Loading doc/src/pair_coul.rst +71 −72 Original line number Diff line number Diff line .. index:: pair\_style coul/cut .. index:: pair_style coul/cut pair\_style coul/cut command ============================ pair\_style coul/cut/gpu command ================================ pair_style coul/cut command =========================== pair\_style coul/cut/kk command pair_style coul/cut/gpu command =============================== pair\_style coul/cut/omp command ================================ pair\_style coul/debye command pair_style coul/cut/kk command ============================== pair\_style coul/debye/gpu command ================================== pair_style coul/cut/omp command =============================== pair_style coul/debye command ============================= pair\_style coul/debye/kk command pair_style coul/debye/gpu command ================================= pair\_style coul/debye/omp command ================================== pair_style coul/debye/kk command ================================ pair\_style coul/dsf command ============================ pair_style coul/debye/omp command ================================= pair\_style coul/dsf/gpu command ================================ pair_style coul/dsf command =========================== pair\_style coul/dsf/kk command pair_style coul/dsf/gpu command =============================== pair\_style coul/dsf/omp command ================================ pair_style coul/dsf/kk command ============================== pair\_style coul/long command ============================= pair_style coul/dsf/omp command =============================== pair\_style coul/long/omp command ================================= pair_style coul/long command ============================ pair\_style coul/long/gpu command ================================= pair_style coul/long/omp command ================================ pair\_style coul/long/kk command pair_style coul/long/gpu command ================================ pair\_style coul/msm command ============================ pair_style coul/long/kk command =============================== pair\_style coul/msm/omp command ================================ pair_style coul/msm command =========================== pair\_style coul/streitz command ================================ pair_style coul/msm/omp command =============================== pair\_style coul/wolf command ============================= pair_style coul/streitz command =============================== pair\_style coul/wolf/kk command pair_style coul/wolf command ============================ pair_style coul/wolf/kk command =============================== pair_style coul/wolf/omp command ================================ pair\_style coul/wolf/omp command ================================= pair_style tip4p/cut command ============================ pair\_style tip4p/cut command pair_style tip4p/long command ============================= pair\_style tip4p/long command ============================== pair_style tip4p/cut/omp command ================================ pair\_style tip4p/cut/omp command pair_style tip4p/long/omp command ================================= pair\_style tip4p/long/omp command ================================== Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/cut cutoff pair_style coul/debye kappa cutoff Loading @@ -102,37 +102,37 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/cut 2.5 pair_coeff \* \* pair_coeff * * pair_coeff 2 2 3.5 pair_style coul/debye 1.4 3.0 pair_coeff \* \* pair_coeff * * pair_coeff 2 2 3.5 pair_style coul/dsf 0.05 10.0 pair_coeff \* \* pair_coeff * * pair_style coul/long 10.0 pair_coeff \* \* pair_coeff * * pair_style coul/msm 10.0 pair_coeff \* \* pair_coeff * * pair_style coul/wolf 0.2 9.0 pair_coeff \* \* pair_coeff * * pair_style coul/streitz 12.0 ewald pair_style coul/streitz 12.0 wolf 0.30 pair_coeff \* \* AlO.streitz Al O pair_coeff * * AlO.streitz Al O pair_style tip4p/cut 1 2 7 8 0.15 12.0 pair_coeff \* \* pair_coeff * * pair_style tip4p/long 1 2 7 8 0.15 10.0 pair_coeff \* \* pair_coeff * * Description """"""""""" Loading Loading @@ -174,8 +174,7 @@ shifted force model described in :ref:`Fennell <Fennell1>`, given by: .. math:: E = q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + E = q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c Loading Loading @@ -228,11 +227,11 @@ the :doc:`pair_style hybrid/overlay <pair_hybrid>` command. Likewise, charge equilibration must be performed via the :doc:`fix qeq/slater <fix_qeq>` command. For example: .. parsed-literal:: .. code-block:: LAMMPS pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy pair_coeff \* \* coul/streitz AlO.streitz Al O pair_coeff \* \* eam/alloy AlO.eam.alloy Al O pair_coeff * * coul/streitz AlO.streitz Al O pair_coeff * * eam/alloy AlO.eam.alloy Al O fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz The keyword *wolf* in the coul/streitz command denotes computing Loading @@ -242,7 +241,7 @@ coul/wolf potential above. Alternatively, Coulombic interactions can be computed via an Ewald summation. For example: .. parsed-literal:: .. code-block:: LAMMPS pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy kspace_style ewald 1e-6 Loading doc/src/pair_coul_diel.rst +7 −7 Original line number Diff line number Diff line .. index:: pair\_style coul/diel .. index:: pair_style coul/diel pair\_style coul/diel command ============================= pair_style coul/diel command ============================ pair\_style coul/diel/omp command ================================= pair_style coul/diel/omp command ================================ Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/diel cutoff Loading @@ -20,7 +20,7 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/diel 3.5 pair_coeff 1 4 78. 1.375 0.112 Loading doc/src/pair_coul_shield.rst +8 −8 Original line number Diff line number Diff line .. index:: pair\_style coul/shield .. index:: pair_style coul/shield pair\_style coul/shield command =============================== pair_style coul/shield command ============================== Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/shield cutoff tap_flag Loading @@ -18,7 +18,7 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/shield 16.0 1 pair_coeff 1 2 0.70 Loading doc/src/pair_cs.rst +19 −19 Original line number Diff line number Diff line .. index:: pair\_style born/coul/dsf/cs .. index:: pair_style born/coul/dsf/cs pair\_style born/coul/dsf/cs command pair_style born/coul/dsf/cs command ==================================== pair\_style born/coul/long/cs command pair_style born/coul/long/cs command ===================================== pair\_style born/coul/long/cs/gpu command pair_style born/coul/long/cs/gpu command ========================================= pair\_style born/coul/wolf/cs command pair_style born/coul/wolf/cs command ===================================== pair\_style born/coul/wolf/cs/gpu command pair_style born/coul/wolf/cs/gpu command ========================================= pair\_style buck/coul/long/cs command pair_style buck/coul/long/cs command ===================================== pair\_style coul/long/cs command pair_style coul/long/cs command ================================ pair\_style coul/long/cs/gpu command pair_style coul/long/cs/gpu command ==================================== pair\_style coul/wolf/cs command pair_style coul/wolf/cs command ================================ pair\_style lj/cut/coul/long/cs command pair_style lj/cut/coul/long/cs command ======================================= Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style style args Loading Loading @@ -71,33 +71,33 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style born/coul/dsf/cs 0.1 10.0 12.0 pair_coeff \* \* 0.0 1.00 0.00 0.00 0.00 pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 pair_style born/coul/long/cs 10.0 8.0 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 pair_style born/coul/wolf/cs 0.25 10.0 12.0 pair_coeff \* \* 0.0 1.00 0.00 0.00 0.00 pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 pair_style buck/coul/long/cs 10.0 pair_style buck/coul/long/cs 10.0 8.0 pair_coeff \* \* 100.0 1.5 200.0 pair_coeff * * 100.0 1.5 200.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 pair_style coul/long/cs 10.0 pair_coeff \* \* pair_coeff * * pair_style coul/wolf/cs 0.2 9.0 pair_coeff \* \* pair_coeff * * pair_style lj/cut/coul/long/cs 10.0 pair_style lj/cut/coul/long/cs 10.0 8.0 pair_coeff \* \* 100.0 3.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 Description Loading doc/src/pair_dipole.rst +25 −25 Original line number Diff line number Diff line .. index:: pair\_style lj/cut/dipole/cut .. index:: pair_style lj/cut/dipole/cut pair\_style lj/cut/dipole/cut command ===================================== pair\_style lj/cut/dipole/cut/gpu command ========================================= pair_style lj/cut/dipole/cut command ==================================== pair\_style lj/cut/dipole/cut/omp command ========================================= pair_style lj/cut/dipole/cut/gpu command ======================================== pair\_style lj/sf/dipole/sf command =================================== pair_style lj/cut/dipole/cut/omp command ======================================== pair\_style lj/sf/dipole/sf/gpu command ======================================= pair_style lj/sf/dipole/sf command ================================== pair\_style lj/sf/dipole/sf/omp command ======================================= pair_style lj/sf/dipole/sf/gpu command ====================================== pair\_style lj/cut/dipole/long command pair_style lj/sf/dipole/sf/omp command ====================================== pair\_style lj/cut/dipole/long/gpu command ========================================== pair_style lj/cut/dipole/long command ===================================== pair\_style lj/long/dipole/long command ======================================= pair_style lj/cut/dipole/long/gpu command ========================================= pair_style lj/long/dipole/long command ====================================== Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style lj/cut/dipole/cut cutoff (cutoff2) pair_style lj/sf/dipole/sf cutoff (cutoff2) Loading Loading @@ -61,23 +61,23 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style lj/cut/dipole/cut 10.0 pair_coeff \* \* 1.0 1.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/sf/dipole/sf 9.0 pair_coeff \* \* 1.0 1.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/cut/dipole/long 10.0 pair_coeff \* \* 1.0 1.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/long/dipole/long long long 3.5 10.0 pair_coeff \* \* 1.0 1.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 Description Loading Loading
doc/src/pair_coul.rst +71 −72 Original line number Diff line number Diff line .. index:: pair\_style coul/cut .. index:: pair_style coul/cut pair\_style coul/cut command ============================ pair\_style coul/cut/gpu command ================================ pair_style coul/cut command =========================== pair\_style coul/cut/kk command pair_style coul/cut/gpu command =============================== pair\_style coul/cut/omp command ================================ pair\_style coul/debye command pair_style coul/cut/kk command ============================== pair\_style coul/debye/gpu command ================================== pair_style coul/cut/omp command =============================== pair_style coul/debye command ============================= pair\_style coul/debye/kk command pair_style coul/debye/gpu command ================================= pair\_style coul/debye/omp command ================================== pair_style coul/debye/kk command ================================ pair\_style coul/dsf command ============================ pair_style coul/debye/omp command ================================= pair\_style coul/dsf/gpu command ================================ pair_style coul/dsf command =========================== pair\_style coul/dsf/kk command pair_style coul/dsf/gpu command =============================== pair\_style coul/dsf/omp command ================================ pair_style coul/dsf/kk command ============================== pair\_style coul/long command ============================= pair_style coul/dsf/omp command =============================== pair\_style coul/long/omp command ================================= pair_style coul/long command ============================ pair\_style coul/long/gpu command ================================= pair_style coul/long/omp command ================================ pair\_style coul/long/kk command pair_style coul/long/gpu command ================================ pair\_style coul/msm command ============================ pair_style coul/long/kk command =============================== pair\_style coul/msm/omp command ================================ pair_style coul/msm command =========================== pair\_style coul/streitz command ================================ pair_style coul/msm/omp command =============================== pair\_style coul/wolf command ============================= pair_style coul/streitz command =============================== pair\_style coul/wolf/kk command pair_style coul/wolf command ============================ pair_style coul/wolf/kk command =============================== pair_style coul/wolf/omp command ================================ pair\_style coul/wolf/omp command ================================= pair_style tip4p/cut command ============================ pair\_style tip4p/cut command pair_style tip4p/long command ============================= pair\_style tip4p/long command ============================== pair_style tip4p/cut/omp command ================================ pair\_style tip4p/cut/omp command pair_style tip4p/long/omp command ================================= pair\_style tip4p/long/omp command ================================== Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/cut cutoff pair_style coul/debye kappa cutoff Loading @@ -102,37 +102,37 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/cut 2.5 pair_coeff \* \* pair_coeff * * pair_coeff 2 2 3.5 pair_style coul/debye 1.4 3.0 pair_coeff \* \* pair_coeff * * pair_coeff 2 2 3.5 pair_style coul/dsf 0.05 10.0 pair_coeff \* \* pair_coeff * * pair_style coul/long 10.0 pair_coeff \* \* pair_coeff * * pair_style coul/msm 10.0 pair_coeff \* \* pair_coeff * * pair_style coul/wolf 0.2 9.0 pair_coeff \* \* pair_coeff * * pair_style coul/streitz 12.0 ewald pair_style coul/streitz 12.0 wolf 0.30 pair_coeff \* \* AlO.streitz Al O pair_coeff * * AlO.streitz Al O pair_style tip4p/cut 1 2 7 8 0.15 12.0 pair_coeff \* \* pair_coeff * * pair_style tip4p/long 1 2 7 8 0.15 10.0 pair_coeff \* \* pair_coeff * * Description """"""""""" Loading Loading @@ -174,8 +174,7 @@ shifted force model described in :ref:`Fennell <Fennell1>`, given by: .. math:: E = q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + E = q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c Loading Loading @@ -228,11 +227,11 @@ the :doc:`pair_style hybrid/overlay <pair_hybrid>` command. Likewise, charge equilibration must be performed via the :doc:`fix qeq/slater <fix_qeq>` command. For example: .. parsed-literal:: .. code-block:: LAMMPS pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy pair_coeff \* \* coul/streitz AlO.streitz Al O pair_coeff \* \* eam/alloy AlO.eam.alloy Al O pair_coeff * * coul/streitz AlO.streitz Al O pair_coeff * * eam/alloy AlO.eam.alloy Al O fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz The keyword *wolf* in the coul/streitz command denotes computing Loading @@ -242,7 +241,7 @@ coul/wolf potential above. Alternatively, Coulombic interactions can be computed via an Ewald summation. For example: .. parsed-literal:: .. code-block:: LAMMPS pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy kspace_style ewald 1e-6 Loading
doc/src/pair_coul_diel.rst +7 −7 Original line number Diff line number Diff line .. index:: pair\_style coul/diel .. index:: pair_style coul/diel pair\_style coul/diel command ============================= pair_style coul/diel command ============================ pair\_style coul/diel/omp command ================================= pair_style coul/diel/omp command ================================ Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/diel cutoff Loading @@ -20,7 +20,7 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/diel 3.5 pair_coeff 1 4 78. 1.375 0.112 Loading
doc/src/pair_coul_shield.rst +8 −8 Original line number Diff line number Diff line .. index:: pair\_style coul/shield .. index:: pair_style coul/shield pair\_style coul/shield command =============================== pair_style coul/shield command ============================== Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/shield cutoff tap_flag Loading @@ -18,7 +18,7 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style coul/shield 16.0 1 pair_coeff 1 2 0.70 Loading
doc/src/pair_cs.rst +19 −19 Original line number Diff line number Diff line .. index:: pair\_style born/coul/dsf/cs .. index:: pair_style born/coul/dsf/cs pair\_style born/coul/dsf/cs command pair_style born/coul/dsf/cs command ==================================== pair\_style born/coul/long/cs command pair_style born/coul/long/cs command ===================================== pair\_style born/coul/long/cs/gpu command pair_style born/coul/long/cs/gpu command ========================================= pair\_style born/coul/wolf/cs command pair_style born/coul/wolf/cs command ===================================== pair\_style born/coul/wolf/cs/gpu command pair_style born/coul/wolf/cs/gpu command ========================================= pair\_style buck/coul/long/cs command pair_style buck/coul/long/cs command ===================================== pair\_style coul/long/cs command pair_style coul/long/cs command ================================ pair\_style coul/long/cs/gpu command pair_style coul/long/cs/gpu command ==================================== pair\_style coul/wolf/cs command pair_style coul/wolf/cs command ================================ pair\_style lj/cut/coul/long/cs command pair_style lj/cut/coul/long/cs command ======================================= Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style style args Loading Loading @@ -71,33 +71,33 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style born/coul/dsf/cs 0.1 10.0 12.0 pair_coeff \* \* 0.0 1.00 0.00 0.00 0.00 pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 pair_style born/coul/long/cs 10.0 8.0 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 pair_style born/coul/wolf/cs 0.25 10.0 12.0 pair_coeff \* \* 0.0 1.00 0.00 0.00 0.00 pair_coeff * * 0.0 1.00 0.00 0.00 0.00 pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 pair_style buck/coul/long/cs 10.0 pair_style buck/coul/long/cs 10.0 8.0 pair_coeff \* \* 100.0 1.5 200.0 pair_coeff * * 100.0 1.5 200.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 pair_style coul/long/cs 10.0 pair_coeff \* \* pair_coeff * * pair_style coul/wolf/cs 0.2 9.0 pair_coeff \* \* pair_coeff * * pair_style lj/cut/coul/long/cs 10.0 pair_style lj/cut/coul/long/cs 10.0 8.0 pair_coeff \* \* 100.0 3.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 Description Loading
doc/src/pair_dipole.rst +25 −25 Original line number Diff line number Diff line .. index:: pair\_style lj/cut/dipole/cut .. index:: pair_style lj/cut/dipole/cut pair\_style lj/cut/dipole/cut command ===================================== pair\_style lj/cut/dipole/cut/gpu command ========================================= pair_style lj/cut/dipole/cut command ==================================== pair\_style lj/cut/dipole/cut/omp command ========================================= pair_style lj/cut/dipole/cut/gpu command ======================================== pair\_style lj/sf/dipole/sf command =================================== pair_style lj/cut/dipole/cut/omp command ======================================== pair\_style lj/sf/dipole/sf/gpu command ======================================= pair_style lj/sf/dipole/sf command ================================== pair\_style lj/sf/dipole/sf/omp command ======================================= pair_style lj/sf/dipole/sf/gpu command ====================================== pair\_style lj/cut/dipole/long command pair_style lj/sf/dipole/sf/omp command ====================================== pair\_style lj/cut/dipole/long/gpu command ========================================== pair_style lj/cut/dipole/long command ===================================== pair\_style lj/long/dipole/long command ======================================= pair_style lj/cut/dipole/long/gpu command ========================================= pair_style lj/long/dipole/long command ====================================== Syntax """""" .. parsed-literal:: .. code-block:: LAMMPS pair_style lj/cut/dipole/cut cutoff (cutoff2) pair_style lj/sf/dipole/sf cutoff (cutoff2) Loading Loading @@ -61,23 +61,23 @@ Examples """""""" .. parsed-literal:: .. code-block:: LAMMPS pair_style lj/cut/dipole/cut 10.0 pair_coeff \* \* 1.0 1.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/sf/dipole/sf 9.0 pair_coeff \* \* 1.0 1.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/cut/dipole/long 10.0 pair_coeff \* \* 1.0 1.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 pair_style lj/long/dipole/long long long 3.5 10.0 pair_coeff \* \* 1.0 1.0 pair_coeff * * 1.0 1.0 pair_coeff 2 3 1.0 1.0 2.5 4.0 Description Loading
