,9 @@ fix to add the potential energy of atom interactions with the grain boundary driving force to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The atom/grain-boundary interaction energy can be printed as part of -thermodynamic output via the keyword f_ID, where ID is the fix-ID of -this fix. See the "thermo_style custom"_thermo_style.html command for -details. +The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various "output +commands"_Section_howto.html#4_15. No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. This fix is not invoked during "energy diff --git a/doc/fix_setforce.html b/doc/fix_setforce.html index 1d68b32c0e9154adc39bbc56f91abc128fe23bdb..9b3f905102a48808b8a53aba0a556126a2e1e7de 100644 --- a/doc/fix_setforce.html +++ b/doc/fix_setforce.html @@ -41,15 +41,10 @@ alter the force component in that dimension. files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this fix. </P> -<P>The total vector force on the group of atoms before it is reset is -stored by the fix and its components can be printed as part of -thermodynamic output via the keywords f_ID[N] where ID is the fix-ID -of this fix and N = 1,2,3. See the <A HREF = "thermo_style.html">thermo_style -custom</A> command for details. Note that the fix -stores the total force on the group of atoms, but the printed value -may be normalized by the total number of atoms in the simulation -depending on the <A HREF = "thermo_modify.html">thermo_modify norm</A> option being -used. +<P>This fix computes a 3-vector of forces, which can be accessed by +various <A HREF = "Section_howto.html#4_15">output commands</A>. This is the total +force on the group of atoms before the forces on individual atoms are +reset by the fix. </P> <P>No parameter of this fix can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command. diff --git a/doc/fix_setforce.txt b/doc/fix_setforce.txt index 6c2180792a2292484f18ca37a39365fef7974b51..29d12fe1523d1710c9361b54adab041e233b0abd 100644 --- a/doc/fix_setforce.txt +++ b/doc/fix_setforce.txt @@ -38,15 +38,10 @@ No information about this fix is written to "binary restart files"_restart.html. None of the "fix_modify"_fix_modify.html options are relevant to this fix. -The total vector force on the group of atoms before it is reset is -stored by the fix and its components can be printed as part of -thermodynamic output via the keywords f_ID\[N\] where ID is the fix-ID -of this fix and N = 1,2,3. See the "thermo_style -custom"_thermo_style.html command for details. Note that the fix -stores the total force on the group of atoms, but the printed value -may be normalized by the total number of atoms in the simulation -depending on the "thermo_modify norm"_thermo_modify.html option being -used. +This fix computes a 3-vector of forces, which can be accessed by +various "output commands"_Section_howto.html#4_15. This is the total +force on the group of atoms before the forces on individual atoms are +reset by the fix. No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. diff --git a/doc/fix_temp_rescale.html b/doc/fix_temp_rescale.html index 8ddffc5bb062028cff4d8b8668a17e022337bd7e..bfc8b8d13987485b8a58fde94159ea66e09e3970 100644 --- a/doc/fix_temp_rescale.html +++ b/doc/fix_temp_rescale.html @@ -111,8 +111,11 @@ fix to add the energy change implied by a velocity rescaling to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. Note that because this fix is invoked every N steps and thermodynamic info is printed every M steps, that -unless M is a multiple of N, the energy contribution will not be for -the current timestep. +unless M is a multiple of N, the energy contribution will be zero. +</P> +<P>The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>The energy change can be printed as part of thermodynamic output via the keyword f_ID, where ID is the fix-ID of this fix. See the diff --git a/doc/fix_temp_rescale.txt b/doc/fix_temp_rescale.txt index d56eea6968fedad0d4841c4fb837daf8cca12a47..c0bdf97db7942f487effcc895f85b1c554826687 100644 --- a/doc/fix_temp_rescale.txt +++ b/doc/fix_temp_rescale.txt @@ -107,8 +107,11 @@ fix to add the energy change implied by a velocity rescaling to the system's potential energy as part of "thermodynamic output"_thermo_style.html. Note that because this fix is invoked every N steps and thermodynamic info is printed every M steps, that -unless M is a multiple of N, the energy contribution will not be for -the current timestep. +unless M is a multiple of N, the energy contribution will be zero. + +The potential energy change due to this fix is stored as a scalar +quantity, which can be accessed by various "output +commands"_Section_howto.html#4_15. The energy change can be printed as part of thermodynamic output via the keyword f_ID, where ID is the fix-ID of this fix. See the diff --git a/doc/fix_wall_lj126.html b/doc/fix_wall_lj126.html index 46dae8478f7222f70250badc3e9e9450ab004d04..3ddf4952c03750ca10a3f1eca14b93a65e816d46 100644 --- a/doc/fix_wall_lj126.html +++ b/doc/fix_wall_lj126.html @@ -54,10 +54,9 @@ fix to add the energy of interaction between atoms and the wall to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The atom/wall interaction energy can be printed as part of -thermodynamic output via the keyword f_ID, where ID is the fix-ID of -this fix. See the <A HREF = "thermo_style.html">thermo_style custom</A> command for -details. +<P>This fix computes a scalar energy and a 3-vector of forces (on the +wall), which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>No parameter of this fix can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command. diff --git a/doc/fix_wall_lj126.txt b/doc/fix_wall_lj126.txt index 3bb4f103370ba33e672510ccfbd74dccfeb35261..2b5137860112ae29ef1917fdf09d0574e6f871c6 100644 --- a/doc/fix_wall_lj126.txt +++ b/doc/fix_wall_lj126.txt @@ -51,10 +51,9 @@ fix to add the energy of interaction between atoms and the wall to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The atom/wall interaction energy can be printed as part of -thermodynamic output via the keyword f_ID, where ID is the fix-ID of -this fix. See the "thermo_style custom"_thermo_style.html command for -details. +This fix computes a scalar energy and a 3-vector of forces (on the +wall), which can be accessed by various "output +commands"_Section_howto.html#4_15. No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. diff --git a/doc/fix_wall_lj93.html b/doc/fix_wall_lj93.html index 116fa5ddeff88f22b9b5c930d6dcef4b4ac4d992..d0f9f6d744e87fe410ffa7f38e4fe7a240dbd34e 100644 --- a/doc/fix_wall_lj93.html +++ b/doc/fix_wall_lj93.html @@ -55,10 +55,9 @@ fix to add the energy of interaction between atoms and the wall to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>. </P> -<P>The atom/wall interaction energy can be printed as part of -thermodynamic output via the keyword f_ID, where ID is the fix-ID of -this fix. See the <A HREF = "thermo_style.html">thermo_style custom</A> command for -details. +<P>This fix computes a scalar energy and a 3-vector of forces (on the +wall), which can be accessed by various <A HREF = "Section_howto.html#4_15">output +commands</A>. </P> <P>No parameter of this fix can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command. diff --git a/doc/fix_wall_lj93.txt b/doc/fix_wall_lj93.txt index 49fb34872ab56110ee8e319ee4e5a40947faaf9d..3807aead2334caf59842d8dc1c98b11fa8f38030 100644 --- a/doc/fix_wall_lj93.txt +++ b/doc/fix_wall_lj93.txt @@ -52,10 +52,9 @@ fix to add the energy of interaction between atoms and the wall to the system's potential energy as part of "thermodynamic output"_thermo_style.html. -The atom/wall interaction energy can be printed as part of -thermodynamic output via the keyword f_ID, where ID is the fix-ID of -this fix. See the "thermo_style custom"_thermo_style.html command for -details. +This fix computes a scalar energy and a 3-vector of forces (on the +wall), which can be accessed by various "output +commands"_Section_howto.html#4_15. No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. diff --git a/doc/run.html b/doc/run.html index 1d48c2996243fdb6daeaa596d811b27280b68fc4..8ec9405480c283f12b29d3af37f5f2b8e8f4823f 100644 --- a/doc/run.html +++ b/doc/run.html @@ -48,7 +48,7 @@ run 100000 every 1000 NULL </P> <P>Run or continue dynamics for a specified number of timesteps. </P> -<P>When the <A HREF = "doc/run_style.html">run style</A> is <I>respa</I>, N refers to outer +<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, N refers to outer loop (largest) timesteps. </P> <P>A value of N = 0 is acceptable; only the thermodynamics of the system diff --git a/doc/run.txt b/doc/run.txt index a53cdc34d3cdcb448556a3255f79be9438f4ee10..bb09ef529fd55258ede1f8e0b7aa224cd036665c 100644 --- a/doc/run.txt +++ b/doc/run.txt @@ -41,7 +41,7 @@ run 100000 every 1000 NULL :pre Run or continue dynamics for a specified number of timesteps. -When the "run style"_doc/run_style.html is {respa}, N refers to outer +When the "run style"_run_style.html is {respa}, N refers to outer loop (largest) timesteps. A value of N = 0 is acceptable; only the thermodynamics of the system diff --git a/doc/thermo_style.html b/doc/thermo_style.html index 4d0c7948788c71b73b82a36a41f1f4655275ef55..5a03705167355cc6e1aef71e83aa467e370e8838 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -200,33 +200,44 @@ timesteps), where N is the value set by the <I>window</I> option of the </P> <HR> -<P>The <I>c_ID</I> and <I>c_ID[N]</I> keywords allow scalar or vector quantities -calculated by a compute to be output. The ID in the keyword should be -replaced by the actual ID of the compute that has 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. +<P>The <I>c_ID</I> and <I>c_ID[N]</I> keywords allow global scalar or vector +quantities calculated by a compute to be output. The ID in the +keyword should be replaced by the actual ID of the compute that has +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 computes +typically calculate global quantities that are summed over all atoms +in the compute group. However the value printed by thermo_style +custom may be normalized by the total number of atoms in the +simulation 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 N in the range -from 1-M will print the Nth component of the M-length vector -calculated by the compute. See the doc pages for individual compute -styles for info on what these quantities are. -</P> -<P>The <I>f_ID</I> and <I>f_ID[N]</I> keywords allow 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. +the compute is printed. If <I>c_ID[N]</I> is used, then the compute must +calculate a vector quantity and N must be an index from 1 to M where M +is the length of the vector calculated by the compute. See the doc +pages for individual compute styles for info on what these quantities +are. +</P> +<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 fixes typically calculate +global quantities that are summed over all atoms in the fix group. +However the value printed by thermo_style custom may be normalized by +the total number of atoms in the simulation 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 N in the range from -1-M will print the Nth component of the M-length vector calculated by -the fix. See the doc pages for individual fix styles for info on what -these quantities are. For fixes that compute a contribution to the -potential energy of the system, the scalar quantity f_ID is typically -that quantity. +the fix is printed. If <I>f_ID[N]</I> is used, then the fix must +calculate a vector quantity and N must be an index from 1 to M where M +is the length of the vector calculated by the fix. See the doc pages +for individual fix styles for info on which fixes calculate these +global quantities and what they quantities are. For fixes that +compute a contribution to the potential energy of the system, the +scalar quantity f_ID is typically that quantity. </P> <P>The <I>v_name</I> keyword allow the current value of a variable to be output. The name in the keyword should be replaced by the actual namd diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index 8a5c4efc2f60c74a0c70065a6667f12e5e362195..9216d24252693cd681768584f72a747b2781fb46 100644 --- a/doc/thermo_style.txt +++ b/doc/thermo_style.txt @@ -194,33 +194,44 @@ timesteps), where N is the value set by the {window} option of the :line -The {c_ID} and {c_ID\[N\]} keywords allow scalar or vector quantities -calculated by a compute to be output. The ID in the keyword should be -replaced by the actual ID of the compute that has 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. +The {c_ID} and {c_ID\[N\]} keywords allow global scalar or vector +quantities calculated by a compute to be output. The ID in the +keyword should be replaced by the actual ID of the compute that has +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 computes +typically calculate global quantities that are summed over all atoms +in the compute group. However the value printed by thermo_style +custom may be normalized by the total number of atoms in the +simulation 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 N in the range -from 1-M will print the Nth component of the M-length vector -calculated by the compute. See the doc pages for individual compute -styles for info on what these quantities are. - -The {f_ID} and {f_ID\[N\]} keywords allow 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. +the compute is printed. If {c_ID\[N\]} is used, then the compute must +calculate a vector quantity and N must be an index from 1 to M where M +is the length of the vector calculated by the compute. See the doc +pages for individual compute styles for info on what these quantities +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 fixes typically calculate +global quantities that are summed over all atoms in the fix group. +However the value printed by thermo_style custom may be normalized by +the total number of atoms in the simulation 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 N in the range from -1-M will print the Nth component of the M-length vector calculated by -the fix. See the doc pages for individual fix styles for info on what -these quantities are. For fixes that compute a contribution to the -potential energy of the system, the scalar quantity f_ID is typically -that quantity. +the fix is printed. If {f_ID\[N\]} is used, then the fix must +calculate a vector quantity and N must be an index from 1 to M where M +is the length of the vector calculated by the fix. See the doc pages +for individual fix styles for info on which fixes calculate these +global quantities and what they quantities are. For fixes that +compute a contribution to the potential energy of the system, the +scalar quantity f_ID is typically that quantity. The {v_name} keyword allow the current value of a variable to be output. The name in the keyword should be replaced by the actual namd diff --git a/doc/variable.html b/doc/variable.html index 19fcaf887befc45b6fb658d60ef1ee86b48c5165..42582fd3f474900c542fbd1964ebd2d9799e7ff4 100644 --- a/doc/variable.html +++ b/doc/variable.html @@ -39,6 +39,7 @@ vx[], vy[], vz[], fx[], fy[], fz[] compute references = c_ID[0], c_ID[N] + fix references = f_ID[0], f_ID[N] other variables = v_abc, v_x, etc </PRE> @@ -211,6 +212,7 @@ variables; the syntax of Atom vector references is different. <TR><TD >Atom vectors for <I>equal</I></TD><TD > mass[N], x[N], y[N], z[N], vx[N], vy[N], vz[N], fx[N], fy[N], fz[N]</TD></TR> <TR><TD >Atom vectors for <I>atom</I></TD><TD > mass[], x[], y[], z[], vx[], vy[], vz[], fx[], fy[], fz[]</TD></TR> <TR><TD >Compute references</TD><TD > c_ID[0], c_ID[N]</TD></TR> +<TR><TD >Fix references</TD><TD > f_ID[0], f_ID[N]</TD></TR> <TR><TD >Other variables</TD><TD > v_abc, v_x, etc </TD></TR></TABLE></DIV> @@ -252,9 +254,26 @@ per-atom quantities calculated by a compute cannot be accessed this way, but only global scalar or vector quantities. </P> <P>If <I>c_ID[0]</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 N -in the range from 1-M will print the Mth component of the N-length -vector calculated by the compute. +calculated by the compute is used. If <I>c_ID[N]</I> is used, then one +component of the vector quantity calculated by the compute is used. N +should be an integer from 1-M, where M is the length of the vector +calculated by the compute. +</P> +<P>Fix references access scalar or vector quantities calculated by a +<A HREF = "fix.html">fix</A>. See the doc pages for individual fixes to see which +ones compute a scalar or vector quantity. Since the fix may not be +invoked every timestep and compute its quantities, you should insure +the variable is only evaluated on appropriate timesteps. The ID in +the reference should be replaced by the actual ID of the fix defined +elsewhere in the input script. See the <A HREF = "fix.html">fix</A> command for +details. Note that per-atom quantities calculated by a fix cannot be +accessed this way, but only global scalar or vector quantities. +</P> +<P>If <I>f_ID[0]</I> is used as a keyword, then the scalar quantity +calculated by the fix is used. If <I>f_ID[N]</I> is used, then one +component of the vector quantity calculated by the fix is used. N +should be an integer from 1-M, where M is the length of the vector +calculated by the fix. </P> <P>The current values of other variables can be accessed by prepending a "v_" to the variable name. This will cause the other variable to be diff --git a/doc/variable.txt b/doc/variable.txt index 27d2753c6c2f98525d041da38007c289fc88e5d9..3ed55a90dc09a6429e5ea547b5a8343bbaebbdbe 100644 --- a/doc/variable.txt +++ b/doc/variable.txt @@ -34,6 +34,7 @@ style = {index} or {loop} or {world} or {universe} or {uloop} or {equal} or {ato vx\[\], vy\[\], vz\[\], fx\[\], fy\[\], fz\[\] compute references = c_ID\[0\], c_ID\[N\] + fix references = f_ID\[0\], f_ID\[N\] other variables = v_abc, v_x, etc :pre :ule @@ -210,6 +211,7 @@ Atom vectors for {atom}: mass\[\], x\[\], y\[\], z\[\], \ vx\[\], vy\[\], vz\[\], \ fx\[\], fy\[\], fz\[\] Compute references: c_ID\[0\], c_ID\[N\] +Fix references: f_ID\[0\], f_ID\[N\] Other variables: v_abc, v_x, etc :tb(s=:) The thermo keywords allowed in the equation are those defined by the @@ -250,9 +252,26 @@ per-atom quantities calculated by a compute cannot be accessed this way, but only global scalar or vector quantities. If {c_ID\[0\]} is used as a keyword, then the scalar quantity -calculated by the compute is printed. If {c_ID\[N\]} is used, then N -in the range from 1-M will print the Mth component of the N-length -vector calculated by the compute. +calculated by the compute is used. If {c_ID\[N\]} is used, then one +component of the vector quantity calculated by the compute is used. N +should be an integer from 1-M, where M is the length of the vector +calculated by the compute. + +Fix references access scalar or vector quantities calculated by a +"fix"_fix.html. See the doc pages for individual fixes to see which +ones compute a scalar or vector quantity. Since the fix may not be +invoked every timestep and compute its quantities, you should insure +the variable is only evaluated on appropriate timesteps. The ID in +the reference should be replaced by the actual ID of the fix defined +elsewhere in the input script. See the "fix"_fix.html command for +details. Note that per-atom quantities calculated by a fix cannot be +accessed this way, but only global scalar or vector quantities. + +If {f_ID\[0\]} is used as a keyword, then the scalar quantity +calculated by the fix is used. If {f_ID\[N\]} is used, then one +component of the vector quantity calculated by the fix is used. N +should be an integer from 1-M, where M is the length of the vector +calculated by the fix. The current values of other variables can be accessed by prepending a "v_" to the variable name. This will cause the other variable to be