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@ -1157,9 +1157,9 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
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<tr class="row-even"><td><a class="reference internal" href="pair_sw.html"><em>sw (cgkio)</em></a></td>
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<td><a class="reference internal" href="pair_table.html"><em>table (gko)</em></a></td>
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<td><a class="reference internal" href="pair_tersoff.html"><em>tersoff (cgkio)</em></a></td>
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<td><a class="reference internal" href="pair_tersoff_mod.html"><em>tersoff/mod (ko)</em></a></td>
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<td><a class="reference internal" href="pair_tersoff_mod.html"><em>tersoff/mod (gko)</em></a></td>
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</tr>
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<tr class="row-odd"><td><a class="reference internal" href="pair_tersoff_zbl.html"><em>tersoff/zbl (ko)</em></a></td>
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<tr class="row-odd"><td><a class="reference internal" href="pair_tersoff_zbl.html"><em>tersoff/zbl (gko)</em></a></td>
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<td><a class="reference internal" href="pair_coul.html"><em>tip4p/cut (o)</em></a></td>
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<td><a class="reference internal" href="pair_coul.html"><em>tip4p/long (o)</em></a></td>
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<td><a class="reference internal" href="pair_tri_lj.html"><em>tri/lj</em></a></td>
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@ -905,8 +905,8 @@ KOKKOS, o = USER-OMP, t = OPT.
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"sw (cgkio)"_pair_sw.html,
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"table (gko)"_pair_table.html,
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"tersoff (cgkio)"_pair_tersoff.html,
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"tersoff/mod (ko)"_pair_tersoff_mod.html,
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"tersoff/zbl (ko)"_pair_tersoff_zbl.html,
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"tersoff/mod (gko)"_pair_tersoff_mod.html,
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"tersoff/zbl (gko)"_pair_tersoff_zbl.html,
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"tip4p/cut (o)"_pair_coul.html,
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"tip4p/long (o)"_pair_coul.html,
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"tri/lj"_pair_tri_lj.html,
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Binary file not shown.
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Before Width: | Height: | Size: 30 KiB After Width: | Height: | Size: 67 KiB |
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@ -5,8 +5,8 @@
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LAMMPS Documentation
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====================
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23 Mar 2016 version
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-------------------
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28 Mar20 2016 version
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---------------------
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Version info:
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-------------
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|
|
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@ -636,9 +636,9 @@ KOKKOS, o = USER-OMP, t = OPT.
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+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
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| :doc:`rebo (o) <pair_airebo>` | :doc:`resquared (go) <pair_resquared>` | :doc:`snap <pair_snap>` | :doc:`soft (go) <pair_soft>` |
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+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
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| :doc:`sw (cgkio) <pair_sw>` | :doc:`table (gko) <pair_table>` | :doc:`tersoff (cgkio) <pair_tersoff>` | :doc:`tersoff/mod (ko) <pair_tersoff_mod>` |
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| :doc:`sw (cgkio) <pair_sw>` | :doc:`table (gko) <pair_table>` | :doc:`tersoff (cgkio) <pair_tersoff>` | :doc:`tersoff/mod (gko) <pair_tersoff_mod>` |
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+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
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| :doc:`tersoff/zbl (ko) <pair_tersoff_zbl>` | :doc:`tip4p/cut (o) <pair_coul>` | :doc:`tip4p/long (o) <pair_coul>` | :doc:`tri/lj <pair_tri_lj>` |
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| :doc:`tersoff/zbl (gko) <pair_tersoff_zbl>` | :doc:`tip4p/cut (o) <pair_coul>` | :doc:`tip4p/long (o) <pair_coul>` | :doc:`tri/lj <pair_tri_lj>` |
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+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
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| :doc:`vashishta (o) <pair_vashishta>` | :doc:`yukawa (go) <pair_yukawa>` | :doc:`yukawa/colloid (go) <pair_yukawa_colloid>` | :doc:`zbl (go) <pair_zbl>` |
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+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
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|
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@ -110,7 +110,7 @@ values in the table.
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The "EQ" parameter is also optional. If used, it is followed by a the
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equilibrium bond length, which is used, for example, by the :doc:`fix shake <fix_shake>` command. If not used, the equilibrium bond
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length is set to 0.0.
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length is to the distance in the table with the lowest potential energy.
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Following a blank line, the next N lines list the tabulated values.
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On each line, the 1st value is the index from 1 to N, the 2nd value is
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|
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@ -275,7 +275,7 @@ of Aidan Thompson), with its 8 atom unit cell.
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variable 1_6 equal 1.0/6.0
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variable 5_6 equal 5.0/6.0
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variable 1_12 equal 1.0/12.0
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variable 5_12 equal 5.0/12/0
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variable 5_12 equal 5.0/12.0
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.. parsed-literal::
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@ -296,7 +296,11 @@ of Aidan Thompson), with its 8 atom unit cell.
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region myreg block 0 1 0 1 0 1
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create_box 2 myreg
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create_atoms 1 box
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create_atoms 1 box &
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basis 5 2 &
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basis 6 2 &
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basis 7 2 &
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basis 8 2
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----------
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|
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@ -128,7 +128,7 @@ colloid-solvent cutoff in this case.
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When using pair_style colloid for a mixture with 2 (or more)
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widely different particles sizes (e.g. sigma=10 colloids in a
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background sigam=1 LJ fluid), you will likely want to use these
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background sigma=1 LJ fluid), you will likely want to use these
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commands for efficiency: :doc:`neighbor multi <neighbor>` and
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:doc:`comm_modify multi <comm_modify>`.
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@ -58,7 +58,7 @@ field. This pair-wise thermostat can be used in conjunction with any
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:doc:`pair style <pair_style>`, and in leiu of per-particle thermostats
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like :doc:`fix langevin <fix_langevin>` or ensemble thermostats like
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Nose Hoover as implemented by :doc:`fix nvt <fix_nh>`. To use
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*dpd/stat* as a thermostat for another pair style, use the :doc:`pair_style hybrid/overlay <pair_hybrid>` command to compute both the desired
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*dpd/tstat* as a thermostat for another pair style, use the :doc:`pair_style hybrid/overlay <pair_hybrid>` command to compute both the desired
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pair interaction and the thermostat for each pair of particles.
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For style *dpd*, the force on atom I due to atom J is given as a sum
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|
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@ -279,7 +279,7 @@ Restrictions
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Related commands
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""""""""""""""""
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:doc:`pair_coeff <pair_coeff>`
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:doc:`pair_coeff <pair_coeff>`, :doc:`pair_write <pair_write>`
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**Default:** none
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@ -3,6 +3,9 @@
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pair_style tersoff/mod command
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==============================
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pair_style tersoff/mod/gpu command
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==================================
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pair_style tersoff/mod/kk command
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=================================
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@ -3,6 +3,9 @@
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pair_style tersoff/zbl command
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==============================
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pair_style tersoff/zbl/gpu command
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==================================
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pair_style tersoff/zbl/kk command
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=================================
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@ -78,6 +78,7 @@ pairwise portion of the potential, not the embedding portion.
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Related commands
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""""""""""""""""
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:doc:`pair_style table <pair_table>`,
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:doc:`pair_style <pair_style>`, :doc:`pair_coeff <pair_coeff>`
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**Default:** none
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|
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@ -43,9 +43,9 @@ would see with one or more physical processors per replica. See :ref:`this sect
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discussion.
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Each replica's temperature is controlled at a different value by a fix
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with *fix-ID* that controls temperature. Possible fix styles are
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:doc:`nvt <fix_nh>`, :doc:`temp/berendsen <fix_nh>`,
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:doc:`langevin <fix_langevin>` and :doc:`temp/rescale <fix_temp_rescale>`.
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with *fix-ID* that controls temperature. Most thermostat fix styles
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(with and without included time integration) are supported. The command
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will print an error message and abort, if the chosen fix is unsupported.
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The desired temperature is specified by *temp*, which is typically a
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variable previously set in the input script, so that each partition is
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assigned a different temperature. See the :doc:`variable <variable>`
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|
|
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@ -217,7 +217,7 @@ are estimated (less accurately) by the first two and last two force
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values in the table.</p>
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<p>The “EQ” parameter is also optional. If used, it is followed by a the
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equilibrium bond length, which is used, for example, by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command. If not used, the equilibrium bond
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length is set to 0.0.</p>
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length is to the distance in the table with the lowest potential energy.</p>
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<p>Following a blank line, the next N lines list the tabulated values.
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On each line, the 1st value is the index from 1 to N, the 2nd value is
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the bond length r (in distance units), the 3rd value is the energy (in
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|
|
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|
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@ -101,7 +101,7 @@ values in the table.
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The "EQ" parameter is also optional. If used, it is followed by a the
|
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equilibrium bond length, which is used, for example, by the "fix
|
||||
shake"_fix_shake.html command. If not used, the equilibrium bond
|
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length is set to 0.0.
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length is to the distance in the table with the lowest potential energy.
|
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|
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Following a blank line, the next N lines list the tabulated values.
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On each line, the 1st value is the index from 1 to N, the 2nd value is
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|
|
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|
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@ -0,0 +1,248 @@
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|||
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<!DOCTYPE html>
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<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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<title>bond_write command — LAMMPS documentation</title>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div itemprop="articleBody">
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<div class="section" id="bond-write-command">
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<span id="index-0"></span><h1>bond_write command<a class="headerlink" href="#bond-write-command" title="Permalink to this headline">¶</a></h1>
|
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<div class="section" id="syntax">
|
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>bond_write btype N inner outer file keyword itype jtype
|
||||
</pre></div>
|
||||
</div>
|
||||
<ul class="simple">
|
||||
<li>btype = bond types</li>
|
||||
<li>N = # of values</li>
|
||||
<li>inner,outer = inner and outer bond length (distance units)</li>
|
||||
<li>file = name of file to write values to</li>
|
||||
<li>keyword = section name in file for this set of tabulated values</li>
|
||||
<li>itype,jtype = 2 atom types (optional)</li>
|
||||
<li></li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="section" id="examples">
|
||||
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
|
||||
<div class="highlight-python"><div class="highlight"><pre>bond_write 1 500 0.5 3.5 table.txt Harmonic_1
|
||||
bond_write 3 1000 0.1 6.0 table.txt Morse
|
||||
</pre></div>
|
||||
</div>
|
||||
</div>
|
||||
<div class="section" id="description">
|
||||
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
|
||||
<p>Write energy and force values to a file as a function of distance for
|
||||
the currently defined bond potential. This is useful for plotting the
|
||||
potential function or otherwise debugging its values. If the file
|
||||
already exists, the table of values is appended to the end of the file
|
||||
to allow multiple tables of energy and force to be included in one
|
||||
file.</p>
|
||||
<p>The energy and force values are computed at distances from inner to
|
||||
outer for 2 interacting atoms forming a bond of type btype, using the
|
||||
appropriate <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> coefficients. N evenly spaced
|
||||
distances are used.</p>
|
||||
<p>For example, for N = 7, inner = 1.0, and outer = 4.0,
|
||||
values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.</p>
|
||||
<p>The file is written in the format used as input for the
|
||||
<a class="reference internal" href="bond_style.html"><em>bond_style</em></a> <em>table</em> option with <em>keyword</em> as the
|
||||
section name. Each line written to the file lists an index number
|
||||
(1-N), a distance (in distance units), an energy (in energy units),
|
||||
and a force (in force units).</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
|
||||
<p>All force field coefficients for bond and other kinds of interactions
|
||||
must be set before this command can be invoked.</p>
|
||||
<p>Due to how the bond force is computed, an inner value > 0.0 must
|
||||
be specified even if the potential has a finite value at r = 0.0.</p>
|
||||
</div>
|
||||
<div class="section" id="related-commands">
|
||||
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
|
||||
<p><a class="reference internal" href="bond_table.html"><em>bond_style table</em></a>,
|
||||
<a class="reference internal" href="bond_style.html"><em>bond_style</em></a>, <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a></p>
|
||||
<p><strong>Default:</strong> none</p>
|
||||
</div>
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</div>
|
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|
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|
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</div>
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</div>
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<footer>
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<hr/>
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|
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<div role="contentinfo">
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<p>
|
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© Copyright 2013 Sandia Corporation.
|
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</p>
|
||||
</div>
|
||||
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</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,64 @@
|
|||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||
|
||||
:link(lws,http://lammps.sandia.gov)
|
||||
:link(ld,Manual.html)
|
||||
:link(lc,Section_commands.html#comm)
|
||||
|
||||
:line
|
||||
|
||||
bond_write command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
bond_write btype N inner outer file keyword itype jtype :pre
|
||||
|
||||
btype = bond types
|
||||
N = # of values
|
||||
inner,outer = inner and outer bond length (distance units)
|
||||
file = name of file to write values to
|
||||
keyword = section name in file for this set of tabulated values
|
||||
itype,jtype = 2 atom types (optional)
|
||||
:ul
|
||||
|
||||
[Examples:]
|
||||
|
||||
bond_write 1 500 0.5 3.5 table.txt Harmonic_1
|
||||
bond_write 3 1000 0.1 6.0 table.txt Morse :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
Write energy and force values to a file as a function of distance for
|
||||
the currently defined bond potential. This is useful for plotting the
|
||||
potential function or otherwise debugging its values. If the file
|
||||
already exists, the table of values is appended to the end of the file
|
||||
to allow multiple tables of energy and force to be included in one
|
||||
file.
|
||||
|
||||
The energy and force values are computed at distances from inner to
|
||||
outer for 2 interacting atoms forming a bond of type btype, using the
|
||||
appropriate "bond_coeff"_bond_coeff.html coefficients. N evenly spaced
|
||||
distances are used.
|
||||
|
||||
For example, for N = 7, inner = 1.0, and outer = 4.0,
|
||||
values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.
|
||||
|
||||
The file is written in the format used as input for the
|
||||
"bond_style"_bond_style.html {table} option with {keyword} as the
|
||||
section name. Each line written to the file lists an index number
|
||||
(1-N), a distance (in distance units), an energy (in energy units),
|
||||
and a force (in force units).
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
All force field coefficients for bond and other kinds of interactions
|
||||
must be set before this command can be invoked.
|
||||
|
||||
Due to how the bond force is computed, an inner value > 0.0 must
|
||||
be specified even if the potential has a finite value at r = 0.0.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"bond_style table"_bond_table.html,
|
||||
"bond_style"_bond_style.html, "bond_coeff"_bond_coeff.html
|
||||
|
||||
[Default:] none
|
||||
|
|
@ -287,12 +287,12 @@
|
|||
<dt><a href="bond_harmonic_shift_cut.html#index-0">bond_style harmonic/shift/cut</a>
|
||||
</dt>
|
||||
|
||||
</dl></td>
|
||||
<td style="width: 33%" valign="top"><dl>
|
||||
|
||||
<dt><a href="bond_hybrid.html#index-0">bond_style hybrid</a>
|
||||
</dt>
|
||||
|
||||
</dl></td>
|
||||
<td style="width: 33%" valign="top"><dl>
|
||||
|
||||
<dt><a href="bond_morse.html#index-0">bond_style morse</a>
|
||||
</dt>
|
||||
|
|
@ -318,6 +318,10 @@
|
|||
</dt>
|
||||
|
||||
|
||||
<dt><a href="bond_write.html#index-0">bond_write</a>
|
||||
</dt>
|
||||
|
||||
|
||||
<dt><a href="boundary.html#index-0">boundary</a>
|
||||
</dt>
|
||||
|
||||
|
|
|
|||
|
|
@ -359,7 +359,7 @@ variable 2_3 equal 2.0/3.0
|
|||
variable 1_6 equal 1.0/6.0
|
||||
variable 5_6 equal 5.0/6.0
|
||||
variable 1_12 equal 1.0/12.0
|
||||
variable 5_12 equal 5.0/12/0
|
||||
variable 5_12 equal 5.0/12.0
|
||||
</pre></div>
|
||||
</div>
|
||||
<div class="highlight-python"><div class="highlight"><pre>lattice custom 1.0 &
|
||||
|
|
@ -378,7 +378,11 @@ variable 5_12 equal 5.0/12/0
|
|||
</div>
|
||||
<div class="highlight-python"><div class="highlight"><pre>region myreg block 0 1 0 1 0 1
|
||||
create_box 2 myreg
|
||||
create_atoms 1 box
|
||||
create_atoms 1 box &
|
||||
basis 5 2 &
|
||||
basis 6 2 &
|
||||
basis 7 2 &
|
||||
basis 8 2
|
||||
</pre></div>
|
||||
</div>
|
||||
</div>
|
||||
|
|
|
|||
|
|
@ -163,7 +163,7 @@ Lennard-Jones particle of size sigma.</p>
|
|||
colloidal particles, and Rc is the cutoff. This equation results from
|
||||
describing each colloidal particle as an integrated collection of
|
||||
Lennard-Jones particles of size sigma and is derived in
|
||||
<a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a>.</p>
|
||||
<a class="reference internal" href="#everaers"><span>(Everaers)</span></a>.</p>
|
||||
<p>The colloid-solvent interaction energy is given by</p>
|
||||
<img alt="_images/pair_colloid_cs.jpg" class="align-center" src="_images/pair_colloid_cs.jpg" />
|
||||
<p>where A_cs is the Hamaker constant, a is the radius of the colloidal
|
||||
|
|
@ -231,7 +231,7 @@ colloid-solvent cutoff in this case.</p>
|
|||
<p class="first admonition-title">Note</p>
|
||||
<p class="last">When using pair_style colloid for a mixture with 2 (or more)
|
||||
widely different particles sizes (e.g. sigma=10 colloids in a
|
||||
background sigam=1 LJ fluid), you will likely want to use these
|
||||
background sigma=1 LJ fluid), you will likely want to use these
|
||||
commands for efficiency: <a class="reference internal" href="neighbor.html"><em>neighbor multi</em></a> and
|
||||
<a class="reference internal" href="comm_modify.html"><em>comm_modify multi</em></a>.</p>
|
||||
</div>
|
||||
|
|
|
|||
|
|
@ -118,7 +118,7 @@ colloid-solvent cutoff in this case.
|
|||
|
||||
NOTE: When using pair_style colloid for a mixture with 2 (or more)
|
||||
widely different particles sizes (e.g. sigma=10 colloids in a
|
||||
background sigam=1 LJ fluid), you will likely want to use these
|
||||
background sigma=1 LJ fluid), you will likely want to use these
|
||||
commands for efficiency: "neighbor multi"_neighbor.html and
|
||||
"comm_modify multi"_comm_modify.html.
|
||||
|
||||
|
|
|
|||
|
|
@ -177,7 +177,7 @@ field. This pair-wise thermostat can be used in conjunction with any
|
|||
<a class="reference internal" href="pair_style.html"><em>pair style</em></a>, and in leiu of per-particle thermostats
|
||||
like <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> or ensemble thermostats like
|
||||
Nose Hoover as implemented by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>. To use
|
||||
<em>dpd/stat</em> as a thermostat for another pair style, use the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command to compute both the desired
|
||||
<em>dpd/tstat</em> as a thermostat for another pair style, use the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command to compute both the desired
|
||||
pair interaction and the thermostat for each pair of particles.</p>
|
||||
<p>For style <em>dpd</em>, the force on atom I due to atom J is given as a sum
|
||||
of 3 terms</p>
|
||||
|
|
|
|||
|
|
@ -44,7 +44,7 @@ field. This pair-wise thermostat can be used in conjunction with any
|
|||
"pair style"_pair_style.html, and in leiu of per-particle thermostats
|
||||
like "fix langevin"_fix_langevin.html or ensemble thermostats like
|
||||
Nose Hoover as implemented by "fix nvt"_fix_nh.html. To use
|
||||
{dpd/stat} as a thermostat for another pair style, use the "pair_style
|
||||
{dpd/tstat} as a thermostat for another pair style, use the "pair_style
|
||||
hybrid/overlay"_pair_hybrid.html command to compute both the desired
|
||||
pair interaction and the thermostat for each pair of particles.
|
||||
|
||||
|
|
|
|||
|
|
@ -359,7 +359,7 @@ commands do need to be specified in the restart input script.</p>
|
|||
</div>
|
||||
<div class="section" id="related-commands">
|
||||
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
|
||||
<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
|
||||
<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_write.html"><em>pair_write</em></a></p>
|
||||
<p><strong>Default:</strong> none</p>
|
||||
<hr class="docutils" />
|
||||
<p id="wolff"><strong>(Wolff)</strong> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).</p>
|
||||
|
|
|
|||
|
|
@ -261,7 +261,7 @@ This pair style can only be used via the {pair} keyword of the
|
|||
|
||||
[Related commands:]
|
||||
|
||||
"pair_coeff"_pair_coeff.html
|
||||
"pair_coeff"_pair_coeff.html, "pair_write"_pair_write.html
|
||||
|
||||
[Default:] none
|
||||
|
||||
|
|
|
|||
|
|
@ -127,6 +127,9 @@
|
|||
<div class="section" id="pair-style-tersoff-mod-command">
|
||||
<span id="index-0"></span><h1>pair_style tersoff/mod command<a class="headerlink" href="#pair-style-tersoff-mod-command" title="Permalink to this headline">¶</a></h1>
|
||||
</div>
|
||||
<div class="section" id="pair-style-tersoff-mod-gpu-command">
|
||||
<h1>pair_style tersoff/mod/gpu command<a class="headerlink" href="#pair-style-tersoff-mod-gpu-command" title="Permalink to this headline">¶</a></h1>
|
||||
</div>
|
||||
<div class="section" id="pair-style-tersoff-mod-kk-command">
|
||||
<h1>pair_style tersoff/mod/kk command<a class="headerlink" href="#pair-style-tersoff-mod-kk-command" title="Permalink to this headline">¶</a></h1>
|
||||
</div>
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style tersoff/mod command :h3
|
||||
pair_style tersoff/mod/gpu command :h3
|
||||
pair_style tersoff/mod/kk command :h3
|
||||
pair_style tersoff/mod/omp command :h3
|
||||
|
||||
|
|
|
|||
|
|
@ -127,6 +127,9 @@
|
|||
<div class="section" id="pair-style-tersoff-zbl-command">
|
||||
<span id="index-0"></span><h1>pair_style tersoff/zbl command<a class="headerlink" href="#pair-style-tersoff-zbl-command" title="Permalink to this headline">¶</a></h1>
|
||||
</div>
|
||||
<div class="section" id="pair-style-tersoff-zbl-gpu-command">
|
||||
<h1>pair_style tersoff/zbl/gpu command<a class="headerlink" href="#pair-style-tersoff-zbl-gpu-command" title="Permalink to this headline">¶</a></h1>
|
||||
</div>
|
||||
<div class="section" id="pair-style-tersoff-zbl-kk-command">
|
||||
<h1>pair_style tersoff/zbl/kk command<a class="headerlink" href="#pair-style-tersoff-zbl-kk-command" title="Permalink to this headline">¶</a></h1>
|
||||
</div>
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style tersoff/zbl command :h3
|
||||
pair_style tersoff/zbl/gpu command :h3
|
||||
pair_style tersoff/zbl/kk command :h3
|
||||
pair_style tersoff/zbl/omp command :h3
|
||||
|
||||
|
|
|
|||
|
|
@ -189,7 +189,8 @@ pairwise portion of the potential, not the embedding portion.</p>
|
|||
</div>
|
||||
<div class="section" id="related-commands">
|
||||
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
|
||||
<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
|
||||
<p><a class="reference internal" href="pair_table.html"><em>pair_style table</em></a>,
|
||||
<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
|
||||
<p><strong>Default:</strong> none</p>
|
||||
</div>
|
||||
</div>
|
||||
|
|
|
|||
|
|
@ -73,6 +73,7 @@ pairwise portion of the potential, not the embedding portion.
|
|||
|
||||
[Related commands:]
|
||||
|
||||
"pair_style table"_pair_table.html,
|
||||
"pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html
|
||||
|
||||
[Default:] none
|
||||
|
|
|
|||
File diff suppressed because one or more lines are too long
|
|
@ -162,9 +162,9 @@ two processors. You will simply not get the performance speed-up you
|
|||
would see with one or more physical processors per replica. See <a class="reference internal" href="Section_howto.html#howto-5"><span>this section</span></a> of the manual for further
|
||||
discussion.</p>
|
||||
<p>Each replica’s temperature is controlled at a different value by a fix
|
||||
with <em>fix-ID</em> that controls temperature. Possible fix styles are
|
||||
<a class="reference internal" href="fix_nh.html"><em>nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>temp/berendsen</em></a>,
|
||||
<a class="reference internal" href="fix_langevin.html"><em>langevin</em></a> and <a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a>.
|
||||
with <em>fix-ID</em> that controls temperature. Most thermostat fix styles
|
||||
(with and without included time integration) are supported. The command
|
||||
will print an error message and abort, if the chosen fix is unsupported.
|
||||
The desired temperature is specified by <em>temp</em>, which is typically a
|
||||
variable previously set in the input script, so that each partition is
|
||||
assigned a different temperature. See the <a class="reference internal" href="variable.html"><em>variable</em></a>
|
||||
|
|
|
|||
|
|
@ -42,9 +42,9 @@ section"_Section_howto.html#howto_5 of the manual for further
|
|||
discussion.
|
||||
|
||||
Each replica's temperature is controlled at a different value by a fix
|
||||
with {fix-ID} that controls temperature. Possible fix styles are
|
||||
"nvt"_fix_nh.html, "temp/berendsen"_fix_nh.html,
|
||||
"langevin"_fix_langevin.html and "temp/rescale"_fix_temp_rescale.html.
|
||||
with {fix-ID} that controls temperature. Most thermostat fix styles
|
||||
(with and without included time integration) are supported. The command
|
||||
will print an error message and abort, if the chosen fix is unsupported.
|
||||
The desired temperature is specified by {temp}, which is typically a
|
||||
variable previously set in the input script, so that each partition is
|
||||
assigned a different temperature. See the "variable"_variable.html
|
||||
|
|
|
|||
Loading…
Reference in New Issue