forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10364 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -21,8 +21,9 @@
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<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
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<LI>N_k = number of terms in the Prony series representation of the memory kernel
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seed = random number seed to use for white noise (positive integer)
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<LI>N_k = number of terms in the Prony series representation of the memory kernel
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<LI>seed = random number seed to use for white noise (positive integer)
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<LI>series = <I>pprony</I> is presently the only available option
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@ -35,9 +36,8 @@ seed = random number seed to use for white noise (positive integer)
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<PRE>keyword = <I>frozen</I> or <I>zero</I>
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<I>frozen</I> value = <I>no</I> or <I>yes</I>
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<I>no</I> = initialize extended variables using values drawn from equilibrium distribution at Tstart
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<I>yes</I> = initialize extended variables to zero (i.e., from equilibrium distribution at zero temperature)
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</PRE>
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<PRE> <I>zero</I> value = <I>no</I> or <I>yes</I>
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<I>yes</I> = initialize extended variables to zero (i.e., from equilibrium distribution at zero temperature)
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<I>zero</I> value = <I>no</I> or <I>yes</I>
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<I>no</I> = do not set total random force to zero
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<I>yes</I> = set total random force to zero
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</PRE>
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@ -58,6 +58,13 @@ Fluctuation-Dissipation Theorem. The functional form of the memory
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kernel associated with the temporally non-local force is constrained
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to be a Prony series.
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</P>
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<P>IMPORTANT NOTE: While this fix bears many similarities to <A HREF = "fix_langevin.html">fix
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langevin</A>, it has one significant
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difference. Namely, <A HREF = "fix_gld.html">fix gld</A> performs time integration,
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whereas <A HREF = "fix_langevin.html">fix langevin</A> does NOT. To this end, the
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specification of another fix to perform time integration, such as <A HREF = "fix_nve.html">fix
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nve</A>, is NOT necessary.
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</P>
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<P>With this fix active, the force on the <I>j</I>th atom is given as
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</P>
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<CENTER><IMG SRC = "Eqs/fix_gld1.jpg">
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@ -89,13 +96,6 @@ the Newtonian and Langevin limits. Details of these limits, and the
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associated numerical concerns are discussed in
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<A HREF = "#Baczewski">(Baczewski)</A>.
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</P>
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<P>While this fix bears many similarities to <A HREF = "fix_langevin.html">fix
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langevin</A>, it has one significant
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difference. Namely, <A HREF = "fix_gld.html">fix gld</A> performs time integration,
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whereas <A HREF = "fix_langevin.html">fix langevin</A> does NOT. To this end, the
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specification of another fix to perform time integration, such as <A HREF = "fix_nve.html">fix
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nve</A>, is NOT necessary.
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</P>
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<P>The desired temperature at each timestep is ramped from <I>Tstart</I> to
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<I>Tstop</I> over the course of the next run.
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</P>
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@ -126,6 +126,8 @@ to zero by subtracting off an equal part of it from each atom in the
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group. As a result, the center-of-mass of a system with zero initial
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momentum will not drift over time.
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</P>
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<HR>
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<P><B>Restart, run start/stop, minimize info:</B>
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</P>
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<P>The instantaneous values of the extended variables are written to
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@ -135,6 +137,10 @@ do "exact" restarts with this fix, where the simulation continues on
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the same as if no restart had taken place. However, in a statistical
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sense, a restarted simulation should produce the same behavior.
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</P>
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<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
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fix. No global or per-atom quantities are stored by this fix for
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access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
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</P>
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<P>This fix can ramp its target temperature over multiple runs, using the
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<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
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<A HREF = "run.html">run</A> command for details of how to do this.
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@ -143,6 +149,10 @@ sense, a restarted simulation should produce the same behavior.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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<P>This fix is part of the MISC package. It is only enabled if LAMMPS
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was built with that package. See the <A HREF = "Section_start.html#start_3">Making
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LAMMPS</A> section for more info.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_viscous.html">fix viscous</A>,
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@ -15,7 +15,7 @@ fix ID group-ID gld Tstart Tstop N_k seed series c_1 tau_1 ... c_N_k tau_N_k key
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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gld = style name of this fix command :l
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Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
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N_k = number of terms in the Prony series representation of the memory kernel
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N_k = number of terms in the Prony series representation of the memory kernel :l
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seed = random number seed to use for white noise (positive integer) :l
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series = {pprony} is presently the only available option :l
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c_k = the weight of the kth term in the Prony series (mass per time units) :l
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@ -24,7 +24,7 @@ zero or more keyword/value pairs may be appended :l
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keyword = {frozen} or {zero}
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{frozen} value = {no} or {yes}
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{no} = initialize extended variables using values drawn from equilibrium distribution at Tstart
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{yes} = initialize extended variables to zero (i.e., from equilibrium distribution at zero temperature) :pre
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{yes} = initialize extended variables to zero (i.e., from equilibrium distribution at zero temperature)
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{zero} value = {no} or {yes}
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{no} = do not set total random force to zero
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{yes} = set total random force to zero :pre
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@ -45,6 +45,13 @@ Fluctuation-Dissipation Theorem. The functional form of the memory
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kernel associated with the temporally non-local force is constrained
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to be a Prony series.
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IMPORTANT NOTE: While this fix bears many similarities to "fix
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langevin"_fix_langevin.html, it has one significant
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difference. Namely, "fix gld"_fix_gld.html performs time integration,
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whereas "fix langevin"_fix_langevin.html does NOT. To this end, the
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specification of another fix to perform time integration, such as "fix
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nve"_fix_nve.html, is NOT necessary.
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With this fix active, the force on the {j}th atom is given as
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:c,image(Eqs/fix_gld1.jpg)
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@ -76,13 +83,6 @@ the Newtonian and Langevin limits. Details of these limits, and the
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associated numerical concerns are discussed in
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"(Baczewski)"_#Baczewski.
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While this fix bears many similarities to "fix
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langevin"_fix_langevin.html, it has one significant
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difference. Namely, "fix gld"_fix_gld.html performs time integration,
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whereas "fix langevin"_fix_langevin.html does NOT. To this end, the
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specification of another fix to perform time integration, such as "fix
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nve"_fix_nve.html, is NOT necessary.
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The desired temperature at each timestep is ramped from {Tstart} to
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{Tstop} over the course of the next run.
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@ -113,6 +113,8 @@ to zero by subtracting off an equal part of it from each atom in the
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group. As a result, the center-of-mass of a system with zero initial
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momentum will not drift over time.
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:line
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[Restart, run start/stop, minimize info:]
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The instantaneous values of the extended variables are written to
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@ -122,6 +124,10 @@ do "exact" restarts with this fix, where the simulation continues on
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the same as if no restart had taken place. However, in a statistical
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sense, a restarted simulation should produce the same behavior.
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None of the "fix_modify"_fix_modify.html options are relevant to this
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fix. No global or per-atom quantities are stored by this fix for
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access by various "output commands"_Section_howto.html#howto_15.
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This fix can ramp its target temperature over multiple runs, using the
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{start} and {stop} keywords of the "run"_run.html command. See the
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"run"_run.html command for details of how to do this.
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@ -130,6 +136,10 @@ This fix is not invoked during "energy minimization"_minimize.html.
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[Restrictions:] none
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This fix is part of the MISC package. It is only enabled if LAMMPS
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was built with that package. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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[Related commands:]
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"fix langevin"_fix_langevin.html, "fix viscous"_fix_viscous.html,
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