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Mention that a smoothly truncated potential works better 

Add a table of pair styles that implement single_hessian
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Andrew Schultz 2019-07-03 14:45:45 -04:00
parent ef1b62a422
commit 5ef389eaea
1 changed files with 11 additions and 6 deletions
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17
doc/src/compute_hma.txt
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@ -48,13 +48,18 @@ effects, smaller timestep inaccuracy, faster equilibration and shorter
decorrelation time.
HMA should not be used if atoms are expected to diffuse. It is also
restricted to simulations in the NVT ensemble.
restricted to simulations in the NVT ensemble. While this compute may be
used with any potential in LAMMPS, it may not provide efficiency improvements
for potentials that do not go to 0 smoothly at the truncation distance;
"pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should
work fine, while "pair_lj"_pair_lj.html will perform poorly unless
the cutoff is very large. Furthermore, computation of the heat capacity with
this compute is restricted to those that implement the single_hessian method
in Pair. This is the list of pair styles that currently implement
pair_hessian:
Computation of the heat capacity with this compute is presently restricted to
the "pair_lj_smooth_linear"_pair_lj_smooth_linear.html pair style. Use with other pair
styles requires an additional method (single2nd) to be implemented in the
corresponding Pair class. Computation of the energy and pressure does not
have this restriction.
"lj_smooth_linear"_pair_lj_smooth_linear.html :l
:ule
In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble
averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination