diff -Naur lammps-6Apr08/doc/Manual.html lammps-7Apr08/doc/Manual.html --- lammps-6Apr08/doc/Manual.html 2008-01-18 14:58:10.000000000 -0700 +++ lammps-7Apr08/doc/Manual.html 2008-04-04 15:15:50.000000000 -0600 @@ -127,6 +127,8 @@ 4.14 Aspherical particles
4.15 Output from LAMMPS +
+ 4.16 Thermostatting, barostatting, and compute temperature
  • Example problems @@ -228,6 +230,8 @@ + + diff -Naur lammps-6Apr08/doc/Manual.txt lammps-7Apr08/doc/Manual.txt --- lammps-6Apr08/doc/Manual.txt 2008-01-18 14:58:10.000000000 -0700 +++ lammps-7Apr08/doc/Manual.txt 2008-04-04 15:15:50.000000000 -0600 @@ -87,7 +87,8 @@ 4.12 "Non-orthogonal simulation boxes"_4_12 :b 4.13 "NEMD simulations"_4_13 :b 4.14 "Aspherical particles"_4_14 :b - 4.15 "Output from LAMMPS"_4_15 :ule,b + 4.15 "Output from LAMMPS"_4_15 :b + 4.16 "Thermostatting, barostatting, and compute temperature"_4_16 :ule,b "Example problems"_Section_example.html :l "Performance & scalability"_Section_perf.html :l "Additional tools"_Section_tools.html :l @@ -137,6 +138,7 @@ :link(4_13,Section_howto.html#4_13) :link(4_14,Section_howto.html#4_14) :link(4_15,Section_howto.html#4_15) +:link(4_16,Section_howto.html#4_16) :link(9_1,Section_errors.html#9_1) :link(9_2,Section_errors.html#9_2) diff -Naur lammps-6Apr08/doc/Section_howto.html lammps-7Apr08/doc/Section_howto.html --- lammps-6Apr08/doc/Section_howto.html 2008-03-18 15:07:29.000000000 -0600 +++ lammps-7Apr08/doc/Section_howto.html 2008-04-04 16:13:20.000000000 -0600 @@ -28,7 +28,8 @@ 4.12 Non-orthogonal simulation boxes
    4.13 NEMD simulations
    4.14 Aspherical particles
    -4.15 Output from LAMMPS
    +4.15 Output from LAMMPS
    +4.16 Thermostatting, barostatting and computing temperature

    The example input scripts included in the LAMMPS distribution and highlighted in this section also show how to @@ -1016,6 +1017,141 @@


    +

    4.16 Thermostatting, barostatting, and computing temperature +

    +

    Thermostatting means controlling the temperature of particles in an MD +simulation. Barostatting means controlling the pressure. Since the +pressure includes a kinetic component due to particle velocities, both +these operations require calculation of the temperature. Typically a +target temperature (T) and/or pressure (P) is specified by the user, +and the thermostat or barostat attempts to equilibrate the system to +the requested T and/or P. +

    +

    Temperature is computed as kinetic energy divided by some number of +degrees of freedom (and the Boltzmann constant). Since kinetic energy +is a function of particle velocity, there is often a need to +distinguish between a particle's advection velocity (due to some +aggregate motiion of particles) and its thermal velocity. The sum of +the two is the particle's total velocity, but the latter is often what +is wanted to compute a temperature. +

    +

    LAMMPS has several options for computing temperatures and for using +them in thermostatting and barostatting. +

    +

    These compute commands calculate temperature. +

    + +

    All but the first 3 calculate velocity biases (i.e. advection +velocities) that are removed when computing the thermal temperature. +Fix temp/sphere and fix +temp/asphere compute kinetic energy for +extended particles that includes rotational degrees of freedom. They +both allow, as an extra argument, another temperature compute that +subtracts a velocity bias, so the translational velocity of extended +spherical or aspherical particles can be adjusted in prescribed ways. +

    +

    Thermostatting in LAMMPS is performed by fixes. Four +thermostatting fixes are currently available: Nose-Hoover (nvt), +Berendsen, Langevin, and direct rescaling (temp/rescale): +

    + +

    Fix nvt only thermostats the translational velocity of +particles. Fix nvt/sllod does as well, except +that it subtracts out a velocity bias due to a deforming box and +integrates the SLLOD equations of motion. See the NEMD +simulations section of this page for further details. Fix +nvt/sphere and fix +nvt/asphere thermostat not only translation +velocities but also rotational velocities for spherical and aspherical +particles. +

    +

    Any of these fixes can use temperature computes that remove bias for +two purposes: (a) computing the current temperature to compare to the +requested target temperature, and (b) adjusting only the thermal +temperature component of the particle's velocities. See the doc pages +for the individual fixes and for the fix_modify +command for instructions on how to assign a temperature compute to a +thermostatting fix. +

    +

    IMPORTANT NOTE: Only the nvt fixes perform time integration, meaning +they update the velocities and positions of particles due to forces +and velocities respectively. The other thermostat fixes only adjust +velocities; they do NOT perform time integration. Thus they should be +used in conjunction with a constant NVE integration fix such as these: +

    + +

    Barostatting in LAMMPS is also performed by fixes. Two +barosttating methods are currently available: Nose-Hoover (npt and +nph) and Berendsen: +

    + +

    The fix npt commands include a Nose-Hoover thermostat +and barostat. Fix nph is just a Nose/Hoover barostat; +it does no thermostatting. Both fix nph and fix +press/bernendsen can be used in conjunction +with any of the thermostatting fixes. +

    +

    As with the thermostats, fix npt and fix +nph only use translational motion of the particles in +computing T and P and performing thermo/barostatting. Fix +npt/sphere and fix +npt/asphere thermo/barostat using not only +translation velocities but also rotational velocities for spherical +and aspherical particles. +

    +

    All of the barostatting fixes use the compute +pressure compute to calculate a current +pressure. The barostatting fixes can also use temperature computes +that remove bias for the purpose of computing the current temperature +which contributes to the current pressure. See the doc pages for the +individual fixes and for the fix_modify command for +instructions on how to assign a temperature or pressure compute to a +barostatting fix. +

    +

    IMPORTANT NOTE: As with the thermostats, the Nose/Hoover methods (fix +npt and fix nph) perform time +integration. Fix press/berendsen does NOT, +so it should be used with one of the constant NVE fixes or with one of +the NVT fixes. +

    +

    Finally, thermodynamic output, which can be setup via the +thermo_style command, often includes temperature +and pressure values. As explained on the doc page for the +thermo_style command, the default T and P are +setup by the thermo command itself. They are NOT the ones associated +with any thermostatting or barostatting fix you have defined or with +any compute that calculates a temperature or pressure. Thus if you +want to view these values of T and P, you need to specify them +explicitly via a thermo_style custom command. Or +you can use the thermo_modify command to +re-define what temperature or pressure compute is used for default +thermodynamic output. +

    +
    +
    diff -Naur lammps-6Apr08/doc/Section_howto.txt lammps-7Apr08/doc/Section_howto.txt --- lammps-6Apr08/doc/Section_howto.txt 2008-03-18 15:07:29.000000000 -0600 +++ lammps-7Apr08/doc/Section_howto.txt 2008-04-04 16:13:20.000000000 -0600 @@ -25,7 +25,8 @@ 4.12 "Non-orthogonal simulation boxes"_#4_12 4.13 "NEMD simulations"_#4_13 4.14 "Aspherical particles"_#4_14 -4.15 "Output from LAMMPS"_#4_15 :all(b) +4.15 "Output from LAMMPS"_#4_15 +4.16 "Thermostatting, barostatting and computing temperature"_#4_16 :all(b) The example input scripts included in the LAMMPS distribution and highlighted in "this section"_Section_example.html also show how to @@ -1006,6 +1007,141 @@ run every: any variable: nevery: screen, log: nevery :tb(s=:) :line + +4.16 Thermostatting, barostatting, and computing temperature :link(4_16),h4 + +Thermostatting means controlling the temperature of particles in an MD +simulation. Barostatting means controlling the pressure. Since the +pressure includes a kinetic component due to particle velocities, both +these operations require calculation of the temperature. Typically a +target temperature (T) and/or pressure (P) is specified by the user, +and the thermostat or barostat attempts to equilibrate the system to +the requested T and/or P. + +Temperature is computed as kinetic energy divided by some number of +degrees of freedom (and the Boltzmann constant). Since kinetic energy +is a function of particle velocity, there is often a need to +distinguish between a particle's advection velocity (due to some +aggregate motiion of particles) and its thermal velocity. The sum of +the two is the particle's total velocity, but the latter is often what +is wanted to compute a temperature. + +LAMMPS has several options for computing temperatures and for using +them in thermostatting and barostatting. + +These "compute commands"_compute.html calculate temperature. + +"compute temp"_compute_temp.html +"compute temp/sphere"_compute_temp_sphere.html +"compute temp/asphere"_compute_temp_asphere.html +"compute temp/com"_compute_temp_com.html +"compute temp/deform"_compute_temp_deform.html +"compute temp/partial"_compute_temp_partial.html +"compute temp/ramp"_compute_temp_ramp.html +"compute temp/region"_compute_temp_region.html :ul + +All but the first 3 calculate velocity biases (i.e. advection +velocities) that are removed when computing the thermal temperature. +"Fix temp/sphere"_fix_temp_sphere.html and "fix +temp/asphere"_fix_temp_asphere.html compute kinetic energy for +extended particles that includes rotational degrees of freedom. They +both allow, as an extra argument, another temperature compute that +subtracts a velocity bias, so the translational velocity of extended +spherical or aspherical particles can be adjusted in prescribed ways. + +Thermostatting in LAMMPS is performed by "fixes"_fix.html. Four +thermostatting fixes are currently available: Nose-Hoover (nvt), +Berendsen, Langevin, and direct rescaling (temp/rescale): + +"fix nvt"_fix_nvt.html +"fix nvt/sphere"_fix_nvt_sphere.html +"fix nvt/asphere"_fix_nvt_asphere.html +"fix nvt/sllod"_fix_nvt_sllod.html +"fix temp/berendsen"_fix_temp_berendsen.html +"fix langevin"_fix_langevin.html +"fix temp/rescale"_fix_temp_rescale.html :ul + +"Fix nvt"_fix_nvt.html only thermostats the translational velocity of +particles. "Fix nvt/sllod"_fix_nvt_sllod.html does as well, except +that it subtracts out a velocity bias due to a deforming box and +integrates the SLLOD equations of motion. See the "NEMD +simulations"_#4_13 section of this page for further details. "Fix +nvt/sphere"_fix_nvt_sphere.html and "fix +nvt/asphere"_fix_nvt_asphere.html thermostat not only translation +velocities but also rotational velocities for spherical and aspherical +particles. + +Any of these fixes can use temperature computes that remove bias for +two purposes: (a) computing the current temperature to compare to the +requested target temperature, and (b) adjusting only the thermal +temperature component of the particle's velocities. See the doc pages +for the individual fixes and for the "fix_modify"_fix_modify.html +command for instructions on how to assign a temperature compute to a +thermostatting fix. + +IMPORTANT NOTE: Only the nvt fixes perform time integration, meaning +they update the velocities and positions of particles due to forces +and velocities respectively. The other thermostat fixes only adjust +velocities; they do NOT perform time integration. Thus they should be +used in conjunction with a constant NVE integration fix such as these: + +"fix nve"_fix_nve.html +"fix nve/sphere"_fix_nve_sphere.html +"fix nve/asphere"_doc_fix_nve_asphere.html :ul + +Barostatting in LAMMPS is also performed by "fixes"_fix.html. Two +barosttating methods are currently available: Nose-Hoover (npt and +nph) and Berendsen: + +"fix npt"_fix_npt.html +"fix npt/sphere"_fix_npt_sphere.html +"fix npt/asphere"_fix_npt_asphere.html +"fix nph"_fix_nph.html +"fix press/berendsen"_fix_press_berendsen.html :ul + +The "fix npt"_fix_npt.html commands include a Nose-Hoover thermostat +and barostat. "Fix nph"_fix_nph.html is just a Nose/Hoover barostat; +it does no thermostatting. Both "fix nph"_fix_nph.html and "fix +press/bernendsen"_fix_press_berendsen.html can be used in conjunction +with any of the thermostatting fixes. + +As with the thermostats, "fix npt"_fix_npt.html and "fix +nph"_fix_nph.html only use translational motion of the particles in +computing T and P and performing thermo/barostatting. "Fix +npt/sphere"_fix_npt_sphere.html and "fix +npt/asphere"_fix_npt_asphere.html thermo/barostat using not only +translation velocities but also rotational velocities for spherical +and aspherical particles. + +All of the barostatting fixes use the "compute +pressure"_compute_pressure.html compute to calculate a current +pressure. The barostatting fixes can also use temperature computes +that remove bias for the purpose of computing the current temperature +which contributes to the current pressure. See the doc pages for the +individual fixes and for the "fix_modify"_fix_modify.html command for +instructions on how to assign a temperature or pressure compute to a +barostatting fix. + +IMPORTANT NOTE: As with the thermostats, the Nose/Hoover methods ("fix +npt"_fix_npt.html and "fix nph"_fix_nph.html) perform time +integration. "Fix press/berendsen"_fix_press_berendsen.html does NOT, +so it should be used with one of the constant NVE fixes or with one of +the NVT fixes. + +Finally, thermodynamic output, which can be setup via the +"thermo_style"_thermo_style.html command, often includes temperature +and pressure values. As explained on the doc page for the +"thermo_style"_thermo_style.html command, the default T and P are +setup by the thermo command itself. They are NOT the ones associated +with any thermostatting or barostatting fix you have defined or with +any compute that calculates a temperature or pressure. Thus if you +want to view these values of T and P, you need to specify them +explicitly via a "thermo_style custom"_thermo_style.html command. Or +you can use the "thermo_modify"_thermo_modify.html command to +re-define what temperature or pressure compute is used for default +thermodynamic output. + +:line :line :link(Cornell) diff -Naur lammps-6Apr08/doc/compute_temp.html lammps-7Apr08/doc/compute_temp.html --- lammps-6Apr08/doc/compute_temp.html 2008-01-02 12:25:15.000000000 -0700 +++ lammps-7Apr08/doc/compute_temp.html 2008-04-04 15:15:50.000000000 -0600 @@ -58,6 +58,10 @@

    See the "thermo_style" command for more details.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    Output info:

    The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp.txt lammps-7Apr08/doc/compute_temp.txt --- lammps-6Apr08/doc/compute_temp.txt 2008-01-02 12:25:15.000000000 -0700 +++ lammps-7Apr08/doc/compute_temp.txt 2008-04-04 15:15:50.000000000 -0600 @@ -55,6 +55,10 @@ See the "thermo_style" command for more details. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + [Output info:] The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_com.html lammps-7Apr08/doc/compute_temp_com.html --- lammps-6Apr08/doc/compute_temp_com.html 2008-03-11 10:37:01.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_com.html 2008-04-04 15:15:50.000000000 -0600 @@ -65,6 +65,10 @@ needed, the subtracted degrees-of-freedom can be altered using the extra option of the compute_modify command.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    Output info:

    The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_com.txt lammps-7Apr08/doc/compute_temp_com.txt --- lammps-6Apr08/doc/compute_temp_com.txt 2008-03-11 10:37:01.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_com.txt 2008-04-04 15:15:50.000000000 -0600 @@ -62,6 +62,10 @@ needed, the subtracted degrees-of-freedom can be altered using the {extra} option of the "compute_modify"_compute_modify.html command. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + [Output info:] The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_deform.html lammps-7Apr08/doc/compute_temp_deform.html --- lammps-6Apr08/doc/compute_temp_deform.html 2008-03-11 10:37:01.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_deform.html 2008-04-04 15:15:50.000000000 -0600 @@ -87,6 +87,10 @@ needed, the subtracted degrees-of-freedom can be altered using the extra option of the compute_modify command.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    Output info:

    The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_deform.txt lammps-7Apr08/doc/compute_temp_deform.txt --- lammps-6Apr08/doc/compute_temp_deform.txt 2008-03-11 10:37:01.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_deform.txt 2008-04-04 15:15:50.000000000 -0600 @@ -84,6 +84,10 @@ needed, the subtracted degrees-of-freedom can be altered using the {extra} option of the "compute_modify"_compute_modify.html command. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + [Output info:] The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_partial.html lammps-7Apr08/doc/compute_temp_partial.html --- lammps-6Apr08/doc/compute_temp_partial.html 2008-03-11 10:37:01.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_partial.html 2008-04-04 15:15:50.000000000 -0600 @@ -66,6 +66,10 @@ needed, the subtracted degrees-of-freedom can be altered using the extra option of the compute_modify command.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    Output info:

    The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_partial.txt lammps-7Apr08/doc/compute_temp_partial.txt --- lammps-6Apr08/doc/compute_temp_partial.txt 2008-03-11 10:37:01.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_partial.txt 2008-04-04 15:15:50.000000000 -0600 @@ -63,6 +63,10 @@ needed, the subtracted degrees-of-freedom can be altered using the {extra} option of the "compute_modify"_compute_modify.html command. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + [Output info:] The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_ramp.html lammps-7Apr08/doc/compute_temp_ramp.html --- lammps-6Apr08/doc/compute_temp_ramp.html 2008-03-11 10:37:01.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_ramp.html 2008-04-04 15:15:50.000000000 -0600 @@ -78,6 +78,10 @@ needed, the subtracted degrees-of-freedom can be altered using the extra option of the compute_modify command.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    Output info:

    The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_ramp.txt lammps-7Apr08/doc/compute_temp_ramp.txt --- lammps-6Apr08/doc/compute_temp_ramp.txt 2008-03-11 10:37:01.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_ramp.txt 2008-04-04 15:15:50.000000000 -0600 @@ -74,6 +74,10 @@ needed, the subtracted degrees-of-freedom can be altered using the {extra} option of the "compute_modify"_compute_modify.html command. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + [Output info:] The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_region.html lammps-7Apr08/doc/compute_temp_region.html --- lammps-6Apr08/doc/compute_temp_region.html 2008-03-11 12:05:41.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_region.html 2008-04-04 15:15:50.000000000 -0600 @@ -77,6 +77,10 @@ degrees-of-freedom can be altered using the extra option of the compute_modify command.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    Output info:

    The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_region.txt lammps-7Apr08/doc/compute_temp_region.txt --- lammps-6Apr08/doc/compute_temp_region.txt 2008-03-11 12:05:41.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_region.txt 2008-04-04 15:15:50.000000000 -0600 @@ -74,6 +74,10 @@ degrees-of-freedom can be altered using the {extra} option of the "compute_modify"_compute_modify.html command. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + [Output info:] The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_sphere.html lammps-7Apr08/doc/compute_temp_sphere.html --- lammps-6Apr08/doc/compute_temp_sphere.html 2008-03-20 18:45:02.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_sphere.html 2008-04-04 15:15:50.000000000 -0600 @@ -70,6 +70,10 @@ be altered using the extra option of the compute_modify command.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    Output info:

    The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/compute_temp_sphere.txt lammps-7Apr08/doc/compute_temp_sphere.txt --- lammps-6Apr08/doc/compute_temp_sphere.txt 2008-03-20 18:45:02.000000000 -0600 +++ lammps-7Apr08/doc/compute_temp_sphere.txt 2008-04-04 15:15:50.000000000 -0600 @@ -67,6 +67,10 @@ be altered using the {extra} option of the "compute_modify"_compute_modify.html command. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + [Output info:] The scalar value calculated by this compute is "intensive", meaning it diff -Naur lammps-6Apr08/doc/fix_langevin.html lammps-7Apr08/doc/fix_langevin.html --- lammps-6Apr08/doc/fix_langevin.html 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_langevin.html 2008-04-04 15:15:50.000000000 -0600 @@ -85,6 +85,10 @@ controlled by another fix - e.g. by fix nvt or fix temp/rescale commands.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    The desired temperature at each timestep is a ramped value during the run from Tstart to Tstop.

    diff -Naur lammps-6Apr08/doc/fix_langevin.txt lammps-7Apr08/doc/fix_langevin.txt --- lammps-6Apr08/doc/fix_langevin.txt 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_langevin.txt 2008-04-04 15:15:50.000000000 -0600 @@ -76,6 +76,10 @@ controlled by another fix - e.g. by "fix nvt"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html commands. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + The desired temperature at each timestep is a ramped value during the run from {Tstart} to {Tstop}. diff -Naur lammps-6Apr08/doc/fix_nph.html lammps-7Apr08/doc/fix_nph.html --- lammps-6Apr08/doc/fix_nph.html 2008-03-18 16:21:46.000000000 -0600 +++ lammps-7Apr08/doc/fix_nph.html 2008-04-04 15:15:50.000000000 -0600 @@ -81,6 +81,10 @@ npt instead of this fix, if you want to control both temperature and pressure via Nose/Hoover.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting and barostatting. +


    The pressure can be controlled in one of several styles, as specified diff -Naur lammps-6Apr08/doc/fix_nph.txt lammps-7Apr08/doc/fix_nph.txt --- lammps-6Apr08/doc/fix_nph.txt 2008-03-18 16:21:46.000000000 -0600 +++ lammps-7Apr08/doc/fix_nph.txt 2008-04-04 15:15:50.000000000 -0600 @@ -72,6 +72,10 @@ npt"_fix_npt.html instead of this fix, if you want to control both temperature and pressure via Nose/Hoover. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting and barostatting. + :line The pressure can be controlled in one of several styles, as specified diff -Naur lammps-6Apr08/doc/fix_npt.html lammps-7Apr08/doc/fix_npt.html --- lammps-6Apr08/doc/fix_npt.html 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_npt.html 2008-04-04 15:15:50.000000000 -0600 @@ -92,6 +92,10 @@ by another fix - e.g. by fix langevin or fix temp/rescale commands.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting and barostatting. +


    The pressure can be controlled in one of several styles, as specified diff -Naur lammps-6Apr08/doc/fix_npt.txt lammps-7Apr08/doc/fix_npt.txt --- lammps-6Apr08/doc/fix_npt.txt 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_npt.txt 2008-04-04 15:15:50.000000000 -0600 @@ -81,6 +81,10 @@ by another fix - e.g. by "fix langevin"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html commands. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting and barostatting. + :line The pressure can be controlled in one of several styles, as specified diff -Naur lammps-6Apr08/doc/fix_nvt.html lammps-7Apr08/doc/fix_nvt.html --- lammps-6Apr08/doc/fix_nvt.html 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_nvt.html 2008-04-04 15:15:50.000000000 -0600 @@ -75,6 +75,10 @@ langevin or fix temp/rescale commands.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    This fix computes a temperature each timestep. To do this, the fix creates its own compute of style "temp", as if this command had been issued: diff -Naur lammps-6Apr08/doc/fix_nvt.txt lammps-7Apr08/doc/fix_nvt.txt --- lammps-6Apr08/doc/fix_nvt.txt 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_nvt.txt 2008-04-04 15:15:50.000000000 -0600 @@ -66,6 +66,10 @@ langevin"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html commands. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + This fix computes a temperature each timestep. To do this, the fix creates its own compute of style "temp", as if this command had been issued: diff -Naur lammps-6Apr08/doc/fix_press_berendsen.html lammps-7Apr08/doc/fix_press_berendsen.html --- lammps-6Apr08/doc/fix_press_berendsen.html 2008-03-18 17:30:54.000000000 -0600 +++ lammps-7Apr08/doc/fix_press_berendsen.html 2008-04-04 15:15:50.000000000 -0600 @@ -73,6 +73,10 @@ as fix nvt or fix langevin or fix temp/berendsen.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting and barostatting. +


    The pressure can be controlled in one of several styles, as specified diff -Naur lammps-6Apr08/doc/fix_press_berendsen.txt lammps-7Apr08/doc/fix_press_berendsen.txt --- lammps-6Apr08/doc/fix_press_berendsen.txt 2008-03-18 17:30:54.000000000 -0600 +++ lammps-7Apr08/doc/fix_press_berendsen.txt 2008-04-04 15:15:50.000000000 -0600 @@ -64,6 +64,10 @@ as "fix nvt"_fix_nvt.html or "fix langevin"_fix_langevin.html or "fix temp/berendsen"_fix_temp_berendsen,html. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting and barostatting. + :line The pressure can be controlled in one of several styles, as specified diff -Naur lammps-6Apr08/doc/fix_temp_berendsen.html lammps-7Apr08/doc/fix_temp_berendsen.html --- lammps-6Apr08/doc/fix_temp_berendsen.html 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_temp_berendsen.html 2008-04-04 15:15:50.000000000 -0600 @@ -54,6 +54,10 @@ by another fix - e.g. by fix nvt or fix langevin commands.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    This fix computes a temperature each timestep. To do this, the fix creates its own compute of style "temp", as if this command had been issued: diff -Naur lammps-6Apr08/doc/fix_temp_berendsen.txt lammps-7Apr08/doc/fix_temp_berendsen.txt --- lammps-6Apr08/doc/fix_temp_berendsen.txt 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_temp_berendsen.txt 2008-04-04 15:15:50.000000000 -0600 @@ -51,6 +51,10 @@ by another fix - e.g. by "fix nvt"_fix_nvt.html or "fix langevin"_fix_langevin.html commands. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + This fix computes a temperature each timestep. To do this, the fix creates its own compute of style "temp", as if this command had been issued: diff -Naur lammps-6Apr08/doc/fix_temp_rescale.html lammps-7Apr08/doc/fix_temp_rescale.html --- lammps-6Apr08/doc/fix_temp_rescale.html 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_temp_rescale.html 2008-04-04 15:15:50.000000000 -0600 @@ -61,6 +61,10 @@ by another fix - e.g. by fix nvt or fix langevin commands.

    +

    See this howto section of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. +

    This fix computes a temperature each timestep. To do this, the fix creates its own compute of style "temp", as if one of this command had been issued: diff -Naur lammps-6Apr08/doc/fix_temp_rescale.txt lammps-7Apr08/doc/fix_temp_rescale.txt --- lammps-6Apr08/doc/fix_temp_rescale.txt 2008-03-19 16:51:12.000000000 -0600 +++ lammps-7Apr08/doc/fix_temp_rescale.txt 2008-04-04 15:15:50.000000000 -0600 @@ -58,6 +58,10 @@ by another fix - e.g. by "fix nvt"_fix_nvt.html or "fix langevin"_fix_langevin.html commands. +See "this howto section"_Section_howto.html#4_16 of the manual for a +discussion of different ways to compute temperature and perform +thermostatting. + This fix computes a temperature each timestep. To do this, the fix creates its own compute of style "temp", as if one of this command had been issued: