Loading doc/src/fix_modify.txt +22 −3 Original line number Diff line number Diff line Loading @@ -14,13 +14,15 @@ fix_modify fix-ID keyword value ... :pre fix-ID = ID of the fix to modify :ulb,l one or more keyword/value pairs may be appended :l keyword = {temp} or {press} or {energy} or {respa} or {dynamic/dof} :l keyword = {temp} or {press} or {energy} or {respa} or {dynamic/dof} or {bodyforces} :l {temp} value = compute ID that calculates a temperature {press} value = compute ID that calculates a pressure {energy} value = {yes} or {no} {respa} value = {1} to {max respa level} or {0} (for outermost level) {dynamic/dof} value = {yes} or {no} yes/no = do or do not recompute the number of degrees of freedom (DOF) contributing to the temperature :pre yes/no = do or do not recompute the number of degrees of freedom (DOF) contributing to the temperature {bodyforces} value = {early} or {late} early/late = compute per-rigid-body forces and torques at post_force (early) or at final_integrate (late) :pre :ule [Examples:] Loading Loading @@ -101,6 +103,23 @@ compute to calculate temperature. See the "compute_modify dynamic/dof"_compute_modify.html command for a similar way to insure correct temperature normalization for those thermostats. The {bodyforces} keyword determines whether the resultant forces and torques acting on rigid bodies are computed at the post-force stage of a time step (i.e. right after per-atom forces have been computed and communicated among processors) or at the final-integrate stage (i.e. after all other fixes have finished their post-force tasks). This option applies for "fix rigid"_fix_rigid.html and "fix rigid/small"_fix_rigid.html, along with their nve, nvt, npt, and nph versions. It also applies for "fix poems"_fix_poems.html. Few fix styles actually do post-force tasks. Some of them cause modifications in the computed per-atoms forces (e.g. "fix addforce"_fix_addforce.html, "fix setforce"_fix_setforce.html, "fix spring"_fix_spring.html, "fix shake"_fix_shake.html, and "fix rattle"_fix_shake.html). These tasks are executed sequentially for each fix, following the order of their definitions in the input script. Therefore, once the {bodyforces} keyword is set as {early} for a given rigid-style fix, per-atom force modifications done by other fixes defined afterwards will have no effect on the per-body forces/torques it computes. [Restrictions:] none [Related commands:] Loading @@ -111,4 +130,4 @@ pressure"_compute_pressure.html, "thermo_style"_thermo_style.html [Default:] The option defaults are temp = ID defined by fix, press = ID defined by fix, energy = no, respa = 0. by fix, energy = no, respa = 0, bodyforces = late. doc/src/fix_poems.txt +6 −2 Original line number Diff line number Diff line Loading @@ -105,9 +105,13 @@ off, and there is only a single fix poems defined. [Restart, fix_modify, output, run start/stop, minimize info:] The "fix_modify"_fix_modify.html {bodyforces} option is supported by this fix style to set whether per-body forces and torques are computed early or late in a time step, i.e., at the post-force stage or at the final-integrate stage, respectively. No information about this fix is written to "binary restart files"_restart.html. None of the "fix_modify"_fix_modify.html options are relevant to this fix. No global or per-atom quantities are stored files"_restart.html. No global or per-atom quantities are stored by this fix for access by various "output commands"_Section_howto.html#howto_15. No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. Loading doc/src/fix_rigid.txt +5 −0 Original line number Diff line number Diff line Loading @@ -709,6 +709,11 @@ used to calculate the instantaneous pressure tensor. Note that the 2 NVT rigid fixes do not use any external compute to compute instantaneous temperature. The "fix_modify"_fix_modify.html {bodyforces} option is supported by all rigid styles to set whether per-body forces and torques are computed early or late in a time step, i.e., at the post-force stage or at the final-integrate stage, respectively. The 2 NVE rigid fixes compute a global scalar which can be accessed by various "output commands"_Section_howto.html#howto_15. The scalar value calculated by these fixes is "intensive". The scalar is the Loading Loading
doc/src/fix_modify.txt +22 −3 Original line number Diff line number Diff line Loading @@ -14,13 +14,15 @@ fix_modify fix-ID keyword value ... :pre fix-ID = ID of the fix to modify :ulb,l one or more keyword/value pairs may be appended :l keyword = {temp} or {press} or {energy} or {respa} or {dynamic/dof} :l keyword = {temp} or {press} or {energy} or {respa} or {dynamic/dof} or {bodyforces} :l {temp} value = compute ID that calculates a temperature {press} value = compute ID that calculates a pressure {energy} value = {yes} or {no} {respa} value = {1} to {max respa level} or {0} (for outermost level) {dynamic/dof} value = {yes} or {no} yes/no = do or do not recompute the number of degrees of freedom (DOF) contributing to the temperature :pre yes/no = do or do not recompute the number of degrees of freedom (DOF) contributing to the temperature {bodyforces} value = {early} or {late} early/late = compute per-rigid-body forces and torques at post_force (early) or at final_integrate (late) :pre :ule [Examples:] Loading Loading @@ -101,6 +103,23 @@ compute to calculate temperature. See the "compute_modify dynamic/dof"_compute_modify.html command for a similar way to insure correct temperature normalization for those thermostats. The {bodyforces} keyword determines whether the resultant forces and torques acting on rigid bodies are computed at the post-force stage of a time step (i.e. right after per-atom forces have been computed and communicated among processors) or at the final-integrate stage (i.e. after all other fixes have finished their post-force tasks). This option applies for "fix rigid"_fix_rigid.html and "fix rigid/small"_fix_rigid.html, along with their nve, nvt, npt, and nph versions. It also applies for "fix poems"_fix_poems.html. Few fix styles actually do post-force tasks. Some of them cause modifications in the computed per-atoms forces (e.g. "fix addforce"_fix_addforce.html, "fix setforce"_fix_setforce.html, "fix spring"_fix_spring.html, "fix shake"_fix_shake.html, and "fix rattle"_fix_shake.html). These tasks are executed sequentially for each fix, following the order of their definitions in the input script. Therefore, once the {bodyforces} keyword is set as {early} for a given rigid-style fix, per-atom force modifications done by other fixes defined afterwards will have no effect on the per-body forces/torques it computes. [Restrictions:] none [Related commands:] Loading @@ -111,4 +130,4 @@ pressure"_compute_pressure.html, "thermo_style"_thermo_style.html [Default:] The option defaults are temp = ID defined by fix, press = ID defined by fix, energy = no, respa = 0. by fix, energy = no, respa = 0, bodyforces = late.
doc/src/fix_poems.txt +6 −2 Original line number Diff line number Diff line Loading @@ -105,9 +105,13 @@ off, and there is only a single fix poems defined. [Restart, fix_modify, output, run start/stop, minimize info:] The "fix_modify"_fix_modify.html {bodyforces} option is supported by this fix style to set whether per-body forces and torques are computed early or late in a time step, i.e., at the post-force stage or at the final-integrate stage, respectively. No information about this fix is written to "binary restart files"_restart.html. None of the "fix_modify"_fix_modify.html options are relevant to this fix. No global or per-atom quantities are stored files"_restart.html. No global or per-atom quantities are stored by this fix for access by various "output commands"_Section_howto.html#howto_15. No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. Loading
doc/src/fix_rigid.txt +5 −0 Original line number Diff line number Diff line Loading @@ -709,6 +709,11 @@ used to calculate the instantaneous pressure tensor. Note that the 2 NVT rigid fixes do not use any external compute to compute instantaneous temperature. The "fix_modify"_fix_modify.html {bodyforces} option is supported by all rigid styles to set whether per-body forces and torques are computed early or late in a time step, i.e., at the post-force stage or at the final-integrate stage, respectively. The 2 NVE rigid fixes compute a global scalar which can be accessed by various "output commands"_Section_howto.html#howto_15. The scalar value calculated by these fixes is "intensive". The scalar is the Loading
