Loading doc/Section_howto.html +3 −3 Original line number Diff line number Diff line Loading @@ -835,9 +835,9 @@ can be used for thermodynamic output. The user-defined ID of the compute is used along with an optional subscript as part of the <A HREF = "thermo_style.html">thermo_style</A> command. E.g. c_myTemp outputs the single scalar value generated by the compute; c_myTemp[2] outputs the 2nd vector value. Note that there is a <A HREF = "compute_sum.html">compute sum</A> command which sums per-atom quantities into a global scalar or vector. the 2nd vector value. Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command which can sum per-atom quantities into a global scalar or vector. </P> <P><A HREF = "fix.html">Fixes</A> can generate global scalar or vector values which can be output with thermodynamic output, e.g. the energy of an indenter's Loading doc/Section_howto.txt +2 −2 Original line number Diff line number Diff line Loading @@ -829,8 +829,8 @@ compute is used along with an optional subscript as part of the "thermo_style"_thermo_style.html command. E.g. c_myTemp outputs the single scalar value generated by the compute; c_myTemp\[2\] outputs the 2nd vector value. Note that there is a "compute sum"_compute_sum.html command which sums per-atom quantities into a global scalar or vector. reduce"_compute_reduce.html command which can sum per-atom quantities into a global scalar or vector. "Fixes"_fix.html can generate global scalar or vector values which can be output with thermodynamic output, e.g. the energy of an indenter's Loading doc/compute_pe.html +1 −1 Original line number Diff line number Diff line Loading @@ -31,7 +31,7 @@ compute molPE all pe bond angle dihedral improper entire system of atoms. The specified group must be "all". See the <A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom energies. These per-atom values could be summed for a group of atoms via the <A HREF = "compute_sum.html">compute sum</A> command. via the <A HREF = "compute_reduce.html">compute reduce</A> command. </P> <P>The energy is calulated by the various pair, bond, etc potentials defined for the simulation. If no extra keywords are listed, then the Loading doc/compute_pe.txt +1 −1 Original line number Diff line number Diff line Loading @@ -28,7 +28,7 @@ Define a computation that calculates the potential energy of the entire system of atoms. The specified group must be "all". See the "compute pe/atom"_compute_pe_atom.html command if you want per-atom energies. These per-atom values could be summed for a group of atoms via the "compute sum"_compute_sum.html command. via the "compute reduce"_compute_reduce.html command. The energy is calulated by the various pair, bond, etc potentials defined for the simulation. If no extra keywords are listed, then the Loading doc/compute_pressure.html +1 −1 Original line number Diff line number Diff line Loading @@ -32,7 +32,7 @@ compute 1 all pressure thermo_temp pair bond of atoms. The specified group must be "all". See the <A HREF = "compute_stress_atom.html">compute stress/atom</A> command if you want per-atom pressure (stress). These per-atom values could be summed for a group of atoms via the <A HREF = "compute_sum.html">compute sum</A> command. of atoms via the <A HREF = "compute_reduce.html">compute reduce</A> command. </P> <P>The pressure is computed by the formula </P> Loading Loading
doc/Section_howto.html +3 −3 Original line number Diff line number Diff line Loading @@ -835,9 +835,9 @@ can be used for thermodynamic output. The user-defined ID of the compute is used along with an optional subscript as part of the <A HREF = "thermo_style.html">thermo_style</A> command. E.g. c_myTemp outputs the single scalar value generated by the compute; c_myTemp[2] outputs the 2nd vector value. Note that there is a <A HREF = "compute_sum.html">compute sum</A> command which sums per-atom quantities into a global scalar or vector. the 2nd vector value. Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command which can sum per-atom quantities into a global scalar or vector. </P> <P><A HREF = "fix.html">Fixes</A> can generate global scalar or vector values which can be output with thermodynamic output, e.g. the energy of an indenter's Loading
doc/Section_howto.txt +2 −2 Original line number Diff line number Diff line Loading @@ -829,8 +829,8 @@ compute is used along with an optional subscript as part of the "thermo_style"_thermo_style.html command. E.g. c_myTemp outputs the single scalar value generated by the compute; c_myTemp\[2\] outputs the 2nd vector value. Note that there is a "compute sum"_compute_sum.html command which sums per-atom quantities into a global scalar or vector. reduce"_compute_reduce.html command which can sum per-atom quantities into a global scalar or vector. "Fixes"_fix.html can generate global scalar or vector values which can be output with thermodynamic output, e.g. the energy of an indenter's Loading
doc/compute_pe.html +1 −1 Original line number Diff line number Diff line Loading @@ -31,7 +31,7 @@ compute molPE all pe bond angle dihedral improper entire system of atoms. The specified group must be "all". See the <A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom energies. These per-atom values could be summed for a group of atoms via the <A HREF = "compute_sum.html">compute sum</A> command. via the <A HREF = "compute_reduce.html">compute reduce</A> command. </P> <P>The energy is calulated by the various pair, bond, etc potentials defined for the simulation. If no extra keywords are listed, then the Loading
doc/compute_pe.txt +1 −1 Original line number Diff line number Diff line Loading @@ -28,7 +28,7 @@ Define a computation that calculates the potential energy of the entire system of atoms. The specified group must be "all". See the "compute pe/atom"_compute_pe_atom.html command if you want per-atom energies. These per-atom values could be summed for a group of atoms via the "compute sum"_compute_sum.html command. via the "compute reduce"_compute_reduce.html command. The energy is calulated by the various pair, bond, etc potentials defined for the simulation. If no extra keywords are listed, then the Loading
doc/compute_pressure.html +1 −1 Original line number Diff line number Diff line Loading @@ -32,7 +32,7 @@ compute 1 all pressure thermo_temp pair bond of atoms. The specified group must be "all". See the <A HREF = "compute_stress_atom.html">compute stress/atom</A> command if you want per-atom pressure (stress). These per-atom values could be summed for a group of atoms via the <A HREF = "compute_sum.html">compute sum</A> command. of atoms via the <A HREF = "compute_reduce.html">compute reduce</A> command. </P> <P>The pressure is computed by the formula </P> Loading
