git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15073 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2016-05-31 14:55:17 +00:00
parent 402b7a7231
commit 6f75d4389c
39 changed files with 213 additions and 205 deletions

View File

@ -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>&nbsp;</td> <td>&nbsp;</td>
<td>&nbsp;</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>&nbsp;</td> <td>&nbsp;</td>
<td>&nbsp;</td>
</tr> </tr>
</tbody> </tbody>
</table> </table>

View File

@ -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 &#8220;compute temp/region&#8221; command and regions can be monitored with the &#8220;compute temp/region&#8221; 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

View File

@ -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>` | | |
+------------------------------------------------------+------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+ +------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------------------+----------------------------------------------------+----------------------------------------------------------------------------------+------------------------------------------------------+
---------- ----------

View File

@ -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
"""""""""""""""" """"""""""""""""

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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:

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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

View File

@ -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
""""""" """""""

View File

@ -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
""""""" """""""

View File

@ -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
"""""""""""""""" """"""""""""""""

View File

@ -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
"""""""""""""""" """"""""""""""""

View File

@ -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

View File

@ -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%;

View File

@ -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();
}); });

View File

@ -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>

View File

@ -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>

View File

@ -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>

View File

@ -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

View File

@ -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>

View File

@ -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>

View File

@ -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>

View File

@ -205,10 +205,9 @@ fixes which store their own &#8220;group&#8221; 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

View 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

View File

@ -203,7 +203,7 @@ fixes which store their own &#8220;group&#8221; 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">

View File

@ -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

View File

@ -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">&amp;</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>

View File

@ -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">&amp;</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>

View File

@ -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>

View File

@ -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 &#8220;ave&#8221; 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 &#8220;ave&#8221; 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

View File

@ -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 &#8220;ave&#8221; 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 &#8220;ave&#8221; 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>

View File

@ -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 &#8220;<a href="#id7"><span class="problematic" id="id8">v_</span></a>&#8221; is an optional or required <p>Referencing a variable with a leading &#8220;<a href="#id7"><span class="problematic" id="id8">v_</span></a>&#8221; 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