From 567b14392db994d6bc492d050f26eea114cf535d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Esm=C3=A9e=20Berger?= Date: Fri, 15 Nov 2024 15:49:54 +0100 Subject: [PATCH 1/2] Added momentum to the documentation of the compute.out file --- doc/gpumd/output_files/compute_out.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/gpumd/output_files/compute_out.rst b/doc/gpumd/output_files/compute_out.rst index f7d506c24..7f9260dff 100644 --- a/doc/gpumd/output_files/compute_out.rst +++ b/doc/gpumd/output_files/compute_out.rst @@ -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 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 `, the order of the output data is fixed as given above. From 237d436245f42631da3d0fcbf750b1510c0bc302 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Esm=C3=A9e=20Berger?= Date: Fri, 15 Nov 2024 15:54:08 +0100 Subject: [PATCH 2/2] Update momentum entry in the compute.out file --- doc/gpumd/output_files/compute_out.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/gpumd/output_files/compute_out.rst b/doc/gpumd/output_files/compute_out.rst index 7f9260dff..36f554182 100644 --- a/doc/gpumd/output_files/compute_out.rst +++ b/doc/gpumd/output_files/compute_out.rst @@ -22,7 +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 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 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 `, the order of the output data is fixed as given above.