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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11120 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2013-12-17 14:13:04 +00:00
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13
doc/thermo_modify.html
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@ -17,8 +17,9 @@
</PRE>
<UL><LI>one or more keyword/value pairs may be listed
<PRE>keyword = <I>lost</I> or <I>norm</I> or <I>flush</I> or <I>line</I> or <I>format</I> or <I>temp</I> or <I>press</I>:l
<PRE>keyword = <I>lost</I> or <I>lost/bond</I> or <I>norm</I> or <I>flush</I> or <I>line</I> or <I>format</I> or <I>temp</I> or <I>press</I>:l
<I>lost</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I>
<I>lost/bond</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I>
<I>norm</I> value = <I>yes</I> or <I>no</I>
<I>flush</I> value = <I>yes</I> or <I>no</I>
<I>line</I> value = <I>one</I> or <I>multi</I>
@ -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.
</P>
<P>The <I>lost/bond</I> 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 <A HREF = "boundary.html">boundary</A> command). In this case one atom may be
deleted before the rest of the molecule is, on a later timestep.
</P>
<P>The <I>norm</I> keyword determines whether various thermodynamic output
values are normalized by the number of atoms or not, depending on
whether it is set to <I>yes</I> or <I>no</I>. Different unit styles have

13
doc/thermo_modify.txt
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@ -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