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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12099 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2014-06-06 23:49:18 +00:00
parent 87d0ff963b
commit 2f48597773
2 changed files with 32 additions and 2 deletions
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17
doc/thermo_style.html
View File

@ -31,7 +31,7 @@
xy, xz, yz, xlat, ylat, zlat,
bonds, angles, dihedrals, impropers,
pxx, pyy, pzz, pxy, pxz, pyz,
fmax, fnorm,
fmax, fnorm, nbuild, ndanger,
cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
c_ID, c_ID[I], c_ID[I][J],
f_ID, f_ID[I], f_ID[I][J],
@ -73,6 +73,8 @@
pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
fmax = max component of force on any atom in any dimension
fnorm = length of force vector for all atoms
nbuild = # of neighbor list builds
ndanger = # of dangerous neighbor list builds
cella,cellb,cellc = periodic cell lattice constants a,b,c
cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
c_ID = global scalar value calculated by a compute with ID
@ -265,6 +267,19 @@ calculates the maximum force in any dimension on any atom in the
system, or the infinity-norm of the force vector for the system. The
<I>fnorm</I> keyword calculates the 2-norm or length of the force vector.
</P>
<P>The <I>nbuild</I> and <I>ndanger</I> keywords are useful for monitoring neighbor
list builds during a run. Note that both these values are also
printed with the end-of-run statistics. The <I>nbuild</I> keyword is the
number of re-builds during the current run. The <I>ndanger</I> keyword is
the number of re-builds that LAMMPS considered potentially
"dangerous". If atom movement triggered neighbor list rebuilding (see
the <A HREF = "neigh_modify.html">neigh_modify</A> command), then dangerous
reneighborings are those that were triggered on the first timestep
atom movement was checked for. If this count is non-zero you may wish
to reduce the delay factor to insure no force interactions are missed
by atoms moving beyond the neighbor skin distance before a rebuild
takes place.
</P>
<P>The keywords <I>cella</I>, <I>cellb</I>, <I>cellc</I>, <I>cellalpha</I>, <I>cellbeta</I>,
<I>cellgamma</I>, correspond to the usual crystallographic quantities that
define the periodic unit cell of a crystal. See <A HREF = "Section_howto.html#howto_12">this

17
doc/thermo_style.txt
View File

@ -26,7 +26,7 @@ args = list of arguments for a particular style :l
xy, xz, yz, xlat, ylat, zlat,
bonds, angles, dihedrals, impropers,
pxx, pyy, pzz, pxy, pxz, pyz,
fmax, fnorm,
fmax, fnorm, nbuild, ndanger,
cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
c_ID, c_ID\[I\], c_ID\[I\]\[J\],
f_ID, f_ID\[I\], f_ID\[I\]\[J\],
@ -68,6 +68,8 @@ args = list of arguments for a particular style :l
pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
fmax = max component of force on any atom in any dimension
fnorm = length of force vector for all atoms
nbuild = # of neighbor list builds
ndanger = # of dangerous neighbor list builds
cella,cellb,cellc = periodic cell lattice constants a,b,c
cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
c_ID = global scalar value calculated by a compute with ID
@ -259,6 +261,19 @@ calculates the maximum force in any dimension on any atom in the
system, or the infinity-norm of the force vector for the system. The
{fnorm} keyword calculates the 2-norm or length of the force vector.
The {nbuild} and {ndanger} keywords are useful for monitoring neighbor
list builds during a run. Note that both these values are also
printed with the end-of-run statistics. The {nbuild} keyword is the
number of re-builds during the current run. The {ndanger} keyword is
the number of re-builds that LAMMPS considered potentially
"dangerous". If atom movement triggered neighbor list rebuilding (see
the "neigh_modify"_neigh_modify.html command), then dangerous
reneighborings are those that were triggered on the first timestep
atom movement was checked for. If this count is non-zero you may wish
to reduce the delay factor to insure no force interactions are missed
by atoms moving beyond the neighbor skin distance before a rebuild
takes place.
The keywords {cella}, {cellb}, {cellc}, {cellalpha}, {cellbeta},
{cellgamma}, correspond to the usual crystallographic quantities that
define the periodic unit cell of a crystal. See "this