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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2618 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-03-03 17:19:44 +00:00
parent 4bc5137809
commit d69756066d
2 changed files with 10 additions and 10 deletions
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10
doc/compute_stress_atom.html
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@ -83,12 +83,12 @@ pressure-volume. It would need to be divided by a per-atom volume to
have units of stress (pressure), but an individual atom's volume is have units of stress (pressure), but an individual atom's volume is
not easy to compute in a deformed solid or a liquid. Thus, if the not easy to compute in a deformed solid or a liquid. Thus, if the
diagonal components of the per-atom stress tensor are summed for all diagonal components of the per-atom stress tensor are summed for all
atoms in the system and the sum is divided by 3V, where V is the atoms in the system and the sum is divided by dV, where d = dimension
volume of the system, the result should be -P, where P is the total and V is the volume of the system, the result should be -P, where P is
pressure of the system. the total pressure of the system.
</P> </P>
<P>These lines in an input script should yield that result. I.e. the <P>These lines in an input script for a 3d system should yield that
last 2 columns of thermo output will be the same: result. I.e. the last 2 columns of thermo output will be the same:
</P> </P>
<PRE>compute peratom all stress/atom <PRE>compute peratom all stress/atom
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

10
doc/compute_stress_atom.txt
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@ -80,12 +80,12 @@ pressure-volume. It would need to be divided by a per-atom volume to
have units of stress (pressure), but an individual atom's volume is have units of stress (pressure), but an individual atom's volume is
not easy to compute in a deformed solid or a liquid. Thus, if the not easy to compute in a deformed solid or a liquid. Thus, if the
diagonal components of the per-atom stress tensor are summed for all diagonal components of the per-atom stress tensor are summed for all
atoms in the system and the sum is divided by 3V, where V is the atoms in the system and the sum is divided by dV, where d = dimension
volume of the system, the result should be -P, where P is the total and V is the volume of the system, the result should be -P, where P is
pressure of the system. the total pressure of the system.
These lines in an input script should yield that result. I.e. the These lines in an input script for a 3d system should yield that
last 2 columns of thermo output will be the same: result. I.e. the last 2 columns of thermo output will be the same:
compute peratom all stress/atom compute peratom all stress/atom
compute p all reduce sum c_peratom\[1\] c_peratom\[2\] c_peratom\[3\] compute p all reduce sum c_peratom\[1\] c_peratom\[2\] c_peratom\[3\]