Commit 48fd8b46 authored by Rene Halver's avatar Rene Halver
Browse files

cleaned documentation, added p3m entry for allowed tolerance type

parent eb86ec3e
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@@ -346,17 +346,12 @@ the per-atom electric field, this effectively sets a tolerance on the
forces, simimlar to other LAMMPS KSpace styles, as explained on the
"kspace_style"_kspace_style.html doc page.

RENE: Also, can you explain more what is the difference between energy
(total) and potential (per-atom)?  Which one is more vs less accurate?
Does potential mean that the maximum of any atom's energy error is <
tolerance?  I.e. it is a max across all per-atom values?  Ditto for
field, since it is computed on a per-atom basis?

Note that not all ScaFaCoS solvers support all tolerance types.
These are the allowed values for each method:

fmm = energy and energy_rel
p2nfft = field (1d-,2d-,3d-periodic systems) or potential (0d-periodic)
p3m = field
ewald = field
direct = has no tolerance tuning :ul

@@ -364,17 +359,13 @@ If the tolerance type is not changed, the default values for the
tolerance type are the first values in the above list, e.g. energy
is the default tolerance type for the fmm solver.

RENE: Does the code (LAMMPS or Scafacos) generate an error
if an unsupported tolerance is specified for a method?

The {fmm_tuning} option is only relevant when using the FMM method.
It activates (value=1) or deactivates (value=0) an internal tuning
mechanism for the FMM solver.  The tuning operation runs sequentially
and can be very time-consuming.  Usually it is not needed for systems
with a homogenous charge distribution. The default for this option is
therefore {0}.

RENE: is the tuning a one-time (start-up) operation if enabled?
therefore {0}. The FMM internal tuning is performed once, when the
solver is set up.

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@@ -251,6 +251,7 @@ These are the ScaFaCoS methods currently available from LAMMPS:
{p2nfft} = FFT-based Coulomb solver
{ewald} = Ewald summation
{direct} = direct O(N^2) summation
{p3m} = PPPM

We plan to support additional ScaFaCoS solvers from LAMMPS in the
future.  For an overview of the included solvers, refer to