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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1280 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-01-03 19:03:15 +00:00
parent fada174882
commit ec0741b9e2
2 changed files with 11 additions and 11 deletions
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12
doc/compute_stress_atom.html
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@ -81,13 +81,13 @@ system, the result should be -P, where P is the total pressure of the
system. system.
</P> </P>
<P>These lines in an input script should yield that result (assuming <P>These lines in an input script should yield that result (assuming
there is no fix or long-range contribution to the stress): there is no fix or long-range contribution to the stress). I.e. the
last 2 columns of thermo output will be the same:
</P> </P>
<PRE>compute global all pressure thermo_temp <PRE>compute peratom all stress/atom
compute peratom all stress/atom compute p all sum peratom<B>1</B> peratom<B>2</B> peratom<B>3</B>
compute p all sum peratom variable press equal -(c_p<B>1</B>+c_p<B>2</B>+c_p<B>3</B>)/(3*vol)
variable p equal div(add(add(c_p<B>1</B>,c_p<B>2</B>),c_p<B>3</B>),mult(3.0,vol)) thermo_style custom step temp etotal press v_press
thermo_style custom step temp etotal c_global v_p
</PRE> </PRE>
<P>IMPORTANT NOTE: The per-atom stress does NOT include contributions due <P>IMPORTANT NOTE: The per-atom stress does NOT include contributions due
to fixes (e.g. <A HREF = "fix_shake.html">SHAKE</A>) or long-range Coulombic to fixes (e.g. <A HREF = "fix_shake.html">SHAKE</A>) or long-range Coulombic

10
doc/compute_stress_atom.txt
View File

@ -77,13 +77,13 @@ system, the result should be -P, where P is the total pressure of the
system. system.
These lines in an input script should yield that result (assuming These lines in an input script should yield that result (assuming
there is no fix or long-range contribution to the stress): there is no fix or long-range contribution to the stress). I.e. the
last 2 columns of thermo output will be the same:
compute global all pressure thermo_temp
compute peratom all stress/atom compute peratom all stress/atom
compute p all sum peratom compute p all sum peratom[1] peratom[2] peratom[3]
variable p equal div(add(add(c_p[1],c_p[2]),c_p[3]),mult(3.0,vol)) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
thermo_style custom step temp etotal c_global v_p :pre thermo_style custom step temp etotal press v_press :pre
IMPORTANT NOTE: The per-atom stress does NOT include contributions due IMPORTANT NOTE: The per-atom stress does NOT include contributions due
to fixes (e.g. "SHAKE"_fix_shake.html) or long-range Coulombic to fixes (e.g. "SHAKE"_fix_shake.html) or long-range Coulombic