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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1111 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-01 16:46:50 +00:00
parent 8779ea9807
commit 05ccdfc151
14 changed files with 249 additions and 41 deletions
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11
doc/compute.txt
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@ -50,12 +50,14 @@ ave/spatial"_fix_ave_spatial.html commands.
See this "howto section"_Section_howto.html#4_15 for a summary of
various LAMMPS output options.
LAMMPS creates its own global computes for thermodynamic output. Two
computes are always created, named "thermo_temp" and
"thermo_pressure", as if these commands had been invoked:
LAMMPS creates its own global computes for thermodynamic output.
Three computes are always created, named "thermo_temp",
"thermo_pressure", and"thermo_pe", as if these commands had been
invoked in the input script:
compute thermo_temp all temp
compute thermo_pressure all pressure thermo_temp :pre
compute thermo_pressure all pressure thermo_temp
compute thermo_pe all pe :pre
Additional computes are created if the thermo style requires it. See
the documentation for the "thermo_style"_thermo_style.html command.
@ -89,6 +91,7 @@ defined in LAMMPS:
"ebond/atom"_compute_ebond_atom.html - bond energy for each atom
"epair/atom"_compute_epair_atom.html - pairwise energy for each atom
"ke/atom"_compute_ke_atom.html - kinetic energy for each atom
"pe"_compute_pe.html - potential energy
"pressure"_compute_pressure.html - total pressure and pressure tensor
"rotate/dipole"_compute_rotate_dipole.html - rotational energy of dipolar atoms
"rotate/gran"_compute_rotate_gran.html - rotational energy of granular atoms