keyword = lost or norm or flush or line or format or temp or press:l +keyword = lost or lost/bond or norm or flush or line or format or temp or press:l lost value = error or warn or ignore + lost/bond value = error or warn or ignore norm value = yes or no flush value = yes or no line value = one or multi @@ -62,6 +63,16 @@ an error and continue with a warning. A warning will only be issued once, the first time an atom is lost. This can be a useful debugging option. +The lost/bond keyword determines whether LAMMPS throws an error or +not if an atom in a bonded interaction (bond, angle, etc) cannot be +found when it creates bonded neighbor lists. By default this is a +fatal error. However in some scenarios it may be desirable to only +issue a warning or ignore it and skip the computation of the missing +bond, angle, etc. An example would be when gas molecules in a vapor +are drifting out of the box through a fixed boundary condition (see +the boundary command). In this case one atom may be +deleted before the rest of the molecule is, on a later timestep. +
The norm keyword determines whether various thermodynamic output values are normalized by the number of atoms or not, depending on whether it is set to yes or no. Different unit styles have diff --git a/doc/thermo_modify.txt b/doc/thermo_modify.txt index 4d39567271..9ffed7014d 100644 --- a/doc/thermo_modify.txt +++ b/doc/thermo_modify.txt @@ -13,8 +13,9 @@ thermo_modify command :h3 thermo_modify keyword value ... :pre one or more keyword/value pairs may be listed :ulb,l -keyword = {lost} or {norm} or {flush} or {line} or {format} or {temp} or {press}:l +keyword = {lost} or {lost/bond} or {norm} or {flush} or {line} or {format} or {temp} or {press}:l {lost} value = {error} or {warn} or {ignore} + {lost/bond} value = {error} or {warn} or {ignore} {norm} value = {yes} or {no} {flush} value = {yes} or {no} {line} value = {one} or {multi} @@ -57,6 +58,16 @@ an error and continue with a warning. A warning will only be issued once, the first time an atom is lost. This can be a useful debugging option. +The {lost/bond} keyword determines whether LAMMPS throws an error or +not if an atom in a bonded interaction (bond, angle, etc) cannot be +found when it creates bonded neighbor lists. By default this is a +fatal error. However in some scenarios it may be desirable to only +issue a warning or ignore it and skip the computation of the missing +bond, angle, etc. An example would be when gas molecules in a vapor +are drifting out of the box through a fixed boundary condition (see +the "boundary"_boundary.html command). In this case one atom may be +deleted before the rest of the molecule is, on a later timestep. + The {norm} keyword determines whether various thermodynamic output values are normalized by the number of atoms or not, depending on whether it is set to {yes} or {no}. Different unit styles have