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Add momentum to documentation of compute.out file #787

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Add momentum to documentation of compute.out file #787

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567b143
Added momentum to the documentation of the compute.out file
EsmeeBerger Nov 15, 2024
237d436
Update momentum entry in the compute.out file
EsmeeBerger Nov 15, 2024
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1 change: 1 addition & 0 deletions doc/gpumd/output_files/compute_out.rst
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Expand Up @@ -22,6 +22,7 @@ Assuming that the system is divided into :math:`M` groups according to the group
* if virial is computed, there are :math:`3M` columns of group virials (in units of eV) from left to right in a form similar to that for force
* if the potential part of the heat current is computed, there are :math:`3M` columns of group potential heat currents (in units of eV\ :math:`^{3/2}` amu\ :math:`^{-1/2}`) from left to right in a form similar to that for force
* if the kinetic part of the heat current is computed, there are :math:`3M` columns of group kinetic heat currents (in units of eV\ :math:`^{3/2}` amu\ :math:`^{-1/2}`) from left to right in a form similar to that for force
* if momentum is computed, there are :math:`3M` columns of group momenta (in units of amu\ :math:`^{1/2}` eV\ :math:`^{1/2}`) from left to right in a form similar to that for force
* if temperature is computed, the last second column is the total energy of the thermostat coupling to the heat source region (in units of eV) and the last column is the total energy of the thermostat coupling to the heat sink region (in units of eV)

Note that regardless of the order of properties in the :ref:`compute keyword <kw_compute>`, the order of the output data is fixed as given above.