diff --git a/doc/thermo_style.html b/doc/thermo_style.html index beaa64e33f..593ba371f8 100644 --- a/doc/thermo_style.html +++ b/doc/thermo_style.html @@ -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 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 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 diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index 633c46309e..241cfb0eb5 100644 --- a/doc/thermo_style.txt +++ b/doc/thermo_style.txt @@ -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