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Update chunksize

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This commit is contained in:
Stan Gerald Moore
2021-01-05 08:29:47 -07:00
parent e0f8d01176
commit 973c230185
3 changed files with 7 additions and 7 deletions
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6
doc/src/compute_orientorder_atom.rst
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@ -115,8 +115,8 @@ The optional keyword *chunksize* is only applicable when using the
the KOKKOS package and is ignored otherwise. This keyword controls
the number of atoms in each pass used to compute the bond-orientational
order parameters and is used to avoid running out of memory. For example
if there are 4000 atoms in the simulation and the *chunksize*
is set to 2000, the parameter calculation will be broken up
if there are 32768 atoms in the simulation and the *chunksize*
is set to 16384, the parameter calculation will be broken up
into two passes.
The value of :math:`Q_l` is set to zero for atoms not in the
@ -193,7 +193,7 @@ Default
The option defaults are *cutoff* = pair style cutoff, *nnn* = 12,
*degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`,
*wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 2000
*wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 16384
----------

6
doc/src/pair_snap.rst
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@ -152,7 +152,7 @@ The default values for these keywords are
* *chemflag* = 0
* *bnormflag* = 0
* *wselfallflag* = 0
* *chunksize* = 2000
* *chunksize* = 4096
If *quadraticflag* is set to 1, then the SNAP energy expression includes additional quadratic terms
that have been shown to increase the overall accuracy of the potential without much increase
@ -189,8 +189,8 @@ pair style *snap* with the KOKKOS package and is ignored otherwise.
This keyword controls
the number of atoms in each pass used to compute the bispectrum
components and is used to avoid running out of memory. For example
if there are 4000 atoms in the simulation and the *chunksize*
is set to 2000, the bispectrum calculation will be broken up
if there are 8192 atoms in the simulation and the *chunksize*
is set to 4096, the bispectrum calculation will be broken up
into two passes.
Detailed definitions for all the other keywords

2
src/SNAP/pair_snap.cpp
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@ -657,7 +657,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
chemflag = 0;
bnormflag = 0;
wselfallflag = 0;
chunksize = 2000;
chunksize = 4096;
// open SNAP parameter file on proc 0