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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<li class="toctree-l1 current"><a class="reference internal" href="pairs.html">Pair Styles</a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="pair_adp.html">pair_style adp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_agni.html">pair_style agni command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_aip_water_2dm.html">pair_style aip/water/2dm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html">pair_style airebo command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-airebo-morse-command">pair_style airebo/morse command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_amoeba.html">pair_style amoeba command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_amoeba.html#pair-style-hippo-command">pair_style hippo command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_atm.html">pair_style atm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_awpmd.html">pair_style awpmd/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_beck.html">pair_style beck command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_body_nparticle.html">pair_style body/nparticle command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_body_rounded_polygon.html">pair_style body/rounded/polygon command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_body_rounded_polyhedron.html">pair_style body/rounded/polyhedron command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_bop.html">pair_style bop command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born.html">pair_style born command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-long-command">pair_style born/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-msm-command">pair_style born/coul/msm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-wolf-command">pair_style born/coul/wolf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-dsf-command">pair_style born/coul/dsf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born_gauss.html">pair_style born/gauss command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_bpm_spring.html">pair_style bpm/spring command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html">pair_style brownian command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html#pair-style-brownian-poly-command">pair_style brownian/poly command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html">pair_style buck command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-command">pair_style buck/coul/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-command">pair_style buck/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-msm-command">pair_style buck/coul/msm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck6d_coul_gauss.html">pair_style buck6d/coul/gauss/dsf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck6d_coul_gauss.html#pair-style-buck6d-coul-gauss-long-command">pair_style buck6d/coul/gauss/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck_long.html">pair_style buck/long/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html">pair_style lj/charmm/coul/charmm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-charmm-implicit-command">pair_style lj/charmm/coul/charmm/implicit command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-long-command">pair_style lj/charmm/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-msm-command">pair_style lj/charmm/coul/msm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmmfsw-coul-charmmfsh-command">pair_style lj/charmmfsw/coul/charmmfsh command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmmfsw-coul-long-command">pair_style lj/charmmfsw/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_class2.html">pair_style lj/class2 command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-cut-command">pair_style lj/class2/coul/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-command">pair_style lj/class2/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html">pair_style colloid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_comb.html">pair_style comb command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_comb.html#pair-style-comb3-command">pair_style comb3 command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cosine_squared.html">pair_style cosine/squared command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html">pair_style coul/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-cut-global-command">pair_style coul/cut/global command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-ctip-command">pair_style coul/ctip command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-command">pair_style coul/debye command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-command">pair_style coul/dsf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-exclude-command">pair_style coul/exclude command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-command">pair_style coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-msm-command">pair_style coul/msm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-streitz-command">pair_style coul/streitz command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-wolf-command">pair_style coul/wolf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-cut-command">pair_style tip4p/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-long-command">pair_style tip4p/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul_diel.html">pair_style coul/diel command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul_shield.html">pair_style coul/shield command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul_slater.html">pair_style coul/slater command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul_slater.html#pair-style-coul-slater-cut-command">pair_style coul/slater/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul_slater.html#pair-style-coul-slater-long-command">pair_style coul/slater/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul_tt.html">pair_style coul/tt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html">pair_style born/coul/dsf/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-born-coul-long-cs-command">pair_style born/coul/long/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-born-coul-wolf-cs-command">pair_style born/coul/wolf/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-buck-coul-long-cs-command">pair_style buck/coul/long/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-coul-long-cs-command">pair_style coul/long/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-coul-wolf-cs-command">pair_style coul/wolf/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-lj-cut-coul-long-cs-command">pair_style lj/cut/coul/long/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-lj-class2-coul-long-cs-command">pair_style lj/class2/coul/long/cs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html">pair_style coul/cut/dielectric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-coul-long-dielectric-command">pair_style coul/long/dielectric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-cut-coul-cut-dielectric-command">pair_style lj/cut/coul/cut/dielectric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-cut-coul-debye-dielectric-command">pair_style lj/cut/coul/debye/dielectric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-cut-coul-long-dielectric-command">pair_style lj/cut/coul/long/dielectric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-cut-coul-msm-dielectric-command">pair_style lj/cut/coul/msm/dielectric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-long-coul-long-dielectric-command">pair_style lj/long/coul/long/dielectric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html">pair_style lj/cut/dipole/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-sf-dipole-sf-command">pair_style lj/sf/dipole/sf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-cut-dipole-long-command">pair_style lj/cut/dipole/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-long-dipole-long-command">pair_style lj/long/dipole/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html">pair_style dpd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-command">pair_style dpd/tstat command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dpd_coul_slater_long.html">pair_style dpd/coul/slater/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dpd_ext.html">pair_style dpd/ext command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dpd_ext.html#pair-style-dpd-ext-tstat-command">pair_style dpd/ext/tstat command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html">pair_style dpd/fdt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html#pair-style-dpd-fdt-energy-command">pair_style dpd/fdt/energy command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_drip.html">pair_style drip command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_dsmc.html">pair_style dsmc command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_e3b.html">pair_style e3b command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html">pair_style eam command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-command">pair_style eam/alloy command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-cd-command">pair_style eam/cd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-cd-old-command">pair_style eam/cd/old command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-command">pair_style eam/fs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-he-command">pair_style eam/he command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_edip.html">pair_style edip command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_edip.html#pair-style-edip-multi-command">pair_style edip/multi command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_eff.html">pair_style eff/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_eim.html">pair_style eim command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_exp6_rx.html">pair_style exp6/rx command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_extep.html">pair_style extep command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html">pair_style lj/cut/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-cut-coul-cut-soft-command">pair_style lj/cut/coul/cut/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-cut-coul-long-soft-command">pair_style lj/cut/coul/long/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-cut-tip4p-long-soft-command">pair_style lj/cut/tip4p/long/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-charmm-coul-long-soft-command">pair_style lj/charmm/coul/long/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-class2-soft-command">pair_style lj/class2/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-class2-coul-cut-soft-command">pair_style lj/class2/coul/cut/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-class2-coul-long-soft-command">pair_style lj/class2/coul/long/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-coul-cut-soft-command">pair_style coul/cut/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-coul-long-soft-command">pair_style coul/long/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-tip4p-long-soft-command">pair_style tip4p/long/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-morse-soft-command">pair_style morse/soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html">pair_style gauss command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-cut-command">pair_style gauss/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html">pair_style gayberne command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gran.html">pair_style gran/hooke command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hooke-history-command">pair_style gran/hooke/history command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hertz-history-command">pair_style gran/hertz/history command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_granular.html">pair_style granular command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html">pair_style lj/gromacs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-coul-gromacs-command">pair_style lj/gromacs/coul/gromacs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gw.html">pair_style gw command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_gw.html#pair-style-gw-zbl-command">pair_style gw/zbl command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_harmonic_cut.html">pair_style harmonic/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html">pair_style hbond/dreiding/lj command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html#pair-style-hbond-dreiding-morse-command">pair_style hbond/dreiding/morse command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_hdnnp.html">pair_style hdnnp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html">pair_style hybrid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-molecular-command">pair_style hybrid/molecular command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-overlay-command">pair_style hybrid/overlay command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-scaled-command">pair_style hybrid/scaled command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_ilp_graphene_hbn.html">pair_style ilp/graphene/hbn command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_ilp_tmd.html">pair_style ilp/tmd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_kim.html">pair_style kim command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_kolmogorov_crespi_full.html">pair_style kolmogorov/crespi/full command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_kolmogorov_crespi_z.html">pair_style kolmogorov/crespi/z command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lcbop.html">pair_style lcbop command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lebedeva_z.html">pair_style lebedeva/z command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lepton.html">pair_style lepton command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_line_lj.html">pair_style line/lj command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_list.html">pair_style list command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html">pair_style lj/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj96.html">pair_style lj96/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cubic.html">pair_style lj/cubic command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_coul.html">pair_style lj/cut/coul/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_coul.html#pair-style-lj-cut-coul-debye-command">pair_style lj/cut/coul/debye command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_coul.html#pair-style-lj-cut-coul-dsf-command">pair_style lj/cut/coul/dsf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_coul.html#pair-style-lj-cut-coul-long-command">pair_style lj/cut/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_coul.html#pair-style-lj-cut-coul-msm-command">pair_style lj/cut/coul/msm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_coul.html#pair-style-lj-cut-coul-wolf-command">pair_style lj/cut/coul/wolf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_sphere.html">pair_style lj/cut/sphere command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_tip4p.html">pair_style lj/cut/tip4p/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_tip4p.html#pair-style-lj-cut-tip4p-long-command">pair_style lj/cut/tip4p/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html">pair_style lj/expand command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-coul-long-command">pair_style lj/expand/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand_sphere.html">pair_style lj/expand/sphere command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_relres.html">pair_style lj/relres command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_switch3_coulgauss_long.html">pair_style lj/switch3/coulgauss/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lj_switch3_coulgauss_long.html#pair-style-mm3-switch3-coulgauss-long-command">pair_style mm3/switch3/coulgauss/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_local_density.html">pair_style local/density command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html">pair_style lubricate command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-poly-command">pair_style lubricate/poly command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lubricateU.html">pair_style lubricateU command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_lubricateU.html#pair-style-lubricateu-poly-command">pair_style lubricateU/poly command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html">pair_style lj/mdf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html#pair-style-buck-mdf-command">pair_style buck/mdf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html#pair-style-lennard-mdf-command">pair_style lennard/mdf command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_meam.html">pair_style meam command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_meam.html#pair-style-meam-ms-command">pair_style meam/ms command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_meam_spline.html">pair_style meam/spline command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_meam_sw_spline.html">pair_style meam/sw/spline command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mesocnt.html">pair_style mesocnt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mesocnt.html#pair-style-mesocnt-viscous-command">pair_style mesocnt/viscous command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mesodpd.html">pair_style edpd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mesodpd.html#pair-style-mdpd-command">pair_style mdpd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mesodpd.html#pair-style-mdpd-rhosum-command">pair_style mdpd/rhosum command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mesodpd.html#pair-style-tdpd-command">pair_style tdpd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mgpt.html">pair_style mgpt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mie.html">pair_style mie/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_mliap.html">pair_style mliap command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_momb.html">pair_style momb command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html">pair_style morse command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-smooth-linear-command">pair_style morse/smooth/linear command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy.html">pair_style multi/lucy command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy_rx.html">pair_style multi/lucy/rx command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_nb3b.html">pair_style nb3b/harmonic command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_nb3b.html#pair-style-nb3b-screened-command">pair_style nb3b/screened command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html">pair_style nm/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-split-command">pair_style nm/cut/split command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-cut-command">pair_style nm/cut/coul/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-long-command">pair_style nm/cut/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_none.html">pair_style none command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html">pair_style oxdna/excv command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-stk-command">pair_style oxdna/stk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-hbond-command">pair_style oxdna/hbond command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-xstk-command">pair_style oxdna/xstk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-coaxstk-command">pair_style oxdna/coaxstk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html">pair_style oxdna2/excv command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-stk-command">pair_style oxdna2/stk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-hbond-command">pair_style oxdna2/hbond command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-xstk-command">pair_style oxdna2/xstk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-coaxstk-command">pair_style oxdna2/coaxstk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-dh-command">pair_style oxdna2/dh command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html">pair_style oxrna2/excv command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-stk-command">pair_style oxrna2/stk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-hbond-command">pair_style oxrna2/hbond command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-xstk-command">pair_style oxrna2/xstk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-coaxstk-command">pair_style oxrna2/coaxstk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-dh-command">pair_style oxrna2/dh command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_pace.html">pair_style pace command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_pace.html#pair-style-pace-extrapolation-command">pair_style pace/extrapolation command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_pedone.html">pair_style pedone command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html">pair_style peri/pmb command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-lps-command">pair_style peri/lps command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-ves-command">pair_style peri/ves command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-eps-command">pair_style peri/eps command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_pod.html">pair_style pod command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_polymorphic.html">pair_style polymorphic command</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">pair_style python command</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
<li class="toctree-l3"><a class="reference internal" href="#mixing-shift-table-tail-correction-restart-rrespa-info">Mixing, shift, table, tail correction, restart, rRESPA info</a></li>
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="pair_quip.html">pair_style quip command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_rann.html">pair_style rann command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_reaxff.html">pair_style reaxff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_rebomos.html">pair_style rebomos command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_rheo.html">pair_style rheo command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_rheo_solid.html">pair_style rheo/solid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_saip_metal.html">pair_style saip/metal command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sdpd_taitwater_isothermal.html">pair_style sdpd/taitwater/isothermal command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_smatb.html">pair_style smatb command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_smatb.html#pair-style-smatb-single-command">pair_style smatb/single command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_smd_hertz.html">pair_style smd/hertz command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_smd_tlsph.html">pair_style smd/tlsph command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_smd_triangulated_surface.html">pair_style smd/tri_surface command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_smd_ulsph.html">pair_style smd/ulsph command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_smtbq.html">pair_style smtbq command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_snap.html">pair_style snap command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_soft.html">pair_style soft command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sph_heatconduction.html">pair_style sph/heatconduction command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sph_idealgas.html">pair_style sph/idealgas command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sph_lj.html">pair_style sph/lj command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sph_rhosum.html">pair_style sph/rhosum command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater.html">pair_style sph/taitwater command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater_morris.html">pair_style sph/taitwater/morris command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spica.html">pair_style lj/spica command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spica.html#pair-style-lj-spica-coul-long-command">pair_style lj/spica/coul/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spica.html#pair-style-lj-spica-coul-msm-command">pair_style lj/spica/coul/msm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spin_dipole.html">pair_style spin/dipole/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spin_dipole.html#pair-style-spin-dipole-long-command">pair_style spin/dipole/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spin_dmi.html">pair_style spin/dmi command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spin_exchange.html">pair_style spin/exchange command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spin_exchange.html#pair-style-spin-exchange-biquadratic-command">pair_style spin/exchange/biquadratic command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spin_magelec.html">pair_style spin/magelec command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_spin_neel.html">pair_style spin/neel command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_srp.html">pair_style srp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_srp.html#pair-style-srp-react-command">pair_style srp/react command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html">pair_style sw command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-mod-command">pair_style sw/mod command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_sw_angle_table.html">pair_style sw/angle/table command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_table.html">pair_style table command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_table_rx.html">pair_style table/rx command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html">pair_style tersoff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-table-command">pair_style tersoff/table command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html">pair_style tersoff/mod command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-c-command">pair_style tersoff/mod/c command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_zbl.html">pair_style tersoff/zbl command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_thole.html">pair_style thole command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-command">pair_style lj/cut/thole/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_threebody_table.html">pair_style threebody/table command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_tracker.html">pair_style tracker command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_uf3.html">pair_style uf3 command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_ufm.html">pair_style ufm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_wf_cut.html">pair_style wf/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_ylz.html">pair_style ylz command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_yukawa.html">pair_style yukawa command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_yukawa_colloid.html">pair_style yukawa/colloid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_zbl.html">pair_style zbl command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_zero.html">pair_style zero command</a></li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
<section id="pair-style-python-command">
<span id="index-0"></span><h1>pair_style python command<a class="headerlink" href="#pair-style-python-command" title="Link to this heading"></a></h1>
<section id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_style</span><span class="w"> </span><span class="n">python</span><span class="w"> </span><span class="n">cutoff</span>
</pre></div>
</div>
<p>cutoff = global cutoff for interactions in python potential classes</p>
</section>
<section id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_style</span><span class="w"> </span><span class="n">python</span><span class="w"> </span><span class="m">2.5</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">py_pot.LJCutMelt</span><span class="w"> </span><span class="n">lj</span>
<span class="k">pair_style</span><span class="w"> </span><span class="n">python</span><span class="w"> </span><span class="m">10.0</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">py_pot.HarmonicCut</span><span class="w"> </span><span class="n">A</span><span class="w"> </span><span class="n">B</span>
<span class="k">pair_style</span><span class="w"> </span><span class="n">hybrid</span><span class="o">/</span><span class="n">overlay</span><span class="w"> </span><span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="w"> </span><span class="m">12.0</span><span class="w"> </span><span class="n">python</span><span class="w"> </span><span class="m">12.0</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">coul</span><span class="o">/</span><span class="n">long</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">python</span><span class="w"> </span><span class="n">py_pot.LJCutSPCE</span><span class="w"> </span><span class="n">OW</span><span class="w"> </span><span class="n">NULL</span>
</pre></div>
</div>
</section>
<section id="description">
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
<p>The <em>python</em> pair style provides a way to define pairwise additive
potential functions as python script code that is loaded into LAMMPS
from a python file which must contain specific python class definitions.
This allows to rapidly evaluate different potential functions without
having to modify and re-compile LAMMPS. Due to python being an
interpreted language, however, the performance of this pair style is
going to be significantly slower (often between 20x and 100x) than
corresponding compiled code. This penalty can be significantly reduced
through generating tabulations from the python code through the
<a class="reference internal" href="pair_write.html"><span class="doc">pair_write</span></a> command, which is supported by this style.</p>
<p>Only a single <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command is used with the
<em>python</em> pair style which specifies a python class inside a python module
or a file that LAMMPS will look up in the current directory, a folder
pointed to by the <code class="docutils literal notranslate"><span class="pre">LAMMPS_POTENTIALS</span></code> environment variable or somewhere
in your python path. A single python module can hold multiple python pair
class definitions. The class definitions itself have to follow specific
rules that are explained below.</p>
<p>Atom types in the python class are specified through symbolic
constants, typically strings. These are mapped to LAMMPS atom types by
specifying N additional arguments after the class name in the
pair_coeff command, where N must be the number of currently defined
atom types:</p>
<p>As an example, imagine a file <em>py_pot.py</em> has a python potential class
names <em>LJCutMelt</em> with parameters and potential functions for a two
Lennard-Jones atom types labeled as ‘LJ1’ and ‘LJ2’. In your LAMMPS
input and you would have defined 3 atom types, out of which the first
two are supposed to be using the ‘LJ1’ parameters and the third the
‘LJ2’ parameters, then you would use the following pair_coeff command:</p>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">py_pot.LJCutMelt</span><span class="w"> </span><span class="n">LJ1</span><span class="w"> </span><span class="n">LJ1</span><span class="w"> </span><span class="n">LJ2</span>
</pre></div>
</div>
<p>The first two arguments <strong>must</strong> be * * so as to span all LAMMPS atom
types. The first two LJ1 arguments map LAMMPS atom types 1 and 2 to
the LJ1 atom type in the LJCutMelt class of the py_pot.py file. The
final LJ2 argument maps LAMMPS atom type 3 to the LJ2 atom type the
python file. If a mapping value is specified as NULL, the mapping is
not performed, any pair interaction with this atom type will be
skipped. This can be used when a <em>python</em> potential is used as part of
the <em>hybrid</em> or <em>hybrid/overlay</em> pair style. The NULL values are then
placeholders for atom types that will be used with other potentials.</p>
<hr class="docutils" />
<p>The python potential file has to start with the following code:</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">__future__</span><span class="w"> </span><span class="kn">import</span> <span class="n">print_function</span>
<span class="k">class</span><span class="w"> </span><span class="nc">LAMMPSPairPotential</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span>
<span class="k">def</span><span class="w"> </span><span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="o">=</span><span class="nb">dict</span><span class="p">()</span>
<span class="bp">self</span><span class="o">.</span><span class="n">units</span><span class="o">=</span><span class="s1">&#39;lj&#39;</span>
<span class="k">def</span><span class="w"> </span><span class="nf">map_coeff</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">name</span><span class="p">,</span><span class="n">ltype</span><span class="p">):</span>
<span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">ltype</span><span class="p">]</span><span class="o">=</span><span class="n">name</span>
<span class="k">def</span><span class="w"> </span><span class="nf">check_units</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">units</span><span class="p">):</span>
<span class="k">if</span> <span class="p">(</span><span class="n">units</span> <span class="o">!=</span> <span class="bp">self</span><span class="o">.</span><span class="n">units</span><span class="p">):</span>
<span class="k">raise</span> <span class="ne">Exception</span><span class="p">(</span><span class="s2">&quot;Conflicting units: </span><span class="si">%s</span><span class="s2"> vs. </span><span class="si">%s</span><span class="s2">&quot;</span> <span class="o">%</span> <span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">units</span><span class="p">,</span><span class="n">units</span><span class="p">))</span>
</pre></div>
</div>
<p>Any classes with definitions of specific potentials have to be derived
from this class and should be initialize in a similar fashion to the
example given below.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>The class constructor has to set up a data structure containing
the potential parameters supported by this class. It should also
define a variable <em>self.units</em> containing a string matching one of the
options of LAMMPS’ <a class="reference internal" href="units.html"><span class="doc">units</span></a> command, which is used to
verify, that the potential definition in the python class and in the
LAMMPS input match.</p>
</div>
<p>Here is an example for a single type Lennard-Jones potential class
<em>LJCutMelt</em> in reduced units, which defines an atom type <em>lj</em> for
which the parameters epsilon and sigma are both 1.0:</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="k">class</span><span class="w"> </span><span class="nc">LJCutMelt</span><span class="p">(</span><span class="n">LAMMPSPairPotential</span><span class="p">):</span>
<span class="k">def</span><span class="w"> </span><span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="nb">super</span><span class="p">(</span><span class="n">LJCutMelt</span><span class="p">,</span><span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="fm">__init__</span><span class="p">()</span>
<span class="c1"># set coeffs: 48*eps*sig**12, 24*eps*sig**6,</span>
<span class="c1"># 4*eps*sig**12, 4*eps*sig**6</span>
<span class="bp">self</span><span class="o">.</span><span class="n">units</span> <span class="o">=</span> <span class="s1">&#39;lj&#39;</span>
<span class="bp">self</span><span class="o">.</span><span class="n">coeff</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;lj&#39;</span> <span class="p">:</span> <span class="p">{</span><span class="s1">&#39;lj&#39;</span> <span class="p">:</span> <span class="p">(</span><span class="mf">48.0</span><span class="p">,</span><span class="mf">24.0</span><span class="p">,</span><span class="mf">4.0</span><span class="p">,</span><span class="mf">4.0</span><span class="p">)}}</span>
</pre></div>
</div>
<p>The class also has to provide two methods for the computation of the
potential energy and forces, which have be named <em>compute_force</em>,
and <em>compute_energy</em>, which both take 3 numerical arguments:</p>
<ul class="simple">
<li><p>rsq = the square of the distance between a pair of atoms (float)</p></li>
<li><p>itype = the (numerical) type of the first atom</p></li>
<li><p>jtype = the (numerical) type of the second atom</p></li>
</ul>
<p>This functions need to compute the (scaled) force and the energy,
respectively, and use the result as return value. The functions need
to use the <em>pmap</em> dictionary to convert the LAMMPS atom type number
to the symbolic value of the internal potential parameter data structure.
Following the <em>LJCutMelt</em> example, here are the two functions:</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="k">def</span><span class="w"> </span><span class="nf">compute_force</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">rsq</span><span class="p">,</span><span class="n">itype</span><span class="p">,</span><span class="n">jtype</span><span class="p">):</span>
<span class="n">coeff</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">coeff</span><span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">itype</span><span class="p">]][</span><span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">jtype</span><span class="p">]]</span>
<span class="n">r2inv</span> <span class="o">=</span> <span class="mf">1.0</span><span class="o">/</span><span class="n">rsq</span>
<span class="n">r6inv</span> <span class="o">=</span> <span class="n">r2inv</span><span class="o">*</span><span class="n">r2inv</span><span class="o">*</span><span class="n">r2inv</span>
<span class="n">lj1</span> <span class="o">=</span> <span class="n">coeff</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>
<span class="n">lj2</span> <span class="o">=</span> <span class="n">coeff</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span>
<span class="k">return</span> <span class="p">(</span><span class="n">r6inv</span> <span class="o">*</span> <span class="p">(</span><span class="n">lj1</span><span class="o">*</span><span class="n">r6inv</span> <span class="o">-</span> <span class="n">lj2</span><span class="p">))</span><span class="o">*</span><span class="n">r2inv</span>
<span class="k">def</span><span class="w"> </span><span class="nf">compute_energy</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">rsq</span><span class="p">,</span><span class="n">itype</span><span class="p">,</span><span class="n">jtype</span><span class="p">):</span>
<span class="n">coeff</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">coeff</span><span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">itype</span><span class="p">]][</span><span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">jtype</span><span class="p">]]</span>
<span class="n">r2inv</span> <span class="o">=</span> <span class="mf">1.0</span><span class="o">/</span><span class="n">rsq</span>
<span class="n">r6inv</span> <span class="o">=</span> <span class="n">r2inv</span><span class="o">*</span><span class="n">r2inv</span><span class="o">*</span><span class="n">r2inv</span>
<span class="n">lj3</span> <span class="o">=</span> <span class="n">coeff</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span>
<span class="n">lj4</span> <span class="o">=</span> <span class="n">coeff</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span>
<span class="k">return</span> <span class="p">(</span><span class="n">r6inv</span> <span class="o">*</span> <span class="p">(</span><span class="n">lj3</span><span class="o">*</span><span class="n">r6inv</span> <span class="o">-</span> <span class="n">lj4</span><span class="p">))</span>
</pre></div>
</div>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>for consistency with the C++ pair styles in LAMMPS, the
<em>compute_force</em> function follows the conventions of the Pair::single()
methods and does not return the pairwise force directly, but the force
divided by the distance between the two atoms, so this value only needs
to be multiplied by delta x, delta y, and delta z to conveniently obtain
the three components of the force vector between these two atoms.</p>
</div>
<p>Below is a more complex example using <em>real</em> units and defines an interaction
equivalent to:</p>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">units</span><span class="w"> </span><span class="n">real</span>
<span class="k">pair_style</span><span class="w"> </span><span class="n">harmonic</span><span class="o">/</span><span class="n">cut</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">0.2</span><span class="w"> </span><span class="m">9.0</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="m">2</span><span class="w"> </span><span class="m">2</span><span class="w"> </span><span class="m">0.4</span><span class="w"> </span><span class="m">9.0</span>
</pre></div>
</div>
<p>This uses the default geometric mixing. The equivalent input with pair
style <em>python</em> is:</p>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">units</span><span class="w"> </span><span class="n">real</span>
<span class="k">pair_style</span><span class="w"> </span><span class="n">python</span><span class="w"> </span><span class="m">10.0</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">py_pot.Harmonic</span><span class="w"> </span><span class="n">A</span><span class="w"> </span><span class="n">B</span>
</pre></div>
</div>
<p>Note that while for pair style <em>harmonic/cut</em> the cutoff is implicitly
set to the minimum of the harmonic potential, for pair style python a
global cutoff must be set and it must be equal or larger to the implicit
cutoff of the potential in python, which has to explicitly return zero
force and energy beyond the cutoff. Also, the mixed parameters have to
be explicitly provided. The corresponding python code is:</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="k">class</span><span class="w"> </span><span class="nc">Harmonic</span><span class="p">(</span><span class="n">LAMMPSPairPotential</span><span class="p">):</span>
<span class="k">def</span><span class="w"> </span><span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="nb">super</span><span class="p">(</span><span class="n">Harmonic</span><span class="p">,</span><span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="fm">__init__</span><span class="p">()</span>
<span class="bp">self</span><span class="o">.</span><span class="n">units</span> <span class="o">=</span> <span class="s1">&#39;real&#39;</span>
<span class="c1"># set coeffs: K, r0</span>
<span class="bp">self</span><span class="o">.</span><span class="n">coeff</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;A&#39;</span> <span class="p">:</span> <span class="p">{</span><span class="s1">&#39;A&#39;</span> <span class="p">:</span> <span class="p">(</span><span class="mf">0.2</span><span class="p">,</span><span class="mf">9.0</span><span class="p">),</span>
<span class="s1">&#39;B&#39;</span> <span class="p">:</span> <span class="p">(</span><span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="mf">0.2</span><span class="o">*</span><span class="mf">0.4</span><span class="p">),</span><span class="mf">9.0</span><span class="p">)},</span>
<span class="s1">&#39;B&#39;</span> <span class="p">:</span> <span class="p">{</span><span class="s1">&#39;A&#39;</span> <span class="p">:</span> <span class="p">(</span><span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="mf">0.2</span><span class="o">*</span><span class="mf">0.4</span><span class="p">),</span><span class="mf">9.0</span><span class="p">),</span>
<span class="s1">&#39;B&#39;</span> <span class="p">:</span> <span class="p">(</span><span class="mf">0.4</span><span class="p">,</span><span class="mf">9.0</span><span class="p">)}}</span>
<span class="k">def</span><span class="w"> </span><span class="nf">compute_force</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">rsq</span><span class="p">,</span><span class="n">itype</span><span class="p">,</span><span class="n">jtype</span><span class="p">):</span>
<span class="n">coeff</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">coeff</span><span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">itype</span><span class="p">]][</span><span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">jtype</span><span class="p">]]</span>
<span class="n">r</span> <span class="o">=</span> <span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">rsq</span><span class="p">)</span>
<span class="n">delta</span> <span class="o">=</span> <span class="n">coeff</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">-</span><span class="n">r</span>
<span class="k">if</span> <span class="p">(</span><span class="n">r</span> <span class="o">&lt;</span> <span class="n">coeff</span><span class="p">[</span><span class="mi">1</span><span class="p">]):</span>
<span class="k">return</span> <span class="mf">2.0</span><span class="o">*</span><span class="n">delta</span><span class="o">*</span><span class="n">coeff</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">/</span><span class="n">r</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="mf">0.0</span>
<span class="k">def</span><span class="w"> </span><span class="nf">compute_energy</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">rsq</span><span class="p">,</span><span class="n">itype</span><span class="p">,</span><span class="n">jtype</span><span class="p">):</span>
<span class="n">coeff</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">coeff</span><span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">itype</span><span class="p">]][</span><span class="bp">self</span><span class="o">.</span><span class="n">pmap</span><span class="p">[</span><span class="n">jtype</span><span class="p">]]</span>
<span class="n">r</span> <span class="o">=</span> <span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">rsq</span><span class="p">)</span>
<span class="n">delta</span> <span class="o">=</span> <span class="n">coeff</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">-</span><span class="n">r</span>
<span class="k">if</span> <span class="p">(</span><span class="n">r</span> <span class="o">&lt;</span> <span class="n">coeff</span><span class="p">[</span><span class="mi">1</span><span class="p">]):</span>
<span class="k">return</span> <span class="n">delta</span><span class="o">*</span><span class="n">delta</span><span class="o">*</span><span class="n">coeff</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="mf">0.0</span>
</pre></div>
</div>
<hr class="docutils" />
<div class="note admonition">
<p class="admonition-title">Performance Impact</p>
<p>The evaluation of scripted python code will slow down the computation
of pairwise interactions quite significantly. However, this performance
penalty can be worked around through using the python pair style not
for the actual simulation, but to generate tabulated potentials using
the <a class="reference internal" href="pair_write.html"><span class="doc">pair_write</span></a> command. This will also enable
GPU or multi-thread acceleration through the GPU, KOKKOS, or OPENMP
package versions of the <em>table</em> pair style. Please see below for a
LAMMPS input example demonstrating how to build a table file:</p>
</div>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_style</span><span class="w"> </span><span class="n">python</span><span class="w"> </span><span class="m">2.5</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">py_pot.LJCutMelt</span><span class="w"> </span><span class="n">lj</span>
<span class="k">shell</span><span class="w"> </span><span class="n">rm</span><span class="w"> </span><span class="o">-</span><span class="n">f</span><span class="w"> </span><span class="n">lj.table</span>
<span class="k">pair_write</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">2000</span><span class="w"> </span><span class="n">rsq</span><span class="w"> </span><span class="m">0.01</span><span class="w"> </span><span class="m">2.5</span><span class="w"> </span><span class="n">lj.table</span><span class="w"> </span><span class="n">lj</span>
</pre></div>
</div>
<p>Note that it is strongly recommended to try to <strong>delete</strong> the potential
table file before generating it. Since the <em>pair_write</em> command will
always <strong>append</strong> to a table file, while pair style table will use the
<strong>first match</strong>. Thus when changing the potential function in the python
class, the table pair style will still read the old variant unless the
table file is first deleted.</p>
<p>After switching the pair style to <em>table</em>, the potential tables need
to be assigned to the LAMMPS atom types like this:</p>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_style</span><span class="w"> </span><span class="n">table</span><span class="w"> </span><span class="n">linear</span><span class="w"> </span><span class="m">2000</span>
<span class="k">pair_coeff</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">lj.table</span><span class="w"> </span><span class="n">lj</span>
</pre></div>
</div>
<p>This can also be done for more complex systems. Please see the
<em>examples/python</em> folders for a few more examples.</p>
</section>
<hr class="docutils" />
<section id="mixing-shift-table-tail-correction-restart-rrespa-info">
<h2>Mixing, shift, table, tail correction, restart, rRESPA info<a class="headerlink" href="#mixing-shift-table-tail-correction-restart-rrespa-info" title="Link to this heading"></a></h2>
<p>Mixing of potential parameters has to be handled inside the provided
python module. The python pair style simply assumes that force and
energy computation can be correctly performed for all pairs of atom
types as they are mapped to the atom type labels inside the python
potential class.</p>
<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
shift, table, and tail options.</p>
<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, since it is stored in potential files. Thus, you
need to re-specify the pair_style and pair_coeff commands in an input
script that reads a restart file.</p>
<p>This pair style can only be used via the <em>pair</em> keyword of the
<a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. It does not support the
<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
</section>
<hr class="docutils" />
<section id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
<p>This pair style is part of the PYTHON package. It is only enabled if
LAMMPS was built with that package. See the <a class="reference internal" href="Build_package.html"><span class="doc">Build package</span></a> page for more info.</p>
</section>
<section id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a>, <a class="reference internal" href="pair_write.html"><span class="doc">pair_write</span></a>,
<a class="reference internal" href="pair_table.html"><span class="doc">pair style table</span></a></p>
</section>
<section id="default">
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
<p>none</p>
</section>
</section>
</div>
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