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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.
</P>
<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>
<PRE>compute global all pressure thermo_temp
compute peratom all stress/atom
compute p all sum peratom
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 c_global v_p
<PRE>compute peratom all stress/atom
compute p all sum peratom<B>1</B> peratom<B>2</B> peratom<B>3</B>
variable press equal -(c_p<B>1</B>+c_p<B>2</B>+c_p<B>3</B>)/(3*vol)
thermo_style custom step temp etotal press v_press
</PRE>
<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

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.
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 p all sum peratom
variable p equal div(add(add(c_p[1],c_p[2]),c_p[3]),mult(3.0,vol))
thermo_style custom step temp etotal c_global v_p :pre
compute p all sum peratom[1] peratom[2] peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
thermo_style custom step temp etotal press v_press :pre
IMPORTANT NOTE: The per-atom stress does NOT include contributions due
to fixes (e.g. "SHAKE"_fix_shake.html) or long-range Coulombic