git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15073 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -618,13 +618,13 @@ This is indicated by additional letters in parenthesis: c = USER-CUDA,
|
|||||||
g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
<col width="12%" />
|
|
||||||
<col width="15%" />
|
<col width="15%" />
|
||||||
<col width="13%" />
|
<col width="13%" />
|
||||||
<col width="11%" />
|
<col width="11%" />
|
||||||
<col width="12%" />
|
<col width="12%" />
|
||||||
<col width="11%" />
|
<col width="11%" />
|
||||||
<col width="16%" />
|
<col width="16%" />
|
||||||
|
<col width="11%" />
|
||||||
<col width="12%" />
|
<col width="12%" />
|
||||||
</colgroup>
|
</colgroup>
|
||||||
<tbody valign="top">
|
<tbody valign="top">
|
||||||
@ -639,129 +639,129 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo/weight</span></a></td>
|
<td><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo/weight</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ave_spatial.html"><span class="doc">ave/spatial</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_ave_time.html"><span class="doc">ave/time</span></a></td>
|
<td><a class="reference internal" href="fix_ave_time.html"><span class="doc">ave/time</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_balance.html"><span class="doc">balance</span></a></td>
|
<td><a class="reference internal" href="fix_balance.html"><span class="doc">balance</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_bond_break.html"><span class="doc">bond/break</span></a></td>
|
<td><a class="reference internal" href="fix_bond_break.html"><span class="doc">bond/break</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_bond_create.html"><span class="doc">bond/create</span></a></td>
|
<td><a class="reference internal" href="fix_bond_create.html"><span class="doc">bond/create</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_bond_swap.html"><span class="doc">bond/swap</span></a></td>
|
<td><a class="reference internal" href="fix_bond_swap.html"><span class="doc">bond/swap</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_box_relax.html"><span class="doc">box/relax</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_box_relax.html"><span class="doc">box/relax</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_deform.html"><span class="doc">deform (k)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_deform.html"><span class="doc">deform (k)</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_deposit.html"><span class="doc">deposit</span></a></td>
|
<td><a class="reference internal" href="fix_deposit.html"><span class="doc">deposit</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_drag.html"><span class="doc">drag</span></a></td>
|
<td><a class="reference internal" href="fix_drag.html"><span class="doc">drag</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_dt_reset.html"><span class="doc">dt/reset</span></a></td>
|
<td><a class="reference internal" href="fix_dt_reset.html"><span class="doc">dt/reset</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_efield.html"><span class="doc">efield</span></a></td>
|
<td><a class="reference internal" href="fix_efield.html"><span class="doc">efield</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ehex.html"><span class="doc">ehex</span></a></td>
|
<td><a class="reference internal" href="fix_ehex.html"><span class="doc">ehex</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_enforce2d.html"><span class="doc">enforce2d (c)</span></a></td>
|
<td><a class="reference internal" href="fix_enforce2d.html"><span class="doc">enforce2d (c)</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_evaporate.html"><span class="doc">evaporate</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_evaporate.html"><span class="doc">evaporate</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_external.html"><span class="doc">external</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_external.html"><span class="doc">external</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_freeze.html"><span class="doc">freeze (c)</span></a></td>
|
<td><a class="reference internal" href="fix_freeze.html"><span class="doc">freeze (c)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_gcmc.html"><span class="doc">gcmc</span></a></td>
|
<td><a class="reference internal" href="fix_gcmc.html"><span class="doc">gcmc</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_gld.html"><span class="doc">gld</span></a></td>
|
<td><a class="reference internal" href="fix_gld.html"><span class="doc">gld</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_gravity.html"><span class="doc">gravity (co)</span></a></td>
|
<td><a class="reference internal" href="fix_gravity.html"><span class="doc">gravity (co)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_heat.html"><span class="doc">heat</span></a></td>
|
<td><a class="reference internal" href="fix_heat.html"><span class="doc">heat</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_indent.html"><span class="doc">indent</span></a></td>
|
<td><a class="reference internal" href="fix_indent.html"><span class="doc">indent</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_langevin.html"><span class="doc">langevin (k)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_langevin.html"><span class="doc">langevin (k)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_lineforce.html"><span class="doc">lineforce</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_lineforce.html"><span class="doc">lineforce</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_momentum.html"><span class="doc">momentum</span></a></td>
|
<td><a class="reference internal" href="fix_momentum.html"><span class="doc">momentum</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_move.html"><span class="doc">move</span></a></td>
|
<td><a class="reference internal" href="fix_move.html"><span class="doc">move</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_msst.html"><span class="doc">msst</span></a></td>
|
<td><a class="reference internal" href="fix_msst.html"><span class="doc">msst</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_neb.html"><span class="doc">neb</span></a></td>
|
<td><a class="reference internal" href="fix_neb.html"><span class="doc">neb</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nh.html"><span class="doc">nph (ko)</span></a></td>
|
<td><a class="reference internal" href="fix_nh.html"><span class="doc">nph (ko)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nphug.html"><span class="doc">nphug (o)</span></a></td>
|
<td><a class="reference internal" href="fix_nphug.html"><span class="doc">nphug (o)</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_nph_asphere.html"><span class="doc">nph/asphere (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_nph_asphere.html"><span class="doc">nph/asphere (o)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_nph_body.html"><span class="doc">nph/body</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nph_body.html"><span class="doc">nph/body</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_nph_sphere.html"><span class="doc">nph/sphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_nph_sphere.html"><span class="doc">nph/sphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nh.html"><span class="doc">npt (ckio)</span></a></td>
|
<td><a class="reference internal" href="fix_nh.html"><span class="doc">npt (ckio)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_npt_asphere.html"><span class="doc">npt/asphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_npt_asphere.html"><span class="doc">npt/asphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_npt_body.html"><span class="doc">npt/body</span></a></td>
|
<td><a class="reference internal" href="fix_npt_body.html"><span class="doc">npt/body</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_npt_sphere.html"><span class="doc">npt/sphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_npt_sphere.html"><span class="doc">npt/sphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve.html"><span class="doc">nve (ckio)</span></a></td>
|
<td><a class="reference internal" href="fix_nve.html"><span class="doc">nve (ckio)</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_nve_asphere.html"><span class="doc">nve/asphere (i)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_nve_asphere.html"><span class="doc">nve/asphere (i)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_nve_asphere_noforce.html"><span class="doc">nve/asphere/noforce</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_asphere_noforce.html"><span class="doc">nve/asphere/noforce</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_nve_body.html"><span class="doc">nve/body</span></a></td>
|
<td><a class="reference internal" href="fix_nve_body.html"><span class="doc">nve/body</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_limit.html"><span class="doc">nve/limit</span></a></td>
|
<td><a class="reference internal" href="fix_nve_limit.html"><span class="doc">nve/limit</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_line.html"><span class="doc">nve/line</span></a></td>
|
<td><a class="reference internal" href="fix_nve_line.html"><span class="doc">nve/line</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_noforce.html"><span class="doc">nve/noforce</span></a></td>
|
<td><a class="reference internal" href="fix_nve_noforce.html"><span class="doc">nve/noforce</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_sphere.html"><span class="doc">nve/sphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_nve_sphere.html"><span class="doc">nve/sphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_tri.html"><span class="doc">nve/tri</span></a></td>
|
<td><a class="reference internal" href="fix_nve_tri.html"><span class="doc">nve/tri</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_nh.html"><span class="doc">nvt (ciko)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_nh.html"><span class="doc">nvt (ciko)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_nvt_asphere.html"><span class="doc">nvt/asphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nvt_asphere.html"><span class="doc">nvt/asphere (o)</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_nvt_body.html"><span class="doc">nvt/body</span></a></td>
|
<td><a class="reference internal" href="fix_nvt_body.html"><span class="doc">nvt/body</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nvt_sllod.html"><span class="doc">nvt/sllod (io)</span></a></td>
|
<td><a class="reference internal" href="fix_nvt_sllod.html"><span class="doc">nvt/sllod (io)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nvt_sphere.html"><span class="doc">nvt/sphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_nvt_sphere.html"><span class="doc">nvt/sphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_oneway.html"><span class="doc">oneway</span></a></td>
|
<td><a class="reference internal" href="fix_oneway.html"><span class="doc">oneway</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_orient_fcc.html"><span class="doc">orient/fcc</span></a></td>
|
<td><a class="reference internal" href="fix_orient_fcc.html"><span class="doc">orient/fcc</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_planeforce.html"><span class="doc">planeforce</span></a></td>
|
<td><a class="reference internal" href="fix_planeforce.html"><span class="doc">planeforce</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_poems.html"><span class="doc">poems</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_poems.html"><span class="doc">poems</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_pour.html"><span class="doc">pour</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_pour.html"><span class="doc">pour</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_press_berendsen.html"><span class="doc">press/berendsen</span></a></td>
|
<td><a class="reference internal" href="fix_press_berendsen.html"><span class="doc">press/berendsen</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_print.html"><span class="doc">print</span></a></td>
|
<td><a class="reference internal" href="fix_print.html"><span class="doc">print</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_property_atom.html"><span class="doc">property/atom</span></a></td>
|
<td><a class="reference internal" href="fix_property_atom.html"><span class="doc">property/atom</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_qeq_comb.html"><span class="doc">qeq/comb (o)</span></a></td>
|
<td><a class="reference internal" href="fix_qeq_comb.html"><span class="doc">qeq/comb (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/dynamic</span></a></td>
|
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/dynamic</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/fire</span></a></td>
|
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/fire</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/point</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/point</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/shielded</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/shielded</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/slater</span></a></td>
|
<td><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/slater</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_shake.html"><span class="doc">rattle</span></a></td>
|
<td><a class="reference internal" href="fix_shake.html"><span class="doc">rattle</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_reax_bonds.html"><span class="doc">reax/bonds</span></a></td>
|
<td><a class="reference internal" href="fix_reax_bonds.html"><span class="doc">reax/bonds</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_recenter.html"><span class="doc">recenter</span></a></td>
|
<td><a class="reference internal" href="fix_recenter.html"><span class="doc">recenter</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_restrain.html"><span class="doc">restrain</span></a></td>
|
<td><a class="reference internal" href="fix_restrain.html"><span class="doc">restrain</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid (o)</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid (o)</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nph (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nph (o)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/npt (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/npt (o)</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nve (o)</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nve (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nvt (o)</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nvt (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small (o)</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nph</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nph</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/npt</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/npt</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nve</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nve</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nvt</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nvt</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_setforce.html"><span class="doc">setforce (ck)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_setforce.html"><span class="doc">setforce (ck)</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_shake.html"><span class="doc">shake (c)</span></a></td>
|
<td><a class="reference internal" href="fix_shake.html"><span class="doc">shake (c)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_spring.html"><span class="doc">spring</span></a></td>
|
<td><a class="reference internal" href="fix_spring.html"><span class="doc">spring</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_spring_rg.html"><span class="doc">spring/rg</span></a></td>
|
<td><a class="reference internal" href="fix_spring_rg.html"><span class="doc">spring/rg</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_spring_self.html"><span class="doc">spring/self</span></a></td>
|
<td><a class="reference internal" href="fix_spring_self.html"><span class="doc">spring/self</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_srd.html"><span class="doc">srd</span></a></td>
|
<td><a class="reference internal" href="fix_srd.html"><span class="doc">srd</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_store_force.html"><span class="doc">store/force</span></a></td>
|
<td><a class="reference internal" href="fix_store_force.html"><span class="doc">store/force</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_store_state.html"><span class="doc">store/state</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_store_state.html"><span class="doc">store/state</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_temp_berendsen.html"><span class="doc">temp/berendsen (c)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_temp_berendsen.html"><span class="doc">temp/berendsen (c)</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csld</span></a></td>
|
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csld</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csvr</span></a></td>
|
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csvr</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_temp_rescale.html"><span class="doc">temp/rescale (c)</span></a></td>
|
<td><a class="reference internal" href="fix_temp_rescale.html"><span class="doc">temp/rescale (c)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_tfmc.html"><span class="doc">tfmc</span></a></td>
|
<td><a class="reference internal" href="fix_tfmc.html"><span class="doc">tfmc</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">thermal/conductivity</span></a></td>
|
<td><a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">thermal/conductivity</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_tmd.html"><span class="doc">tmd</span></a></td>
|
<td><a class="reference internal" href="fix_tmd.html"><span class="doc">tmd</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_tune_kspace.html"><span class="doc">tune/kspace</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_tune_kspace.html"><span class="doc">tune/kspace</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_vector.html"><span class="doc">vector</span></a></td>
|
<td><a class="reference internal" href="fix_vector.html"><span class="doc">vector</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_viscosity.html"><span class="doc">viscosity</span></a></td>
|
<td><a class="reference internal" href="fix_viscosity.html"><span class="doc">viscosity</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_viscous.html"><span class="doc">viscous (c)</span></a></td>
|
<td><a class="reference internal" href="fix_viscous.html"><span class="doc">viscous (c)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/colloid</span></a></td>
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/colloid</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall_gran.html"><span class="doc">wall/gran</span></a></td>
|
<td><a class="reference internal" href="fix_wall_gran.html"><span class="doc">wall/gran</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/harmonic</span></a></td>
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/harmonic</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj1043</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj1043</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj126</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj126</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj93</span></a></td>
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj93</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall_piston.html"><span class="doc">wall/piston</span></a></td>
|
<td><a class="reference internal" href="fix_wall_piston.html"><span class="doc">wall/piston</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall_reflect.html"><span class="doc">wall/reflect (k)</span></a></td>
|
<td><a class="reference internal" href="fix_wall_reflect.html"><span class="doc">wall/reflect (k)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall_region.html"><span class="doc">wall/region</span></a></td>
|
<td><a class="reference internal" href="fix_wall_region.html"><span class="doc">wall/region</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall_srd.html"><span class="doc">wall/srd</span></a></td>
|
<td><a class="reference internal" href="fix_wall_srd.html"><span class="doc">wall/srd</span></a></td>
|
||||||
<td> </td>
|
<td> </td>
|
||||||
|
<td> </td>
|
||||||
</tr>
|
</tr>
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
@ -771,74 +771,74 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<colgroup>
|
<colgroup>
|
||||||
<col width="15%" />
|
<col width="15%" />
|
||||||
<col width="15%" />
|
<col width="15%" />
|
||||||
<col width="15%" />
|
|
||||||
<col width="20%" />
|
<col width="20%" />
|
||||||
<col width="14%" />
|
<col width="14%" />
|
||||||
<col width="22%" />
|
<col width="22%" />
|
||||||
|
<col width="15%" />
|
||||||
</colgroup>
|
</colgroup>
|
||||||
<tbody valign="top">
|
<tbody valign="top">
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_adapt_fep.html"><span class="doc">adapt/fep</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_adapt_fep.html"><span class="doc">adapt/fep</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_addtorque.html"><span class="doc">addtorque</span></a></td>
|
<td><a class="reference internal" href="fix_addtorque.html"><span class="doc">addtorque</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_atc.html"><span class="doc">atc</span></a></td>
|
<td><a class="reference internal" href="fix_atc.html"><span class="doc">atc</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ave_correlate_long.html"><span class="doc">ave/correlate/long</span></a></td>
|
<td><a class="reference internal" href="fix_ave_correlate_long.html"><span class="doc">ave/correlate/long</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ave_spatial_sphere.html"><span class="doc">ave/spatial/sphere</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_colvars.html"><span class="doc">colvars</span></a></td>
|
<td><a class="reference internal" href="fix_colvars.html"><span class="doc">colvars</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_drude.html"><span class="doc">drude</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_drude.html"><span class="doc">drude</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_drude_transform.html"><span class="doc">drude/transform/direct</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_drude_transform.html"><span class="doc">drude/transform/direct</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_drude_transform.html"><span class="doc">drude/transform/reverse</span></a></td>
|
<td><a class="reference internal" href="fix_drude_transform.html"><span class="doc">drude/transform/reverse</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_eos_cv.html"><span class="doc">eos/cv</span></a></td>
|
<td><a class="reference internal" href="fix_eos_cv.html"><span class="doc">eos/cv</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_eos_table.html"><span class="doc">eos/table</span></a></td>
|
<td><a class="reference internal" href="fix_eos_table.html"><span class="doc">eos/table</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_gle.html"><span class="doc">gle</span></a></td>
|
<td><a class="reference internal" href="fix_gle.html"><span class="doc">gle</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_imd.html"><span class="doc">imd</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_imd.html"><span class="doc">imd</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_ipi.html"><span class="doc">ipi</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ipi.html"><span class="doc">ipi</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_langevin_drude.html"><span class="doc">langevin/drude</span></a></td>
|
<td><a class="reference internal" href="fix_langevin_drude.html"><span class="doc">langevin/drude</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_langevin_eff.html"><span class="doc">langevin/eff</span></a></td>
|
<td><a class="reference internal" href="fix_langevin_eff.html"><span class="doc">langevin/eff</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_lb_fluid.html"><span class="doc">lb/fluid</span></a></td>
|
<td><a class="reference internal" href="fix_lb_fluid.html"><span class="doc">lb/fluid</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_lb_momentum.html"><span class="doc">lb/momentum</span></a></td>
|
<td><a class="reference internal" href="fix_lb_momentum.html"><span class="doc">lb/momentum</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_lb_pc.html"><span class="doc">lb/pc</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_lb_pc.html"><span class="doc">lb/pc</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><span class="doc">lb/rigid/pc/sphere</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><span class="doc">lb/rigid/pc/sphere</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_lb_viscous.html"><span class="doc">lb/viscous</span></a></td>
|
<td><a class="reference internal" href="fix_lb_viscous.html"><span class="doc">lb/viscous</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_meso.html"><span class="doc">meso</span></a></td>
|
<td><a class="reference internal" href="fix_meso.html"><span class="doc">meso</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_manifoldforce.html"><span class="doc">manifoldforce</span></a></td>
|
<td><a class="reference internal" href="fix_manifoldforce.html"><span class="doc">manifoldforce</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_meso_stationary.html"><span class="doc">meso/stationary</span></a></td>
|
<td><a class="reference internal" href="fix_meso_stationary.html"><span class="doc">meso/stationary</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_nve_manifold_rattle.html"><span class="doc">nve/manifold/rattle</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_nve_manifold_rattle.html"><span class="doc">nve/manifold/rattle</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_nvt_manifold_rattle.html"><span class="doc">nvt/manifold/rattle</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nvt_manifold_rattle.html"><span class="doc">nvt/manifold/rattle</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">nph/eff</span></a></td>
|
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">nph/eff</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">npt/eff</span></a></td>
|
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">npt/eff</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_eff.html"><span class="doc">nve/eff</span></a></td>
|
<td><a class="reference internal" href="fix_nve_eff.html"><span class="doc">nve/eff</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">nvt/eff</span></a></td>
|
<td><a class="reference internal" href="fix_nh_eff.html"><span class="doc">nvt/eff</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_nvt_sllod_eff.html"><span class="doc">nvt/sllod/eff</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_nvt_sllod_eff.html"><span class="doc">nvt/sllod/eff</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_phonon.html"><span class="doc">phonon</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_phonon.html"><span class="doc">phonon</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_pimd.html"><span class="doc">pimd</span></a></td>
|
<td><a class="reference internal" href="fix_pimd.html"><span class="doc">pimd</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_qbmsst.html"><span class="doc">qbmsst</span></a></td>
|
<td><a class="reference internal" href="fix_qbmsst.html"><span class="doc">qbmsst</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_qeq_reax.html"><span class="doc">qeq/reax</span></a></td>
|
<td><a class="reference internal" href="fix_qeq_reax.html"><span class="doc">qeq/reax</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_qmmm.html"><span class="doc">qmmm</span></a></td>
|
<td><a class="reference internal" href="fix_qmmm.html"><span class="doc">qmmm</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_qtb.html"><span class="doc">qtb</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_qtb.html"><span class="doc">qtb</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_reax_bonds.html"><span class="doc">reax/c/bonds</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_reax_bonds.html"><span class="doc">reax/c/bonds</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_reaxc_species.html"><span class="doc">reax/c/species</span></a></td>
|
<td><a class="reference internal" href="fix_reaxc_species.html"><span class="doc">reax/c/species</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_saed_vtk.html"><span class="doc">saed/vtk</span></a></td>
|
<td><a class="reference internal" href="fix_saed_vtk.html"><span class="doc">saed/vtk</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_shardlow.html"><span class="doc">shardlow</span></a></td>
|
<td><a class="reference internal" href="fix_shardlow.html"><span class="doc">shardlow</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_smd.html"><span class="doc">smd</span></a></td>
|
<td><a class="reference internal" href="fix_smd.html"><span class="doc">smd</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_smd_adjust_dt.html"><span class="doc">smd/adjust/dt</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_smd_adjust_dt.html"><span class="doc">smd/adjust/dt</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_smd_integrate_tlsph.html"><span class="doc">smd/integrate/tlsph</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_smd_integrate_tlsph.html"><span class="doc">smd/integrate/tlsph</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_smd_integrate_ulsph.html"><span class="doc">smd/integrate/ulsph</span></a></td>
|
<td><a class="reference internal" href="fix_smd_integrate_ulsph.html"><span class="doc">smd/integrate/ulsph</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_smd_move_triangulated_surface.html"><span class="doc">smd/move/triangulated/surface</span></a></td>
|
<td><a class="reference internal" href="fix_smd_move_triangulated_surface.html"><span class="doc">smd/move/triangulated/surface</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_smd_setvel.html"><span class="doc">smd/setvel</span></a></td>
|
<td><a class="reference internal" href="fix_smd_setvel.html"><span class="doc">smd/setvel</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_smd_tlsph_reference_configuration.html"><span class="doc">smd/tlsph/reference/configuration</span></a></td>
|
<td><a class="reference internal" href="fix_smd_tlsph_reference_configuration.html"><span class="doc">smd/tlsph/reference/configuration</span></a></td>
|
||||||
|
<td><a class="reference internal" href="fix_smd_wall_surface.html"><span class="doc">smd/wall/surface</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_smd_wall_surface.html"><span class="doc">smd/wall/surface</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_temp_rescale_eff.html"><span class="doc">temp/rescale/eff</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_temp_rescale_eff.html"><span class="doc">temp/rescale/eff</span></a></td>
|
|
||||||
<td><a class="reference internal" href="fix_ti_rs.html"><span class="doc">ti/rs</span></a></td>
|
<td><a class="reference internal" href="fix_ti_rs.html"><span class="doc">ti/rs</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ti_spring.html"><span class="doc">ti/spring</span></a></td>
|
<td><a class="reference internal" href="fix_ti_spring.html"><span class="doc">ti/spring</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm/mod</span></a></td>
|
<td><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm/mod</span></a></td>
|
||||||
<td> </td>
|
<td> </td>
|
||||||
|
<td> </td>
|
||||||
</tr>
|
</tr>
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|||||||
@ -1086,7 +1086,7 @@ the sheared fluid and integrate the SLLOD equations of motion for the
|
|||||||
system. Fix nvt/sllod uses <a class="reference internal" href="compute_temp_deform.html"><span class="doc">compute temp/deform</span></a> to compute a thermal temperature
|
system. Fix nvt/sllod uses <a class="reference internal" href="compute_temp_deform.html"><span class="doc">compute temp/deform</span></a> to compute a thermal temperature
|
||||||
by subtracting out the streaming velocity of the shearing atoms. The
|
by subtracting out the streaming velocity of the shearing atoms. The
|
||||||
velocity profile or other properties of the fluid can be monitored via
|
velocity profile or other properties of the fluid can be monitored via
|
||||||
the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> command.</p>
|
the <span class="xref doc">fix ave/spatial</span> command.</p>
|
||||||
<p>As discussed in the previous section on non-orthogonal simulation
|
<p>As discussed in the previous section on non-orthogonal simulation
|
||||||
boxes, the amount of tilt or skew that can be applied is limited by
|
boxes, the amount of tilt or skew that can be applied is limited by
|
||||||
LAMMPS for computational efficiency to be 1/2 of the parallel box
|
LAMMPS for computational efficiency to be 1/2 of the parallel box
|
||||||
@ -2011,13 +2011,13 @@ on each of two regions to add/subtract specified amounts of energy to
|
|||||||
both regions. In both cases, the resulting temperatures of the two
|
both regions. In both cases, the resulting temperatures of the two
|
||||||
regions can be monitored with the “compute temp/region” command and
|
regions can be monitored with the “compute temp/region” command and
|
||||||
the temperature profile of the intermediate region can be monitored
|
the temperature profile of the intermediate region can be monitored
|
||||||
with the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> and <a class="reference internal" href="compute_ke_atom.html"><span class="doc">compute ke/atom</span></a> commands.</p>
|
with the <span class="xref doc">fix ave/spatial</span> and <a class="reference internal" href="compute_ke_atom.html"><span class="doc">compute ke/atom</span></a> commands.</p>
|
||||||
<p>The third method is to perform a reverse non-equilibrium MD simulation
|
<p>The third method is to perform a reverse non-equilibrium MD simulation
|
||||||
using the <a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">fix thermal/conductivity</span></a>
|
using the <a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">fix thermal/conductivity</span></a>
|
||||||
command which implements the rNEMD algorithm of Muller-Plathe.
|
command which implements the rNEMD algorithm of Muller-Plathe.
|
||||||
Kinetic energy is swapped between atoms in two different layers of the
|
Kinetic energy is swapped between atoms in two different layers of the
|
||||||
simulation box. This induces a temperature gradient between the two
|
simulation box. This induces a temperature gradient between the two
|
||||||
layers which can be monitored with the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> and <a class="reference internal" href="compute_ke_atom.html"><span class="doc">compute ke/atom</span></a> commands. The fix tallies the
|
layers which can be monitored with the <span class="xref doc">fix ave/spatial</span> and <a class="reference internal" href="compute_ke_atom.html"><span class="doc">compute ke/atom</span></a> commands. The fix tallies the
|
||||||
cumulative energy transfer that it performs. See the <a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">fix thermal/conductivity</span></a> command for
|
cumulative energy transfer that it performs. See the <a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">fix thermal/conductivity</span></a> command for
|
||||||
details.</p>
|
details.</p>
|
||||||
<p>The fourth method is based on the Green-Kubo (GK) formula which
|
<p>The fourth method is based on the Green-Kubo (GK) formula which
|
||||||
@ -2060,7 +2060,7 @@ used to shear the fluid in between them, again with some kind of
|
|||||||
thermostat that modifies only the thermal (non-shearing) components of
|
thermostat that modifies only the thermal (non-shearing) components of
|
||||||
velocity to prevent the fluid from heating up.</p>
|
velocity to prevent the fluid from heating up.</p>
|
||||||
<p>In both cases, the velocity profile setup in the fluid by this
|
<p>In both cases, the velocity profile setup in the fluid by this
|
||||||
procedure can be monitored by the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> command, which determines
|
procedure can be monitored by the <span class="xref doc">fix ave/spatial</span> command, which determines
|
||||||
grad(Vstream) in the equation above. E.g. the derivative in the
|
grad(Vstream) in the equation above. E.g. the derivative in the
|
||||||
y-direction of the Vx component of fluid motion or grad(Vstream) =
|
y-direction of the Vx component of fluid motion or grad(Vstream) =
|
||||||
dVx/dy. The Pxy off-diagonal component of the pressure or stress
|
dVx/dy. The Pxy off-diagonal component of the pressure or stress
|
||||||
@ -2073,7 +2073,7 @@ using the <a class="reference internal" href="fix_viscosity.html"><span class="d
|
|||||||
the rNEMD algorithm of Muller-Plathe. Momentum in one dimension is
|
the rNEMD algorithm of Muller-Plathe. Momentum in one dimension is
|
||||||
swapped between atoms in two different layers of the simulation box in
|
swapped between atoms in two different layers of the simulation box in
|
||||||
a different dimension. This induces a velocity gradient which can be
|
a different dimension. This induces a velocity gradient which can be
|
||||||
monitored with the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> command.
|
monitored with the <span class="xref doc">fix ave/spatial</span> command.
|
||||||
The fix tallies the cummulative momentum transfer that it performs.
|
The fix tallies the cummulative momentum transfer that it performs.
|
||||||
See the <a class="reference internal" href="fix_viscosity.html"><span class="doc">fix viscosity</span></a> command for details.</p>
|
See the <a class="reference internal" href="fix_viscosity.html"><span class="doc">fix viscosity</span></a> command for details.</p>
|
||||||
<p>The fourth method is based on the Green-Kubo (GK) formula which
|
<p>The fourth method is based on the Green-Kubo (GK) formula which
|
||||||
|
|||||||
@ -457,60 +457,60 @@ with the :doc:`appropriate accelerated package <Section_accelerate>`.
|
|||||||
This is indicated by additional letters in parenthesis: c = USER-CUDA,
|
This is indicated by additional letters in parenthesis: c = USER-CUDA,
|
||||||
g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
|
g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
|
||||||
|
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`adapt <fix_adapt>` | :doc:`addforce (c) <fix_addforce>` | :doc:`append/atoms <fix_append_atoms>` | :doc:`atom/swap <fix_atom_swap>` | :doc:`aveforce (c) <fix_aveforce>` | :doc:`ave/atom <fix_ave_atom>` | :doc:`ave/chunk <fix_ave_chunk>` | :doc:`ave/correlate <fix_ave_correlate>` |
|
| :doc:`adapt <fix_adapt>` | :doc:`addforce (c) <fix_addforce>` | :doc:`append/atoms <fix_append_atoms>` | :doc:`atom/swap <fix_atom_swap>` | :doc:`aveforce (c) <fix_aveforce>` | :doc:`ave/atom <fix_ave_atom>` | :doc:`ave/chunk <fix_ave_chunk>` | :doc:`ave/correlate <fix_ave_correlate>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`ave/histo <fix_ave_histo>` | :doc:`ave/histo/weight <fix_ave_histo>` | :doc:`ave/spatial <fix_ave_spatial>` | :doc:`ave/time <fix_ave_time>` | :doc:`balance <fix_balance>` | :doc:`bond/break <fix_bond_break>` | :doc:`bond/create <fix_bond_create>` | :doc:`bond/swap <fix_bond_swap>` |
|
| :doc:`ave/histo <fix_ave_histo>` | :doc:`ave/histo/weight <fix_ave_histo>` | :doc:`ave/time <fix_ave_time>` | :doc:`balance <fix_balance>` | :doc:`bond/break <fix_bond_break>` | :doc:`bond/create <fix_bond_create>` | :doc:`bond/swap <fix_bond_swap>` | :doc:`box/relax <fix_box_relax>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`box/relax <fix_box_relax>` | :doc:`deform (k) <fix_deform>` | :doc:`deposit <fix_deposit>` | :doc:`drag <fix_drag>` | :doc:`dt/reset <fix_dt_reset>` | :doc:`efield <fix_efield>` | :doc:`ehex <fix_ehex>` | :doc:`enforce2d (c) <fix_enforce2d>` |
|
| :doc:`deform (k) <fix_deform>` | :doc:`deposit <fix_deposit>` | :doc:`drag <fix_drag>` | :doc:`dt/reset <fix_dt_reset>` | :doc:`efield <fix_efield>` | :doc:`ehex <fix_ehex>` | :doc:`enforce2d (c) <fix_enforce2d>` | :doc:`evaporate <fix_evaporate>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`evaporate <fix_evaporate>` | :doc:`external <fix_external>` | :doc:`freeze (c) <fix_freeze>` | :doc:`gcmc <fix_gcmc>` | :doc:`gld <fix_gld>` | :doc:`gravity (co) <fix_gravity>` | :doc:`heat <fix_heat>` | :doc:`indent <fix_indent>` |
|
| :doc:`external <fix_external>` | :doc:`freeze (c) <fix_freeze>` | :doc:`gcmc <fix_gcmc>` | :doc:`gld <fix_gld>` | :doc:`gravity (co) <fix_gravity>` | :doc:`heat <fix_heat>` | :doc:`indent <fix_indent>` | :doc:`langevin (k) <fix_langevin>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`langevin (k) <fix_langevin>` | :doc:`lineforce <fix_lineforce>` | :doc:`momentum <fix_momentum>` | :doc:`move <fix_move>` | :doc:`msst <fix_msst>` | :doc:`neb <fix_neb>` | :doc:`nph (ko) <fix_nh>` | :doc:`nphug (o) <fix_nphug>` |
|
| :doc:`lineforce <fix_lineforce>` | :doc:`momentum <fix_momentum>` | :doc:`move <fix_move>` | :doc:`msst <fix_msst>` | :doc:`neb <fix_neb>` | :doc:`nph (ko) <fix_nh>` | :doc:`nphug (o) <fix_nphug>` | :doc:`nph/asphere (o) <fix_nph_asphere>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`nph/asphere (o) <fix_nph_asphere>` | :doc:`nph/body <fix_nph_body>` | :doc:`nph/sphere (o) <fix_nph_sphere>` | :doc:`npt (ckio) <fix_nh>` | :doc:`npt/asphere (o) <fix_npt_asphere>` | :doc:`npt/body <fix_npt_body>` | :doc:`npt/sphere (o) <fix_npt_sphere>` | :doc:`nve (ckio) <fix_nve>` |
|
| :doc:`nph/body <fix_nph_body>` | :doc:`nph/sphere (o) <fix_nph_sphere>` | :doc:`npt (ckio) <fix_nh>` | :doc:`npt/asphere (o) <fix_npt_asphere>` | :doc:`npt/body <fix_npt_body>` | :doc:`npt/sphere (o) <fix_npt_sphere>` | :doc:`nve (ckio) <fix_nve>` | :doc:`nve/asphere (i) <fix_nve_asphere>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`nve/asphere (i) <fix_nve_asphere>` | :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>` | :doc:`nve/body <fix_nve_body>` | :doc:`nve/limit <fix_nve_limit>` | :doc:`nve/line <fix_nve_line>` | :doc:`nve/noforce <fix_nve_noforce>` | :doc:`nve/sphere (o) <fix_nve_sphere>` | :doc:`nve/tri <fix_nve_tri>` |
|
| :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>` | :doc:`nve/body <fix_nve_body>` | :doc:`nve/limit <fix_nve_limit>` | :doc:`nve/line <fix_nve_line>` | :doc:`nve/noforce <fix_nve_noforce>` | :doc:`nve/sphere (o) <fix_nve_sphere>` | :doc:`nve/tri <fix_nve_tri>` | :doc:`nvt (ciko) <fix_nh>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`nvt (ciko) <fix_nh>` | :doc:`nvt/asphere (o) <fix_nvt_asphere>` | :doc:`nvt/body <fix_nvt_body>` | :doc:`nvt/sllod (io) <fix_nvt_sllod>` | :doc:`nvt/sphere (o) <fix_nvt_sphere>` | :doc:`oneway <fix_oneway>` | :doc:`orient/fcc <fix_orient_fcc>` | :doc:`planeforce <fix_planeforce>` |
|
| :doc:`nvt/asphere (o) <fix_nvt_asphere>` | :doc:`nvt/body <fix_nvt_body>` | :doc:`nvt/sllod (io) <fix_nvt_sllod>` | :doc:`nvt/sphere (o) <fix_nvt_sphere>` | :doc:`oneway <fix_oneway>` | :doc:`orient/fcc <fix_orient_fcc>` | :doc:`planeforce <fix_planeforce>` | :doc:`poems <fix_poems>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`poems <fix_poems>` | :doc:`pour <fix_pour>` | :doc:`press/berendsen <fix_press_berendsen>` | :doc:`print <fix_print>` | :doc:`property/atom <fix_property_atom>` | :doc:`qeq/comb (o) <fix_qeq_comb>` | :doc:`qeq/dynamic <fix_qeq>` | :doc:`qeq/fire <fix_qeq>` |
|
| :doc:`pour <fix_pour>` | :doc:`press/berendsen <fix_press_berendsen>` | :doc:`print <fix_print>` | :doc:`property/atom <fix_property_atom>` | :doc:`qeq/comb (o) <fix_qeq_comb>` | :doc:`qeq/dynamic <fix_qeq>` | :doc:`qeq/fire <fix_qeq>` | :doc:`qeq/point <fix_qeq>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`qeq/point <fix_qeq>` | :doc:`qeq/shielded <fix_qeq>` | :doc:`qeq/slater <fix_qeq>` | :doc:`rattle <fix_shake>` | :doc:`reax/bonds <fix_reax_bonds>` | :doc:`recenter <fix_recenter>` | :doc:`restrain <fix_restrain>` | :doc:`rigid (o) <fix_rigid>` |
|
| :doc:`qeq/shielded <fix_qeq>` | :doc:`qeq/slater <fix_qeq>` | :doc:`rattle <fix_shake>` | :doc:`reax/bonds <fix_reax_bonds>` | :doc:`recenter <fix_recenter>` | :doc:`restrain <fix_restrain>` | :doc:`rigid (o) <fix_rigid>` | :doc:`rigid/nph (o) <fix_rigid>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`rigid/nph (o) <fix_rigid>` | :doc:`rigid/npt (o) <fix_rigid>` | :doc:`rigid/nve (o) <fix_rigid>` | :doc:`rigid/nvt (o) <fix_rigid>` | :doc:`rigid/small (o) <fix_rigid>` | :doc:`rigid/small/nph <fix_rigid>` | :doc:`rigid/small/npt <fix_rigid>` | :doc:`rigid/small/nve <fix_rigid>` |
|
| :doc:`rigid/npt (o) <fix_rigid>` | :doc:`rigid/nve (o) <fix_rigid>` | :doc:`rigid/nvt (o) <fix_rigid>` | :doc:`rigid/small (o) <fix_rigid>` | :doc:`rigid/small/nph <fix_rigid>` | :doc:`rigid/small/npt <fix_rigid>` | :doc:`rigid/small/nve <fix_rigid>` | :doc:`rigid/small/nvt <fix_rigid>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`rigid/small/nvt <fix_rigid>` | :doc:`setforce (ck) <fix_setforce>` | :doc:`shake (c) <fix_shake>` | :doc:`spring <fix_spring>` | :doc:`spring/rg <fix_spring_rg>` | :doc:`spring/self <fix_spring_self>` | :doc:`srd <fix_srd>` | :doc:`store/force <fix_store_force>` |
|
| :doc:`setforce (ck) <fix_setforce>` | :doc:`shake (c) <fix_shake>` | :doc:`spring <fix_spring>` | :doc:`spring/rg <fix_spring_rg>` | :doc:`spring/self <fix_spring_self>` | :doc:`srd <fix_srd>` | :doc:`store/force <fix_store_force>` | :doc:`store/state <fix_store_state>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`store/state <fix_store_state>` | :doc:`temp/berendsen (c) <fix_temp_berendsen>` | :doc:`temp/csld <fix_temp_csvr>` | :doc:`temp/csvr <fix_temp_csvr>` | :doc:`temp/rescale (c) <fix_temp_rescale>` | :doc:`tfmc <fix_tfmc>` | :doc:`thermal/conductivity <fix_thermal_conductivity>` | :doc:`tmd <fix_tmd>` |
|
| :doc:`temp/berendsen (c) <fix_temp_berendsen>` | :doc:`temp/csld <fix_temp_csvr>` | :doc:`temp/csvr <fix_temp_csvr>` | :doc:`temp/rescale (c) <fix_temp_rescale>` | :doc:`tfmc <fix_tfmc>` | :doc:`thermal/conductivity <fix_thermal_conductivity>` | :doc:`tmd <fix_tmd>` | :doc:`ttm <fix_ttm>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`ttm <fix_ttm>` | :doc:`tune/kspace <fix_tune_kspace>` | :doc:`vector <fix_vector>` | :doc:`viscosity <fix_viscosity>` | :doc:`viscous (c) <fix_viscous>` | :doc:`wall/colloid <fix_wall>` | :doc:`wall/gran <fix_wall_gran>` | :doc:`wall/harmonic <fix_wall>` |
|
| :doc:`tune/kspace <fix_tune_kspace>` | :doc:`vector <fix_vector>` | :doc:`viscosity <fix_viscosity>` | :doc:`viscous (c) <fix_viscous>` | :doc:`wall/colloid <fix_wall>` | :doc:`wall/gran <fix_wall_gran>` | :doc:`wall/harmonic <fix_wall>` | :doc:`wall/lj1043 <fix_wall>` |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`wall/lj1043 <fix_wall>` | :doc:`wall/lj126 <fix_wall>` | :doc:`wall/lj93 <fix_wall>` | :doc:`wall/piston <fix_wall_piston>` | :doc:`wall/reflect (k) <fix_wall_reflect>` | :doc:`wall/region <fix_wall_region>` | :doc:`wall/srd <fix_wall_srd>` | |
|
| :doc:`wall/lj126 <fix_wall>` | :doc:`wall/lj93 <fix_wall>` | :doc:`wall/piston <fix_wall_piston>` | :doc:`wall/reflect (k) <fix_wall_reflect>` | :doc:`wall/region <fix_wall_region>` | :doc:`wall/srd <fix_wall_srd>` | | |
|
||||||
+------------------------------------------+------------------------------------------------------+----------------------------------------------+---------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
|
|
||||||
These are additional fix styles in USER packages, which can be used if
|
These are additional fix styles in USER packages, which can be used if
|
||||||
:ref:`LAMMPS is built with the appropriate package <start_3>`.
|
:ref:`LAMMPS is built with the appropriate package <start_3>`.
|
||||||
|
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`adapt/fep <fix_adapt_fep>` | :doc:`addtorque <fix_addtorque>` | :doc:`atc <fix_atc>` | :doc:`ave/correlate/long <fix_ave_correlate_long>` | :doc:`ave/spatial/sphere <fix_ave_spatial_sphere>` | :doc:`colvars <fix_colvars>` |
|
| :doc:`adapt/fep <fix_adapt_fep>` | :doc:`addtorque <fix_addtorque>` | :doc:`atc <fix_atc>` | :doc:`ave/correlate/long <fix_ave_correlate_long>` | :doc:`colvars <fix_colvars>` | :doc:`drude <fix_drude>` |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`drude <fix_drude>` | :doc:`drude/transform/direct <fix_drude_transform>` | :doc:`drude/transform/reverse <fix_drude_transform>` | :doc:`eos/cv <fix_eos_cv>` | :doc:`eos/table <fix_eos_table>` | :doc:`gle <fix_gle>` |
|
| :doc:`drude/transform/direct <fix_drude_transform>` | :doc:`drude/transform/reverse <fix_drude_transform>` | :doc:`eos/cv <fix_eos_cv>` | :doc:`eos/table <fix_eos_table>` | :doc:`gle <fix_gle>` | :doc:`imd <fix_imd>` |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`imd <fix_imd>` | :doc:`ipi <fix_ipi>` | :doc:`langevin/drude <fix_langevin_drude>` | :doc:`langevin/eff <fix_langevin_eff>` | :doc:`lb/fluid <fix_lb_fluid>` | :doc:`lb/momentum <fix_lb_momentum>` |
|
| :doc:`ipi <fix_ipi>` | :doc:`langevin/drude <fix_langevin_drude>` | :doc:`langevin/eff <fix_langevin_eff>` | :doc:`lb/fluid <fix_lb_fluid>` | :doc:`lb/momentum <fix_lb_momentum>` | :doc:`lb/pc <fix_lb_pc>` |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`lb/pc <fix_lb_pc>` | :doc:`lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>` | :doc:`lb/viscous <fix_lb_viscous>` | :doc:`meso <fix_meso>` | :doc:`manifoldforce <fix_manifoldforce>` | :doc:`meso/stationary <fix_meso_stationary>` |
|
| :doc:`lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>` | :doc:`lb/viscous <fix_lb_viscous>` | :doc:`meso <fix_meso>` | :doc:`manifoldforce <fix_manifoldforce>` | :doc:`meso/stationary <fix_meso_stationary>` | :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>` |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>` | :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>` | :doc:`nph/eff <fix_nh_eff>` | :doc:`npt/eff <fix_nh_eff>` | :doc:`nve/eff <fix_nve_eff>` | :doc:`nvt/eff <fix_nh_eff>` |
|
| :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>` | :doc:`nph/eff <fix_nh_eff>` | :doc:`npt/eff <fix_nh_eff>` | :doc:`nve/eff <fix_nve_eff>` | :doc:`nvt/eff <fix_nh_eff>` | :doc:`nvt/sllod/eff <fix_nvt_sllod_eff>` |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`nvt/sllod/eff <fix_nvt_sllod_eff>` | :doc:`phonon <fix_phonon>` | :doc:`pimd <fix_pimd>` | :doc:`qbmsst <fix_qbmsst>` | :doc:`qeq/reax <fix_qeq_reax>` | :doc:`qmmm <fix_qmmm>` |
|
| :doc:`phonon <fix_phonon>` | :doc:`pimd <fix_pimd>` | :doc:`qbmsst <fix_qbmsst>` | :doc:`qeq/reax <fix_qeq_reax>` | :doc:`qmmm <fix_qmmm>` | :doc:`qtb <fix_qtb>` |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`qtb <fix_qtb>` | :doc:`reax/c/bonds <fix_reax_bonds>` | :doc:`reax/c/species <fix_reaxc_species>` | :doc:`saed/vtk <fix_saed_vtk>` | :doc:`shardlow <fix_shardlow>` | :doc:`smd <fix_smd>` |
|
| :doc:`reax/c/bonds <fix_reax_bonds>` | :doc:`reax/c/species <fix_reaxc_species>` | :doc:`saed/vtk <fix_saed_vtk>` | :doc:`shardlow <fix_shardlow>` | :doc:`smd <fix_smd>` | :doc:`smd/adjust/dt <fix_smd_adjust_dt>` |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`smd/adjust/dt <fix_smd_adjust_dt>` | :doc:`smd/integrate/tlsph <fix_smd_integrate_tlsph>` | :doc:`smd/integrate/ulsph <fix_smd_integrate_ulsph>` | :doc:`smd/move/triangulated/surface <fix_smd_move_triangulated_surface>` | :doc:`smd/setvel <fix_smd_setvel>` | :doc:`smd/tlsph/reference/configuration <fix_smd_tlsph_reference_configuration>` |
|
| :doc:`smd/integrate/tlsph <fix_smd_integrate_tlsph>` | :doc:`smd/integrate/ulsph <fix_smd_integrate_ulsph>` | :doc:`smd/move/triangulated/surface <fix_smd_move_triangulated_surface>` | :doc:`smd/setvel <fix_smd_setvel>` | :doc:`smd/tlsph/reference/configuration <fix_smd_tlsph_reference_configuration>` | :doc:`smd/wall/surface <fix_smd_wall_surface>` |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
| :doc:`smd/wall/surface <fix_smd_wall_surface>` | :doc:`temp/rescale/eff <fix_temp_rescale_eff>` | :doc:`ti/rs <fix_ti_rs>` | :doc:`ti/spring <fix_ti_spring>` | :doc:`ttm/mod <fix_ttm>` | |
|
| :doc:`temp/rescale/eff <fix_temp_rescale_eff>` | :doc:`ti/rs <fix_ti_rs>` | :doc:`ti/spring <fix_ti_spring>` | :doc:`ttm/mod <fix_ttm>` | | |
|
||||||
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+
|
+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
|
||||||
|
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|||||||
@ -359,11 +359,12 @@ Restrictions
|
|||||||
|
|
||||||
If you use the *ortho* or *triclinic* keywords, then at the point in
|
If you use the *ortho* or *triclinic* keywords, then at the point in
|
||||||
the input script when this command is issued, no :doc:`dumps <dump>` can
|
the input script when this command is issued, no :doc:`dumps <dump>` can
|
||||||
be active, nor can a :doc:`fix ave/spatial <fix_ave_spatial>` or :doc:`fix deform <fix_deform>` be active. This is because these commands
|
be active, nor can a :doc:`fix deform <fix_deform>` be active. This is
|
||||||
test whether the simulation box is orthogonal when they are first
|
because these commands test whether the simulation box is orthogonal
|
||||||
issued. Note that these commands can be used in your script before a
|
when they are first issued. Note that these commands can be used in
|
||||||
change_box command is issued, so long as an :doc:`undump <undump>` or
|
your script before a change_box command is issued, so long as an
|
||||||
:doc:`unfix <unfix>` command is also used to turn them off.
|
:doc:`undump <undump>` or :doc:`unfix <unfix>` command is also used to
|
||||||
|
turn them off.
|
||||||
|
|
||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|||||||
@ -106,11 +106,10 @@ ways:
|
|||||||
* Global values can be output via the :doc:`thermo_style custom <thermo_style>` or :doc:`fix ave/time <fix_ave_time>` command.
|
* Global values can be output via the :doc:`thermo_style custom <thermo_style>` or :doc:`fix ave/time <fix_ave_time>` command.
|
||||||
Or the values can be referenced in a :doc:`variable equal <variable>` or
|
Or the values can be referenced in a :doc:`variable equal <variable>` or
|
||||||
:doc:`variable atom <variable>` command.
|
:doc:`variable atom <variable>` command.
|
||||||
* Per-atom values can be output via the :doc:`dump custom <dump>` command
|
* Per-atom values can be output via the :doc:`dump custom <dump>` command.
|
||||||
or the :doc:`fix ave/spatial <fix_ave_spatial>` command. Or they can be
|
Or they can be time-averaged via the :doc:`fix ave/atom <fix_ave_atom>`
|
||||||
time-averaged via the :doc:`fix ave/atom <fix_ave_atom>` command or
|
command or reduced by the :doc:`compute reduce <compute_reduce>`
|
||||||
reduced by the :doc:`compute reduce <compute_reduce>` command. Or the
|
command. Or the per-atom values can be referenced in an :doc:`atom-style variable <variable>`.
|
||||||
per-atom values can be referenced in an :doc:`atom-style variable <variable>`.
|
|
||||||
* Local values can be reduced by the :doc:`compute reduce <compute_reduce>` command, or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command, or output by the :doc:`dump local <dump>` command.
|
* Local values can be reduced by the :doc:`compute reduce <compute_reduce>` command, or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command, or output by the :doc:`dump local <dump>` command.
|
||||||
The results of computes that calculate global quantities can be either
|
The results of computes that calculate global quantities can be either
|
||||||
"intensive" or "extensive" values. Intensive means the value is
|
"intensive" or "extensive" values. Intensive means the value is
|
||||||
@ -261,8 +260,7 @@ Restrictions
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`uncompute <uncompute>`, :doc:`compute_modify <compute_modify>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/spatial <fix_ave_spatial>`,
|
:doc:`uncompute <uncompute>`, :doc:`compute_modify <compute_modify>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/histo <fix_ave_histo>`
|
||||||
:doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/histo <fix_ave_histo>`
|
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|
||||||
|
|||||||
@ -107,7 +107,7 @@ in the group. This is useful so that the values can be used by other
|
|||||||
:ref:`output commands <howto_15>` that take computes as
|
:ref:`output commands <howto_15>` that take computes as
|
||||||
inputs. See for example, the :doc:`compute reduce <compute_reduce>`,
|
inputs. See for example, the :doc:`compute reduce <compute_reduce>`,
|
||||||
:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/histo <fix_ave_histo>`,
|
:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/histo <fix_ave_histo>`,
|
||||||
:doc:`fix ave/spatial <fix_ave_spatial>`, and :doc:`atom-style variable <variable>` commands.
|
:doc:`fix ave/chunk <fix_ave_chunk>`, and :doc:`atom-style variable <variable>` commands.
|
||||||
|
|
||||||
The list of possible attributes is the same as that used by the :doc:`dump custom <dump>` command, which describes their meaning, with some
|
The list of possible attributes is the same as that used by the :doc:`dump custom <dump>` command, which describes their meaning, with some
|
||||||
additional quantities that are only defined for certain :doc:`atom styles <atom_style>`. Basically, this augmented list gives an
|
additional quantities that are only defined for certain :doc:`atom styles <atom_style>`. Basically, this augmented list gives an
|
||||||
@ -171,7 +171,7 @@ Restrictions
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`dump custom <dump>`, :doc:`compute reduce <compute_reduce>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/spatial <fix_ave_spatial>`,
|
:doc:`dump custom <dump>`, :doc:`compute reduce <compute_reduce>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
|
||||||
:doc:`fix property/atom <fix_property_atom>`
|
:doc:`fix property/atom <fix_property_atom>`
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|||||||
@ -90,7 +90,7 @@ fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/resc
|
|||||||
off an incorrect stream velocity, yielding a bogus thermal
|
off an incorrect stream velocity, yielding a bogus thermal
|
||||||
temperature. You should NOT assume that your atoms are streaming at
|
temperature. You should NOT assume that your atoms are streaming at
|
||||||
the same rate the box is deforming. Rather, you should monitor their
|
the same rate the box is deforming. Rather, you should monitor their
|
||||||
velocity profile, e.g. via the :doc:`fix ave/spatial <fix_ave_spatial>`
|
velocity profile, e.g. via the :doc:`fix ave/chunk <fix_ave_chunk>`
|
||||||
command. And you can compare the results of this compute to :doc:`compute temp/profile <compute_temp_profile>`, which actually calculates the
|
command. And you can compare the results of this compute to :doc:`compute temp/profile <compute_temp_profile>`, which actually calculates the
|
||||||
stream profile before subtracting it. If the two computes do not give
|
stream profile before subtracting it. If the two computes do not give
|
||||||
roughly the same temperature, then your atoms are not streaming
|
roughly the same temperature, then your atoms are not streaming
|
||||||
|
|||||||
@ -131,11 +131,10 @@ In LAMMPS, the values generated by a fix can be used in several ways:
|
|||||||
* Global values can be output via the :doc:`thermo_style custom <thermo_style>` or :doc:`fix ave/time <fix_ave_time>` command.
|
* Global values can be output via the :doc:`thermo_style custom <thermo_style>` or :doc:`fix ave/time <fix_ave_time>` command.
|
||||||
Or the values can be referenced in a :doc:`variable equal <variable>` or
|
Or the values can be referenced in a :doc:`variable equal <variable>` or
|
||||||
:doc:`variable atom <variable>` command.
|
:doc:`variable atom <variable>` command.
|
||||||
* Per-atom values can be output via the :doc:`dump custom <dump>` command
|
* Per-atom values can be output via the :doc:`dump custom <dump>` command.
|
||||||
or the :doc:`fix ave/spatial <fix_ave_spatial>` command. Or they can be
|
Or they can be time-averaged via the :doc:`fix ave/atom <fix_ave_atom>`
|
||||||
time-averaged via the :doc:`fix ave/atom <fix_ave_atom>` command or
|
command or reduced by the :doc:`compute reduce <compute_reduce>`
|
||||||
reduced by the :doc:`compute reduce <compute_reduce>` command. Or the
|
command. Or the per-atom values can be referenced in an :doc:`atom-style variable <variable>`.
|
||||||
per-atom values can be referenced in an :doc:`atom-style variable <variable>`.
|
|
||||||
* Local values can be reduced by the :doc:`compute reduce <compute_reduce>` command, or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command.
|
* Local values can be reduced by the :doc:`compute reduce <compute_reduce>` command, or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command.
|
||||||
See this :ref:`howto section <howto_15>` for a summary of
|
See this :ref:`howto section <howto_15>` for a summary of
|
||||||
various LAMMPS output options, many of which involve fixes.
|
various LAMMPS output options, many of which involve fixes.
|
||||||
@ -176,7 +175,6 @@ of :ref:`this page <cmd_5>`.
|
|||||||
* :doc:`ave/chunk <fix_ave_chunk>` - compute per-chunk time-averaged quantities
|
* :doc:`ave/chunk <fix_ave_chunk>` - compute per-chunk time-averaged quantities
|
||||||
* :doc:`ave/correlate <fix_ave_correlate>` - compute/output time correlations
|
* :doc:`ave/correlate <fix_ave_correlate>` - compute/output time correlations
|
||||||
* :doc:`ave/histo <fix_ave_histo>` - compute/output time-averaged histograms
|
* :doc:`ave/histo <fix_ave_histo>` - compute/output time-averaged histograms
|
||||||
* :doc:`ave/spatial <fix_ave_spatial>` - compute/output time-averaged per-atom quantities by layer
|
|
||||||
* :doc:`ave/time <fix_ave_time>` - compute/output global time-averaged quantities
|
* :doc:`ave/time <fix_ave_time>` - compute/output global time-averaged quantities
|
||||||
* :doc:`balance <fix_balance>` - perform dynamic load-balancing
|
* :doc:`balance <fix_balance>` - perform dynamic load-balancing
|
||||||
* :doc:`bond/break <fix_bond_break>` - break bonds on the fly
|
* :doc:`bond/break <fix_bond_break>` - break bonds on the fly
|
||||||
|
|||||||
@ -41,7 +41,7 @@ Description
|
|||||||
|
|
||||||
Use one or more per-atom vectors as inputs every few timesteps, and
|
Use one or more per-atom vectors as inputs every few timesteps, and
|
||||||
average them atom by atom over longer timescales. The resulting
|
average them atom by atom over longer timescales. The resulting
|
||||||
per-atom averages can be used by other :ref:`output commands <howto_15>` such as the :doc:`fix ave/spatial <fix_ave_spatial>` or :doc:`dump custom <dump>` commands.
|
per-atom averages can be used by other :ref:`output commands <howto_15>` such as the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>` commands.
|
||||||
|
|
||||||
The group specified with the command means only atoms within the group
|
The group specified with the command means only atoms within the group
|
||||||
have their averages computed. Results are set to 0.0 for atoms not in
|
have their averages computed. Results are set to 0.0 for atoms not in
|
||||||
@ -152,7 +152,7 @@ Restrictions
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`compute <compute>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/spatial <fix_ave_spatial>`, :doc:`fix ave/time <fix_ave_time>`,
|
:doc:`compute <compute>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
|
||||||
:doc:`variable <variable>`,
|
:doc:`variable <variable>`,
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|||||||
@ -73,8 +73,8 @@ Examples
|
|||||||
|
|
||||||
**NOTE:**
|
**NOTE:**
|
||||||
|
|
||||||
If you are trying to replace an older fix ave/spatial command with the
|
If you are trying to replace a deprectated fix ave/spatial command
|
||||||
newer, more flexible fix ave/chunk and :doc:`compute chunk/atom <compute_chunk_atom>` commands, you simply need to split
|
with the newer, more flexible fix ave/chunk and :doc:`compute chunk/atom <compute_chunk_atom>` commands, you simply need to split
|
||||||
the fix ave/spatial arguments across the two new commands. For
|
the fix ave/spatial arguments across the two new commands. For
|
||||||
example, this command:
|
example, this command:
|
||||||
|
|
||||||
|
|||||||
@ -87,10 +87,9 @@ Each listed value can be the result of a :doc:`compute <compute>` or
|
|||||||
:doc:`variable <variable>`. In each case, the compute, fix, or variable
|
:doc:`variable <variable>`. In each case, the compute, fix, or variable
|
||||||
must produce a global quantity, not a per-atom or local quantity. If
|
must produce a global quantity, not a per-atom or local quantity. If
|
||||||
you wish to spatial- or time-average or histogram per-atom quantities
|
you wish to spatial- or time-average or histogram per-atom quantities
|
||||||
from a compute, fix, or variable, then see the :doc:`fix ave/spatial <fix_ave_spatial>`, :doc:`fix ave/atom <fix_ave_atom>`,
|
from a compute, fix, or variable, then see the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`, or
|
||||||
or :doc:`fix ave/histo <fix_ave_histo>` commands. If you wish to
|
:doc:`fix ave/histo <fix_ave_histo>` commands. If you wish to convert a
|
||||||
convert a per-atom quantity into a single global value, see the
|
per-atom quantity into a single global value, see the :doc:`compute reduce <compute_reduce>` command.
|
||||||
:doc:`compute reduce <compute_reduce>` command.
|
|
||||||
|
|
||||||
:doc:`Computes <compute>` that produce global quantities are those which
|
:doc:`Computes <compute>` that produce global quantities are those which
|
||||||
do not have the word *atom* in their style name. Only a few
|
do not have the word *atom* in their style name. Only a few
|
||||||
@ -340,7 +339,7 @@ Related commands
|
|||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`fix ave/correlate/long <fix_ave_correlate_long>`,
|
:doc:`fix ave/correlate/long <fix_ave_correlate_long>`,
|
||||||
:doc:`compute <compute>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/spatial <fix_ave_spatial>`,
|
:doc:`compute <compute>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
|
||||||
:doc:`fix ave/histo <fix_ave_histo>`, :doc:`variable <variable>`
|
:doc:`fix ave/histo <fix_ave_histo>`, :doc:`variable <variable>`
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|||||||
@ -346,7 +346,7 @@ Restrictions
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/spatial <fix_ave_spatial>`, :doc:`fix ave/time <fix_ave_time>`,
|
:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
|
||||||
:doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
|
:doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|||||||
@ -85,7 +85,7 @@ Each listed value can be the result of a :doc:`compute <compute>` or
|
|||||||
:doc:`variable <variable>`. In each case, the compute, fix, or variable
|
:doc:`variable <variable>`. In each case, the compute, fix, or variable
|
||||||
must produce a global quantity, not a per-atom or local quantity. If
|
must produce a global quantity, not a per-atom or local quantity. If
|
||||||
you wish to spatial- or time-average or histogram per-atom quantities
|
you wish to spatial- or time-average or histogram per-atom quantities
|
||||||
from a compute, fix, or variable, then see the :doc:`fix ave/spatial <fix_ave_spatial>`, :doc:`fix ave/atom <fix_ave_atom>`,
|
from a compute, fix, or variable, then see the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`,
|
||||||
or :doc:`fix ave/histo <fix_ave_histo>` commands. If you wish to sum a
|
or :doc:`fix ave/histo <fix_ave_histo>` commands. If you wish to sum a
|
||||||
per-atom quantity into a single global quantity, see the :doc:`compute reduce <compute_reduce>` command.
|
per-atom quantity into a single global quantity, see the :doc:`compute reduce <compute_reduce>` command.
|
||||||
|
|
||||||
@ -337,7 +337,7 @@ Restrictions
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/spatial <fix_ave_spatial>`, :doc:`fix ave/histo <fix_ave_histo>`,
|
:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`,
|
||||||
:doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
|
:doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
|
||||||
|
|
||||||
Default
|
Default
|
||||||
|
|||||||
@ -524,7 +524,7 @@ box without explicit remapping of their coordinates.
|
|||||||
box. E.g. for a shearing system the box deformation velocity may vary
|
box. E.g. for a shearing system the box deformation velocity may vary
|
||||||
from 0 at the bottom to 10 at the top of the box. But the stream
|
from 0 at the bottom to 10 at the top of the box. But the stream
|
||||||
velocity profile of the atoms may vary from -5 at the bottom to +5 at
|
velocity profile of the atoms may vary from -5 at the bottom to +5 at
|
||||||
the top. You can monitor these effects using the :doc:`fix ave/spatial <fix_ave_spatial>`, :doc:`compute temp/deform <compute_temp_deform>`, and :doc:`compute temp/profile <compute_temp_profile>` commands. One way to induce
|
the top. You can monitor these effects using the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`compute temp/deform <compute_temp_deform>`, and :doc:`compute temp/profile <compute_temp_profile>` commands. One way to induce
|
||||||
atoms to stream consistent with the box deformation is to give them an
|
atoms to stream consistent with the box deformation is to give them an
|
||||||
initial velocity profile, via the :doc:`velocity ramp <velocity>`
|
initial velocity profile, via the :doc:`velocity ramp <velocity>`
|
||||||
command, that matches the box deformation rate. This also typically
|
command, that matches the box deformation rate. This also typically
|
||||||
|
|||||||
@ -68,8 +68,8 @@ temperature profile (assuming z = edim) to the file tmp.profile:
|
|||||||
|
|
||||||
compute ke all ke/atom
|
compute ke all ke/atom
|
||||||
variable temp atom c_ke/1.5
|
variable temp atom c_ke/1.5
|
||||||
fix 3 all ave/spatial 10 100 1000 z lower 0.05 v_temp &
|
compute layers all chunk/atom bin/1d z lower 0.05 units reduced
|
||||||
file tmp.profile units reduced
|
fix 3 all ave/chunk 10 100 1000 layers v_temp file tmp.profile
|
||||||
|
|
||||||
Note that by default, Nswap = 1, though this can be changed by the
|
Note that by default, Nswap = 1, though this can be changed by the
|
||||||
optional *swap* keyword. Setting this parameter appropriately, in
|
optional *swap* keyword. Setting this parameter appropriately, in
|
||||||
@ -154,8 +154,8 @@ bewteen solvent particles.
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`fix ehex <fix_ehex>`, :doc:`fix heat <fix_heat>`,
|
:doc:`fix ehex <fix_ehex>`, :doc:`fix heat <fix_heat>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix viscosity <fix_viscosity>`,
|
||||||
:doc:`fix ave/spatial <fix_ave_spatial>`, :doc:`fix viscosity <fix_viscosity>`, :doc:`compute heat/flux <compute_heat_flux>`
|
:doc:`compute heat/flux <compute_heat_flux>`
|
||||||
|
|
||||||
Default
|
Default
|
||||||
"""""""
|
"""""""
|
||||||
|
|||||||
@ -65,8 +65,8 @@ which writes the profile to the file tmp.profile:
|
|||||||
|
|
||||||
.. parsed-literal::
|
.. parsed-literal::
|
||||||
|
|
||||||
fix f1 all ave/spatial 100 10 1000 z lower 0.05 vx &
|
compute layers all chunk/atom z lower 0.05 units reduced
|
||||||
file tmp.profile units reduced
|
fix f1 all ave/chunk 100 10 1000 layers vx file tmp.profile
|
||||||
|
|
||||||
Note that by default, Nswap = 1 and vtarget = INF, though this can be
|
Note that by default, Nswap = 1 and vtarget = INF, though this can be
|
||||||
changed by the optional *swap* and *vtarget* keywords. When vtarget =
|
changed by the optional *swap* and *vtarget* keywords. When vtarget =
|
||||||
@ -158,7 +158,7 @@ solvent particles.
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`fix ave/spatial <fix_ave_spatial>`, :doc:`fix thermal/conductivity <fix_thermal_conductivity>`
|
:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix thermal/conductivity <fix_thermal_conductivity>`
|
||||||
|
|
||||||
Default
|
Default
|
||||||
"""""""
|
"""""""
|
||||||
|
|||||||
@ -312,7 +312,8 @@ for dephasing.
|
|||||||
|
|
||||||
This command cannot be used when any fixes are defined that keep track
|
This command cannot be used when any fixes are defined that keep track
|
||||||
of elapsed time to perform time-dependent operations. Examples
|
of elapsed time to perform time-dependent operations. Examples
|
||||||
include the "ave" fixes such as :doc:`fix ave/spatial <fix_ave_spatial>`. Also :doc:`fix dt/reset <fix_dt_reset>` and :doc:`fix deposit <fix_deposit>`.
|
include the "ave" fixes such as :doc:`fix ave/chunk <fix_ave_chunk>`.
|
||||||
|
Also :doc:`fix dt/reset <fix_dt_reset>` and :doc:`fix deposit <fix_deposit>`.
|
||||||
|
|
||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|||||||
@ -293,7 +293,8 @@ restart, but :doc:`fix langevin <fix_langevin>` will not.
|
|||||||
|
|
||||||
This command cannot be used when any fixes are defined that keep track
|
This command cannot be used when any fixes are defined that keep track
|
||||||
of elapsed time to perform time-dependent operations. Examples
|
of elapsed time to perform time-dependent operations. Examples
|
||||||
include the "ave" fixes such as :doc:`fix ave/spatial <fix_ave_spatial>`. Also :doc:`fix dt/reset <fix_dt_reset>` and :doc:`fix deposit <fix_deposit>`.
|
include the "ave" fixes such as :doc:`fix ave/chunk <fix_ave_chunk>`.
|
||||||
|
Also :doc:`fix dt/reset <fix_dt_reset>` and :doc:`fix deposit <fix_deposit>`.
|
||||||
|
|
||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|||||||
@ -1189,7 +1189,7 @@ command evaluates the string between the parenthesis as an equal-style
|
|||||||
variable formula.
|
variable formula.
|
||||||
|
|
||||||
Referencing a variable with a leading "v_" is an optional or required
|
Referencing a variable with a leading "v_" is an optional or required
|
||||||
kind of argument for some commands (e.g. the :doc:`fix ave/spatial <fix_ave_spatial>` or :doc:`dump custom <dump>` or
|
kind of argument for some commands (e.g. the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>` or
|
||||||
:doc:`thermo_style <thermo_style>` commands) if you wish it to evaluate
|
:doc:`thermo_style <thermo_style>` commands) if you wish it to evaluate
|
||||||
a variable periodically during a run. It can also be used in a
|
a variable periodically during a run. It can also be used in a
|
||||||
variable formula if you wish to reference a second variable. The
|
variable formula if you wish to reference a second variable. The
|
||||||
|
|||||||
@ -85,10 +85,6 @@ div.sphinxsidebar #searchbox input[type="text"] {
|
|||||||
width: 170px;
|
width: 170px;
|
||||||
}
|
}
|
||||||
|
|
||||||
div.sphinxsidebar #searchbox input[type="submit"] {
|
|
||||||
width: 30px;
|
|
||||||
}
|
|
||||||
|
|
||||||
img {
|
img {
|
||||||
border: 0;
|
border: 0;
|
||||||
max-width: 100%;
|
max-width: 100%;
|
||||||
|
|||||||
@ -124,6 +124,7 @@ var Documentation = {
|
|||||||
this.fixFirefoxAnchorBug();
|
this.fixFirefoxAnchorBug();
|
||||||
this.highlightSearchWords();
|
this.highlightSearchWords();
|
||||||
this.initIndexTable();
|
this.initIndexTable();
|
||||||
|
|
||||||
},
|
},
|
||||||
|
|
||||||
/**
|
/**
|
||||||
@ -252,6 +253,29 @@ var Documentation = {
|
|||||||
});
|
});
|
||||||
var url = parts.join('/');
|
var url = parts.join('/');
|
||||||
return path.substring(url.lastIndexOf('/') + 1, path.length - 1);
|
return path.substring(url.lastIndexOf('/') + 1, path.length - 1);
|
||||||
|
},
|
||||||
|
|
||||||
|
initOnKeyListeners: function() {
|
||||||
|
$(document).keyup(function(event) {
|
||||||
|
var activeElementType = document.activeElement.tagName;
|
||||||
|
// don't navigate when in search box or textarea
|
||||||
|
if (activeElementType !== 'TEXTAREA' && activeElementType !== 'INPUT' && activeElementType !== 'SELECT') {
|
||||||
|
switch (event.keyCode) {
|
||||||
|
case 37: // left
|
||||||
|
var prevHref = $('link[rel="prev"]').prop('href');
|
||||||
|
if (prevHref) {
|
||||||
|
window.location.href = prevHref;
|
||||||
|
return false;
|
||||||
|
}
|
||||||
|
case 39: // right
|
||||||
|
var nextHref = $('link[rel="next"]').prop('href');
|
||||||
|
if (nextHref) {
|
||||||
|
window.location.href = nextHref;
|
||||||
|
return false;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
});
|
||||||
}
|
}
|
||||||
};
|
};
|
||||||
|
|
||||||
@ -260,4 +284,4 @@ _ = Documentation.gettext;
|
|||||||
|
|
||||||
$(document).ready(function() {
|
$(document).ready(function() {
|
||||||
Documentation.init();
|
Documentation.init();
|
||||||
});
|
});
|
||||||
@ -419,11 +419,12 @@ been previously used to define the lattice spacing.</p>
|
|||||||
<h2>Restrictions</h2>
|
<h2>Restrictions</h2>
|
||||||
<p>If you use the <em>ortho</em> or <em>triclinic</em> keywords, then at the point in
|
<p>If you use the <em>ortho</em> or <em>triclinic</em> keywords, then at the point in
|
||||||
the input script when this command is issued, no <a class="reference internal" href="dump.html"><span class="doc">dumps</span></a> can
|
the input script when this command is issued, no <a class="reference internal" href="dump.html"><span class="doc">dumps</span></a> can
|
||||||
be active, nor can a <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> or <a class="reference internal" href="fix_deform.html"><span class="doc">fix deform</span></a> be active. This is because these commands
|
be active, nor can a <a class="reference internal" href="fix_deform.html"><span class="doc">fix deform</span></a> be active. This is
|
||||||
test whether the simulation box is orthogonal when they are first
|
because these commands test whether the simulation box is orthogonal
|
||||||
issued. Note that these commands can be used in your script before a
|
when they are first issued. Note that these commands can be used in
|
||||||
change_box command is issued, so long as an <a class="reference internal" href="undump.html"><span class="doc">undump</span></a> or
|
your script before a change_box command is issued, so long as an
|
||||||
<a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a> command is also used to turn them off.</p>
|
<a class="reference internal" href="undump.html"><span class="doc">undump</span></a> or <a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a> command is also used to
|
||||||
|
turn them off.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
|
|||||||
@ -222,11 +222,10 @@ or when atom velocities are created.</li>
|
|||||||
<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> or <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command.
|
<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> or <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command.
|
||||||
Or the values can be referenced in a <a class="reference internal" href="variable.html"><span class="doc">variable equal</span></a> or
|
Or the values can be referenced in a <a class="reference internal" href="variable.html"><span class="doc">variable equal</span></a> or
|
||||||
<a class="reference internal" href="variable.html"><span class="doc">variable atom</span></a> command.</li>
|
<a class="reference internal" href="variable.html"><span class="doc">variable atom</span></a> command.</li>
|
||||||
<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command
|
<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command.
|
||||||
or the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> command. Or they can be
|
Or they can be time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>
|
||||||
time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a> command or
|
command or reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>
|
||||||
reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command. Or the
|
command. Or the per-atom values can be referenced in an <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a>.</li>
|
||||||
per-atom values can be referenced in an <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a>.</li>
|
|
||||||
<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> command, or output by the <a class="reference internal" href="dump.html"><span class="doc">dump local</span></a> command.</li>
|
<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> command, or output by the <a class="reference internal" href="dump.html"><span class="doc">dump local</span></a> command.</li>
|
||||||
</ul>
|
</ul>
|
||||||
<p>The results of computes that calculate global quantities can be either
|
<p>The results of computes that calculate global quantities can be either
|
||||||
@ -361,8 +360,7 @@ section of <a class="reference internal" href="Section_commands.html#cmd-5"><spa
|
|||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
<p><a class="reference internal" href="uncompute.html"><span class="doc">uncompute</span></a>, <a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>,
|
<p><a class="reference internal" href="uncompute.html"><span class="doc">uncompute</span></a>, <a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>, <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a></p>
|
||||||
<a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>, <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a></p>
|
|
||||||
<p><strong>Default:</strong> none</p>
|
<p><strong>Default:</strong> none</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|||||||
@ -221,7 +221,7 @@ in the group. This is useful so that the values can be used by other
|
|||||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a> that take computes as
|
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a> that take computes as
|
||||||
inputs. See for example, the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>,
|
inputs. See for example, the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>,
|
||||||
<a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>,
|
<a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>,
|
||||||
<a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, and <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a> commands.</p>
|
<a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, and <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a> commands.</p>
|
||||||
<p>The list of possible attributes is the same as that used by the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command, which describes their meaning, with some
|
<p>The list of possible attributes is the same as that used by the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command, which describes their meaning, with some
|
||||||
additional quantities that are only defined for certain <a class="reference internal" href="atom_style.html"><span class="doc">atom styles</span></a>. Basically, this augmented list gives an
|
additional quantities that are only defined for certain <a class="reference internal" href="atom_style.html"><span class="doc">atom styles</span></a>. Basically, this augmented list gives an
|
||||||
input script access to any per-atom quantity stored by LAMMPS.</p>
|
input script access to any per-atom quantity stored by LAMMPS.</p>
|
||||||
@ -273,7 +273,7 @@ units for q, etc.</p>
|
|||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
<p><a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a>, <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>,
|
<p><a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a>, <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>,
|
||||||
<a class="reference internal" href="fix_property_atom.html"><span class="doc">fix property/atom</span></a></p>
|
<a class="reference internal" href="fix_property_atom.html"><span class="doc">fix property/atom</span></a></p>
|
||||||
<p><strong>Default:</strong> none</p>
|
<p><strong>Default:</strong> none</p>
|
||||||
</div>
|
</div>
|
||||||
|
|||||||
@ -205,7 +205,7 @@ matches the box deformation. If not, then the compute will subtract
|
|||||||
off an incorrect stream velocity, yielding a bogus thermal
|
off an incorrect stream velocity, yielding a bogus thermal
|
||||||
temperature. You should NOT assume that your atoms are streaming at
|
temperature. You should NOT assume that your atoms are streaming at
|
||||||
the same rate the box is deforming. Rather, you should monitor their
|
the same rate the box is deforming. Rather, you should monitor their
|
||||||
velocity profile, e.g. via the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>
|
velocity profile, e.g. via the <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>
|
||||||
command. And you can compare the results of this compute to <a class="reference internal" href="compute_temp_profile.html"><span class="doc">compute temp/profile</span></a>, which actually calculates the
|
command. And you can compare the results of this compute to <a class="reference internal" href="compute_temp_profile.html"><span class="doc">compute temp/profile</span></a>, which actually calculates the
|
||||||
stream profile before subtracting it. If the two computes do not give
|
stream profile before subtracting it. If the two computes do not give
|
||||||
roughly the same temperature, then your atoms are not streaming
|
roughly the same temperature, then your atoms are not streaming
|
||||||
|
|||||||
@ -242,11 +242,10 @@ various commands explain the details.</p>
|
|||||||
<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> or <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command.
|
<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> or <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command.
|
||||||
Or the values can be referenced in a <a class="reference internal" href="variable.html"><span class="doc">variable equal</span></a> or
|
Or the values can be referenced in a <a class="reference internal" href="variable.html"><span class="doc">variable equal</span></a> or
|
||||||
<a class="reference internal" href="variable.html"><span class="doc">variable atom</span></a> command.</li>
|
<a class="reference internal" href="variable.html"><span class="doc">variable atom</span></a> command.</li>
|
||||||
<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command
|
<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command.
|
||||||
or the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> command. Or they can be
|
Or they can be time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>
|
||||||
time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a> command or
|
command or reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>
|
||||||
reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command. Or the
|
command. Or the per-atom values can be referenced in an <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a>.</li>
|
||||||
per-atom values can be referenced in an <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a>.</li>
|
|
||||||
<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> command.</li>
|
<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> command.</li>
|
||||||
</ul>
|
</ul>
|
||||||
<p>See this <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">howto section</span></a> for a summary of
|
<p>See this <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">howto section</span></a> for a summary of
|
||||||
@ -282,7 +281,6 @@ of <a class="reference internal" href="Section_commands.html#cmd-5"><span class=
|
|||||||
<li><a class="reference internal" href="fix_ave_chunk.html"><span class="doc">ave/chunk</span></a> - compute per-chunk time-averaged quantities</li>
|
<li><a class="reference internal" href="fix_ave_chunk.html"><span class="doc">ave/chunk</span></a> - compute per-chunk time-averaged quantities</li>
|
||||||
<li><a class="reference internal" href="fix_ave_correlate.html"><span class="doc">ave/correlate</span></a> - compute/output time correlations</li>
|
<li><a class="reference internal" href="fix_ave_correlate.html"><span class="doc">ave/correlate</span></a> - compute/output time correlations</li>
|
||||||
<li><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo</span></a> - compute/output time-averaged histograms</li>
|
<li><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo</span></a> - compute/output time-averaged histograms</li>
|
||||||
<li><a class="reference internal" href="fix_ave_spatial.html"><span class="doc">ave/spatial</span></a> - compute/output time-averaged per-atom quantities by layer</li>
|
|
||||||
<li><a class="reference internal" href="fix_ave_time.html"><span class="doc">ave/time</span></a> - compute/output global time-averaged quantities</li>
|
<li><a class="reference internal" href="fix_ave_time.html"><span class="doc">ave/time</span></a> - compute/output global time-averaged quantities</li>
|
||||||
<li><a class="reference internal" href="fix_balance.html"><span class="doc">balance</span></a> - perform dynamic load-balancing</li>
|
<li><a class="reference internal" href="fix_balance.html"><span class="doc">balance</span></a> - perform dynamic load-balancing</li>
|
||||||
<li><a class="reference internal" href="fix_bond_break.html"><span class="doc">bond/break</span></a> - break bonds on the fly</li>
|
<li><a class="reference internal" href="fix_bond_break.html"><span class="doc">bond/break</span></a> - break bonds on the fly</li>
|
||||||
|
|||||||
@ -160,7 +160,7 @@ one or more input values can be listed</li>
|
|||||||
<h2>Description</h2>
|
<h2>Description</h2>
|
||||||
<p>Use one or more per-atom vectors as inputs every few timesteps, and
|
<p>Use one or more per-atom vectors as inputs every few timesteps, and
|
||||||
average them atom by atom over longer timescales. The resulting
|
average them atom by atom over longer timescales. The resulting
|
||||||
per-atom averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a> such as the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> or <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> commands.</p>
|
per-atom averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a> such as the <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a> or <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> commands.</p>
|
||||||
<p>The group specified with the command means only atoms within the group
|
<p>The group specified with the command means only atoms within the group
|
||||||
have their averages computed. Results are set to 0.0 for atoms not in
|
have their averages computed. Results are set to 0.0 for atoms not in
|
||||||
the group.</p>
|
the group.</p>
|
||||||
@ -249,7 +249,7 @@ the <a class="reference internal" href="run.html"><span class="doc">run</span></
|
|||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>, <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>,
|
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>, <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>,
|
||||||
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>,</p>
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>,</p>
|
||||||
<p><strong>Default:</strong> none</p>
|
<p><strong>Default:</strong> none</p>
|
||||||
</div>
|
</div>
|
||||||
|
|||||||
@ -192,8 +192,8 @@
|
|||||||
</pre></div>
|
</pre></div>
|
||||||
</div>
|
</div>
|
||||||
<p><strong>NOTE:</strong></p>
|
<p><strong>NOTE:</strong></p>
|
||||||
<p>If you are trying to replace an older fix ave/spatial command with the
|
<p>If you are trying to replace a deprectated fix ave/spatial command
|
||||||
newer, more flexible fix ave/chunk and <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> commands, you simply need to split
|
with the newer, more flexible fix ave/chunk and <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> commands, you simply need to split
|
||||||
the fix ave/spatial arguments across the two new commands. For
|
the fix ave/spatial arguments across the two new commands. For
|
||||||
example, this command:</p>
|
example, this command:</p>
|
||||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="mi">1</span> <span class="n">flow</span> <span class="n">ave</span><span class="o">/</span><span class="n">spatial</span> <span class="mi">100</span> <span class="mi">10</span> <span class="mi">1000</span> <span class="n">y</span> <span class="mf">0.0</span> <span class="mf">1.0</span> <span class="n">vx</span> <span class="n">vz</span> <span class="n">norm</span> <span class="n">sample</span> <span class="n">file</span> <span class="n">vel</span><span class="o">.</span><span class="n">profile</span>
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="mi">1</span> <span class="n">flow</span> <span class="n">ave</span><span class="o">/</span><span class="n">spatial</span> <span class="mi">100</span> <span class="mi">10</span> <span class="mi">1000</span> <span class="n">y</span> <span class="mf">0.0</span> <span class="mf">1.0</span> <span class="n">vx</span> <span class="n">vz</span> <span class="n">norm</span> <span class="n">sample</span> <span class="n">file</span> <span class="n">vel</span><span class="o">.</span><span class="n">profile</span>
|
||||||
|
|||||||
@ -205,10 +205,9 @@ fixes which store their own “group” definitions.</p>
|
|||||||
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>. In each case, the compute, fix, or variable
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>. In each case, the compute, fix, or variable
|
||||||
must produce a global quantity, not a per-atom or local quantity. If
|
must produce a global quantity, not a per-atom or local quantity. If
|
||||||
you wish to spatial- or time-average or histogram per-atom quantities
|
you wish to spatial- or time-average or histogram per-atom quantities
|
||||||
from a compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>,
|
from a compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, or
|
||||||
or <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> commands. If you wish to
|
<a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> commands. If you wish to convert a
|
||||||
convert a per-atom quantity into a single global value, see the
|
per-atom quantity into a single global value, see the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command.</p>
|
||||||
<a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command.</p>
|
|
||||||
<p><a class="reference internal" href="compute.html"><span class="doc">Computes</span></a> that produce global quantities are those which
|
<p><a class="reference internal" href="compute.html"><span class="doc">Computes</span></a> that produce global quantities are those which
|
||||||
do not have the word <em>atom</em> in their style name. Only a few
|
do not have the word <em>atom</em> in their style name. Only a few
|
||||||
<a class="reference internal" href="fix.html"><span class="doc">fixes</span></a> produce global quantities. See the doc pages for
|
<a class="reference internal" href="fix.html"><span class="doc">fixes</span></a> produce global quantities. See the doc pages for
|
||||||
@ -414,7 +413,7 @@ the <a class="reference internal" href="run.html"><span class="doc">run</span></
|
|||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
<p><a class="reference internal" href="fix_ave_correlate_long.html"><span class="doc">fix ave/correlate/long</span></a>,
|
<p><a class="reference internal" href="fix_ave_correlate_long.html"><span class="doc">fix ave/correlate/long</span></a>,
|
||||||
<a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>,
|
<a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>,
|
||||||
<a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>, <a class="reference internal" href="variable.html"><span class="doc">variable</span></a></p>
|
<a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>, <a class="reference internal" href="variable.html"><span class="doc">variable</span></a></p>
|
||||||
<p><strong>Default:</strong> none</p>
|
<p><strong>Default:</strong> none</p>
|
||||||
<p>The option defaults are ave = one, type = auto, start = 0, no file
|
<p>The option defaults are ave = one, type = auto, start = 0, no file
|
||||||
|
|||||||
@ -419,7 +419,7 @@ the <a class="reference internal" href="run.html"><span class="doc">run</span></
|
|||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>,
|
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>,
|
||||||
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, <a class="reference internal" href="fix_ave_correlate.html"><span class="doc">fix ave/correlate</span></a>,</p>
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, <a class="reference internal" href="fix_ave_correlate.html"><span class="doc">fix ave/correlate</span></a>,</p>
|
||||||
<p><strong>Default:</strong> none</p>
|
<p><strong>Default:</strong> none</p>
|
||||||
<p>The option defaults are mode = scalar, ave = one, start = 0, no file
|
<p>The option defaults are mode = scalar, ave = one, start = 0, no file
|
||||||
|
|||||||
@ -203,7 +203,7 @@ fixes which store their own “group” definitions.</p>
|
|||||||
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>. In each case, the compute, fix, or variable
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>. In each case, the compute, fix, or variable
|
||||||
must produce a global quantity, not a per-atom or local quantity. If
|
must produce a global quantity, not a per-atom or local quantity. If
|
||||||
you wish to spatial- or time-average or histogram per-atom quantities
|
you wish to spatial- or time-average or histogram per-atom quantities
|
||||||
from a compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>,
|
from a compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>,
|
||||||
or <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> commands. If you wish to sum a
|
or <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> commands. If you wish to sum a
|
||||||
per-atom quantity into a single global quantity, see the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command.</p>
|
per-atom quantity into a single global quantity, see the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command.</p>
|
||||||
<p><a class="reference internal" href="compute.html"><span class="doc">Computes</span></a> that produce global quantities are those which
|
<p><a class="reference internal" href="compute.html"><span class="doc">Computes</span></a> that produce global quantities are those which
|
||||||
@ -408,7 +408,7 @@ the <a class="reference internal" href="run.html"><span class="doc">run</span></
|
|||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>,
|
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a>,
|
||||||
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, <a class="reference internal" href="fix_ave_correlate.html"><span class="doc">fix ave/correlate</span></a>,</p>
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, <a class="reference internal" href="fix_ave_correlate.html"><span class="doc">fix ave/correlate</span></a>,</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="default">
|
<div class="section" id="default">
|
||||||
|
|||||||
@ -577,7 +577,7 @@ pushing the atoms to flow in a manner consistent with the deforming
|
|||||||
box. E.g. for a shearing system the box deformation velocity may vary
|
box. E.g. for a shearing system the box deformation velocity may vary
|
||||||
from 0 at the bottom to 10 at the top of the box. But the stream
|
from 0 at the bottom to 10 at the top of the box. But the stream
|
||||||
velocity profile of the atoms may vary from -5 at the bottom to +5 at
|
velocity profile of the atoms may vary from -5 at the bottom to +5 at
|
||||||
the top. You can monitor these effects using the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, <a class="reference internal" href="compute_temp_deform.html"><span class="doc">compute temp/deform</span></a>, and <a class="reference internal" href="compute_temp_profile.html"><span class="doc">compute temp/profile</span></a> commands. One way to induce
|
the top. You can monitor these effects using the <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="compute_temp_deform.html"><span class="doc">compute temp/deform</span></a>, and <a class="reference internal" href="compute_temp_profile.html"><span class="doc">compute temp/profile</span></a> commands. One way to induce
|
||||||
atoms to stream consistent with the box deformation is to give them an
|
atoms to stream consistent with the box deformation is to give them an
|
||||||
initial velocity profile, via the <a class="reference internal" href="velocity.html"><span class="doc">velocity ramp</span></a>
|
initial velocity profile, via the <a class="reference internal" href="velocity.html"><span class="doc">velocity ramp</span></a>
|
||||||
command, that matches the box deformation rate. This also typically
|
command, that matches the box deformation rate. This also typically
|
||||||
|
|||||||
@ -182,8 +182,8 @@ measured using commands such as the following, which writes the
|
|||||||
temperature profile (assuming z = edim) to the file tmp.profile:</p>
|
temperature profile (assuming z = edim) to the file tmp.profile:</p>
|
||||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ke</span> <span class="nb">all</span> <span class="n">ke</span><span class="o">/</span><span class="n">atom</span>
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ke</span> <span class="nb">all</span> <span class="n">ke</span><span class="o">/</span><span class="n">atom</span>
|
||||||
<span class="n">variable</span> <span class="n">temp</span> <span class="n">atom</span> <span class="n">c_ke</span><span class="o">/</span><span class="mf">1.5</span>
|
<span class="n">variable</span> <span class="n">temp</span> <span class="n">atom</span> <span class="n">c_ke</span><span class="o">/</span><span class="mf">1.5</span>
|
||||||
<span class="n">fix</span> <span class="mi">3</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">spatial</span> <span class="mi">10</span> <span class="mi">100</span> <span class="mi">1000</span> <span class="n">z</span> <span class="n">lower</span> <span class="mf">0.05</span> <span class="n">v_temp</span> <span class="o">&</span>
|
<span class="n">compute</span> <span class="n">layers</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="nb">bin</span><span class="o">/</span><span class="mi">1</span><span class="n">d</span> <span class="n">z</span> <span class="n">lower</span> <span class="mf">0.05</span> <span class="n">units</span> <span class="n">reduced</span>
|
||||||
<span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">profile</span> <span class="n">units</span> <span class="n">reduced</span>
|
<span class="n">fix</span> <span class="mi">3</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">chunk</span> <span class="mi">10</span> <span class="mi">100</span> <span class="mi">1000</span> <span class="n">layers</span> <span class="n">v_temp</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">profile</span>
|
||||||
</pre></div>
|
</pre></div>
|
||||||
</div>
|
</div>
|
||||||
<p>Note that by default, Nswap = 1, though this can be changed by the
|
<p>Note that by default, Nswap = 1, though this can be changed by the
|
||||||
@ -258,8 +258,8 @@ bewteen solvent particles.</p>
|
|||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
<p><a class="reference internal" href="fix_ehex.html"><span class="doc">fix ehex</span></a>, <a class="reference internal" href="fix_heat.html"><span class="doc">fix heat</span></a>,
|
<p><a class="reference internal" href="fix_ehex.html"><span class="doc">fix ehex</span></a>, <a class="reference internal" href="fix_heat.html"><span class="doc">fix heat</span></a>, <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="fix_viscosity.html"><span class="doc">fix viscosity</span></a>,
|
||||||
<a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, <a class="reference internal" href="fix_viscosity.html"><span class="doc">fix viscosity</span></a>, <a class="reference internal" href="compute_heat_flux.html"><span class="doc">compute heat/flux</span></a></p>
|
<a class="reference internal" href="compute_heat_flux.html"><span class="doc">compute heat/flux</span></a></p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="default">
|
<div class="section" id="default">
|
||||||
<h2>Default</h2>
|
<h2>Default</h2>
|
||||||
|
|||||||
@ -180,8 +180,8 @@ within each pair. This resets their velocities, typically in opposite
|
|||||||
directions. Over time, this induces a shear velocity profile in the
|
directions. Over time, this induces a shear velocity profile in the
|
||||||
system which can be measured using commands such as the following,
|
system which can be measured using commands such as the following,
|
||||||
which writes the profile to the file tmp.profile:</p>
|
which writes the profile to the file tmp.profile:</p>
|
||||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">f1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">spatial</span> <span class="mi">100</span> <span class="mi">10</span> <span class="mi">1000</span> <span class="n">z</span> <span class="n">lower</span> <span class="mf">0.05</span> <span class="n">vx</span> <span class="o">&</span>
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">layers</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">z</span> <span class="n">lower</span> <span class="mf">0.05</span> <span class="n">units</span> <span class="n">reduced</span>
|
||||||
<span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">profile</span> <span class="n">units</span> <span class="n">reduced</span>
|
<span class="n">fix</span> <span class="n">f1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">chunk</span> <span class="mi">100</span> <span class="mi">10</span> <span class="mi">1000</span> <span class="n">layers</span> <span class="n">vx</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">profile</span>
|
||||||
</pre></div>
|
</pre></div>
|
||||||
</div>
|
</div>
|
||||||
<p>Note that by default, Nswap = 1 and vtarget = INF, though this can be
|
<p>Note that by default, Nswap = 1 and vtarget = INF, though this can be
|
||||||
@ -262,7 +262,7 @@ solvent particles.</p>
|
|||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
<p><a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>, <a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">fix thermal/conductivity</span></a></p>
|
<p><a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">fix thermal/conductivity</span></a></p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="default">
|
<div class="section" id="default">
|
||||||
<h2>Default</h2>
|
<h2>Default</h2>
|
||||||
|
|||||||
@ -994,14 +994,6 @@
|
|||||||
</dt>
|
</dt>
|
||||||
|
|
||||||
|
|
||||||
<dt><a href="fix_ave_spatial.html#index-0">fix ave/spatial</a>
|
|
||||||
</dt>
|
|
||||||
|
|
||||||
|
|
||||||
<dt><a href="fix_ave_spatial_sphere.html#index-0">fix ave/spatial/sphere</a>
|
|
||||||
</dt>
|
|
||||||
|
|
||||||
|
|
||||||
<dt><a href="fix_ave_time.html#index-0">fix ave/time</a>
|
<dt><a href="fix_ave_time.html#index-0">fix ave/time</a>
|
||||||
</dt>
|
</dt>
|
||||||
|
|
||||||
@ -1233,12 +1225,12 @@
|
|||||||
<dt><a href="fix_nve_eff.html#index-0">fix nve/eff</a>
|
<dt><a href="fix_nve_eff.html#index-0">fix nve/eff</a>
|
||||||
</dt>
|
</dt>
|
||||||
|
|
||||||
</dl></td>
|
|
||||||
<td style="width: 33%" valign="top"><dl>
|
|
||||||
|
|
||||||
<dt><a href="fix_nve_limit.html#index-0">fix nve/limit</a>
|
<dt><a href="fix_nve_limit.html#index-0">fix nve/limit</a>
|
||||||
</dt>
|
</dt>
|
||||||
|
|
||||||
|
</dl></td>
|
||||||
|
<td style="width: 33%" valign="top"><dl>
|
||||||
|
|
||||||
<dt><a href="fix_nve_line.html#index-0">fix nve/line</a>
|
<dt><a href="fix_nve_line.html#index-0">fix nve/line</a>
|
||||||
</dt>
|
</dt>
|
||||||
|
|||||||
@ -379,7 +379,8 @@ produce identical results due to changes in the random numbers used
|
|||||||
for dephasing.</p>
|
for dephasing.</p>
|
||||||
<p>This command cannot be used when any fixes are defined that keep track
|
<p>This command cannot be used when any fixes are defined that keep track
|
||||||
of elapsed time to perform time-dependent operations. Examples
|
of elapsed time to perform time-dependent operations. Examples
|
||||||
include the “ave” fixes such as <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>. Also <a class="reference internal" href="fix_dt_reset.html"><span class="doc">fix dt/reset</span></a> and <a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a>.</p>
|
include the “ave” fixes such as <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>.
|
||||||
|
Also <a class="reference internal" href="fix_dt_reset.html"><span class="doc">fix dt/reset</span></a> and <a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
|
|||||||
File diff suppressed because one or more lines are too long
@ -376,7 +376,8 @@ exact restarts. So <a class="reference internal" href="fix_nh.html"><span class=
|
|||||||
restart, but <a class="reference internal" href="fix_langevin.html"><span class="doc">fix langevin</span></a> will not.</p>
|
restart, but <a class="reference internal" href="fix_langevin.html"><span class="doc">fix langevin</span></a> will not.</p>
|
||||||
<p>This command cannot be used when any fixes are defined that keep track
|
<p>This command cannot be used when any fixes are defined that keep track
|
||||||
of elapsed time to perform time-dependent operations. Examples
|
of elapsed time to perform time-dependent operations. Examples
|
||||||
include the “ave” fixes such as <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a>. Also <a class="reference internal" href="fix_dt_reset.html"><span class="doc">fix dt/reset</span></a> and <a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a>.</p>
|
include the “ave” fixes such as <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>.
|
||||||
|
Also <a class="reference internal" href="fix_dt_reset.html"><span class="doc">fix dt/reset</span></a> and <a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a>.</p>
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="related-commands">
|
<div class="section" id="related-commands">
|
||||||
<h2>Related commands</h2>
|
<h2>Related commands</h2>
|
||||||
|
|||||||
@ -1187,7 +1187,7 @@ string like this $((xlo+xhi)/2+sqrt(v_area)) in an input script
|
|||||||
command evaluates the string between the parenthesis as an equal-style
|
command evaluates the string between the parenthesis as an equal-style
|
||||||
variable formula.</p>
|
variable formula.</p>
|
||||||
<p>Referencing a variable with a leading “<a href="#id7"><span class="problematic" id="id8">v_</span></a>” is an optional or required
|
<p>Referencing a variable with a leading “<a href="#id7"><span class="problematic" id="id8">v_</span></a>” is an optional or required
|
||||||
kind of argument for some commands (e.g. the <a class="reference internal" href="fix_ave_spatial.html"><span class="doc">fix ave/spatial</span></a> or <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> or
|
kind of argument for some commands (e.g. the <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a> or <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> or
|
||||||
<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> commands) if you wish it to evaluate
|
<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> commands) if you wish it to evaluate
|
||||||
a variable periodically during a run. It can also be used in a
|
a variable periodically during a run. It can also be used in a
|
||||||
variable formula if you wish to reference a second variable. The
|
variable formula if you wish to reference a second variable. The
|
||||||
|
|||||||
Reference in New Issue
Block a user