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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7258 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-12-01 15:35:32 +00:00
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commit 596bff6b87
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@ -436,11 +436,11 @@ potentials. Click on the style itself for a full description:
package</A>. package</A>.
</P> </P>
<DIV ALIGN=center><TABLE BORDER=1 > <DIV ALIGN=center><TABLE BORDER=1 >
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<TR ALIGN="center"><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/sf</A></TD><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_edip.html">edip</A></TD></TR> <TR ALIGN="center"><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/sf</A></TD><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_edip.html">edip</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A></TD></TR> <TR ALIGN="center"><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_gauss.html">gauss/cut</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "pair_taitwater.html">sph/taitwater</A></TD><TD ><A HREF = "pair_taitwater_morris.html">sph/taitwater/morris</A> <TR ALIGN="center"><TD ><A HREF = "pair_rhosum.html">sph/rhosum</A></TD><TD ><A HREF = "pair_taitwater.html">sph/taitwater</A></TD><TD ><A HREF = "pair_taitwater_morris.html">sph/taitwater/morris</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/table</A>
</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
<P>These are accelerated pair styles, which can be used if LAMMPS is <P>These are accelerated pair styles, which can be used if LAMMPS is
@ -451,31 +451,32 @@ package</A>.
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</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
@ -500,6 +501,16 @@ package</A>.
<TR ALIGN="center"><TD ><A HREF = "bond_harmonic_shift.html">harmonic/shift</A></TD><TD ><A HREF = "bond_harmonic_shift_cut.html">harmonic/shift/cut</A> <TR ALIGN="center"><TD ><A HREF = "bond_harmonic_shift.html">harmonic/shift</A></TD><TD ><A HREF = "bond_harmonic_shift_cut.html">harmonic/shift/cut</A>
</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
<P>These are accelerated bond styles, which can be used if LAMMPS is
built with the <A HREF = "Section_accelerate.html">appropriate accelerated
package</A>.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_class2.html">class2/omp</A></TD><TD WIDTH="100"><A HREF = "bond_fene.html">fene/omp</A></TD><TD WIDTH="100"><A HREF = "bond_fene_expand.html">fene/expand/omp</A></TD><TD WIDTH="100"><A HREF = "bond_harmonic.html">harmonic/omp</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_harmonic_shift.html">harmonic/shift/omp</A></TD><TD WIDTH="100"><A HREF = "bond_harmonic_shift_cut.html">harmonic/shift/cut/omp</A></TD><TD WIDTH="100"><A HREF = "bond_morse.html">morse/omp</A></TD><TD WIDTH="100"><A HREF = "bond_nonlinear.html">nonlinear/omp</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_quartic.html">quartic/omp</A></TD><TD WIDTH="100"><A HREF = "bond_table.html">table/omp</A>
</TD></TR></TABLE></DIV>
<HR> <HR>
<H4>Angle_style potentials <H4>Angle_style potentials
@ -518,7 +529,17 @@ angle potentials. Click on the style itself for a full description:
package</A>. package</A>.
</P> </P>
<DIV ALIGN=center><TABLE BORDER=1 > <DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "angle_cmm.html">cg/cmm</A></TD><TD ><A HREF = "angle_cosine_shift.html">cosine/shift</A></TD><TD ><A HREF = "angle_cosine_shift_exp.html">cosine/shift/exp</A> <TR ALIGN="center"><TD ><A HREF = "angle_sdk.html">sdk</A></TD><TD ><A HREF = "angle_cosine_shift.html">cosine/shift</A></TD><TD ><A HREF = "angle_cosine_shift_exp.html">cosine/shift/exp</A>
</TD></TR></TABLE></DIV>
<P>These are accelerated angle styles, which can be used if LAMMPS is
built with the <A HREF = "Section_accelerate.html">appropriate accelerated
package</A>.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_charmm.html">charmm/omp</A></TD><TD WIDTH="100"><A HREF = "angle_class2.html">class2/omp</A></TD><TD WIDTH="100"><A HREF = "angle_cosine.html">cosine/omp</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_delta.html">cosine/delta/omp</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_cosine_periodic.html">cosine/periodic/omp</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_shift.html">cosine/shift/omp</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_shift_exp.html">cosine/shift/exp/omp</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_squared.html">cosine/squared/omp</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_harmonic.html">harmonic/omp</A></TD><TD WIDTH="100"><A HREF = "angle_table.html">table/omp</A>
</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
<HR> <HR>
@ -564,6 +585,14 @@ description:
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "improper_umbrella.html">umbrella</A> <TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "improper_umbrella.html">umbrella</A>
</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
<P>These are accelerated improper styles, which can be used if LAMMPS is
built with the <A HREF = "Section_accelerate.html">appropriate accelerated
package</A>.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_class2.html">class2/omp</A></TD><TD WIDTH="100"><A HREF = "improper_cvff.html">cvff/omp</A></TD><TD WIDTH="100"><A HREF = "improper_harmonic.html">harmonic/omp</A></TD><TD WIDTH="100"><A HREF = "improper_umbrella.html">umbrella/omp</A>
</TD></TR></TABLE></DIV>
<HR> <HR>
<H4>Kspace solvers <H4>Kspace solvers
@ -588,7 +617,8 @@ built with the <A HREF = "Section_accelerate.html">appropriate accelerated
package</A>. package</A>.
</P> </P>
<DIV ALIGN=center><TABLE BORDER=1 > <DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">pppm/cuda</A></TD><TD ><A HREF = "kspace_style.html">pppm/gpu</A> <TR ALIGN="center"><TD ><A HREF = "kspace_style.html">ewald/omp</A></TD><TD ><A HREF = "kspace_style.html">pppm/cuda</A></TD><TD ><A HREF = "kspace_style.html">pppm/gpu</A></TD><TD ><A HREF = "kspace_style.html">pppm/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">pppm/proxy</A>
</TD></TR></TABLE></DIV> </TD></TR></TABLE></DIV>
</HTML> </HTML>

75
doc/Section_commands.txt
View File

@ -686,13 +686,14 @@ package"_Section_start.html#start_3.
"awpmd/cut"_pair_awpmd.html, "awpmd/cut"_pair_awpmd.html,
"buck/coul"_pair_buck_coul.html, "buck/coul"_pair_buck_coul.html,
"cg/cmm"_pair_cmm.html, "coul/diel"_pair_coul_diel.html,
"cg/cmm/coul/cut"_pair_cmm.html, "lj/sdk"_pair_sdk.html,
"cg/cmm/coul/long"_pair_cmm.html, "lj/sdk/coul/long"_pair_sdk.html,
"dipole/sf"_pair_dipole.html, "dipole/sf"_pair_dipole.html,
"eam/cd"_pair_eam.html, "eam/cd"_pair_eam.html,
"edip"_pair_edip.html, "edip"_pair_edip.html,
"eff/cut"_pair_eff.html, "eff/cut"_pair_eff.html,
"gauss/cut"_pair_gauss.html,
"lj/coul"_pair_lj_coul.html, "lj/coul"_pair_lj_coul.html,
"lj/sf"_pair_lj_sf.html, "lj/sf"_pair_lj_sf.html,
"reax/c"_pair_reax_c.html, "reax/c"_pair_reax_c.html,
@ -701,7 +702,8 @@ package"_Section_start.html#start_3.
"sph/lj"_pair_lj.html, "sph/lj"_pair_lj.html,
"sph/rhosum"_pair_rhosum.html, "sph/rhosum"_pair_rhosum.html,
"sph/taitwater"_pair_taitwater.html, "sph/taitwater"_pair_taitwater.html,
"sph/taitwater/morris"_pair_taitwater_morris.html :tb(c=4,ea=c) "sph/taitwater/morris"_pair_taitwater_morris.html,
"tersoff/table"_pair_tersoff.html :tb(c=4,ea=c)
These are accelerated pair styles, which can be used if LAMMPS is These are accelerated pair styles, which can be used if LAMMPS is
built with the "appropriate accelerated built with the "appropriate accelerated
@ -719,12 +721,10 @@ package"_Section_accelerate.html.
"buck/coul/omp"_pair_buck_coul.html, "buck/coul/omp"_pair_buck_coul.html,
"buck/cuda"_pair_buck.html, "buck/cuda"_pair_buck.html,
"buck/omp"_pair_buck.html, "buck/omp"_pair_buck.html,
"cg/cmm/coul/cut/cuda"_pair_cmm.html, "lj/sdk/gpu"_pair_sdk.html,
"cg/cmm/coul/debye/cuda"_pair_cmm.html, "lj/sdk/omp"_pair_sdk.html,
"cg/cmm/coul/long/cuda"_pair_cmm.html, "lj/sdk/coul/long/gpu"_pair_sdk.html,
"cg/cmm/coul/long/gpu"_pair_cmm.html, "lj/sdk/coul/long/omp"_pair_sdk.html,
"cg/cmm/cuda"_pair_cmm.html,
"cg/cmm/gpu"_pair_cmm.html,
"colloid/omp"_pair_colloid.html, "colloid/omp"_pair_colloid.html,
"comb/omp"_pair_comb.html, "comb/omp"_pair_comb.html,
"coul/cut/omp"_pair_coul.html, "coul/cut/omp"_pair_coul.html,
@ -756,6 +756,7 @@ package"_Section_accelerate.html.
"gran/hooke/omp"_pair_gran.html, "gran/hooke/omp"_pair_gran.html,
"hbond/dreiding/lj/omp"_pair_hbond_dreiding.html, "hbond/dreiding/lj/omp"_pair_hbond_dreiding.html,
"hbond/dreiding/morse/omp"_pair_hbond_dreiding.html, "hbond/dreiding/morse/omp"_pair_hbond_dreiding.html,
"line/lj/omp"_pair_line_lj.html,
"lj/charmm/coul/charmm/cuda"_pair_charmm.html, "lj/charmm/coul/charmm/cuda"_pair_charmm.html,
"lj/charmm/coul/charmm/omp"_pair_charmm.html, "lj/charmm/coul/charmm/omp"_pair_charmm.html,
"lj/charmm/coul/charmm/implicit/cuda"_pair_charmm.html, "lj/charmm/coul/charmm/implicit/cuda"_pair_charmm.html,
@ -764,6 +765,7 @@ package"_Section_accelerate.html.
"lj/charmm/coul/long/gpu"_pair_charmm.html, "lj/charmm/coul/long/gpu"_pair_charmm.html,
"lj/charmm/coul/long/omp"_pair_charmm.html, "lj/charmm/coul/long/omp"_pair_charmm.html,
"lj/charmm/coul/long/opt"_pair_charmm.html, "lj/charmm/coul/long/opt"_pair_charmm.html,
"lj/charmm/coul/pppm/omp"_pair_charmm.html,
"lj/class2/coul/cut/cuda"_pair_class2.html, "lj/class2/coul/cut/cuda"_pair_class2.html,
"lj/class2/coul/cut/omp"_pair_class2.html, "lj/class2/coul/cut/omp"_pair_class2.html,
"lj/class2/coul/long/cuda"_pair_class2.html, "lj/class2/coul/long/cuda"_pair_class2.html,
@ -784,6 +786,8 @@ package"_Section_accelerate.html.
"lj/cut/coul/long/opt"_pair_lj.html, "lj/cut/coul/long/opt"_pair_lj.html,
"lj/cut/coul/long/tip4p/omp"_pair_lj.html, "lj/cut/coul/long/tip4p/omp"_pair_lj.html,
"lj/cut/coul/long/tip4p/opt"_pair_lj.html, "lj/cut/coul/long/tip4p/opt"_pair_lj.html,
"lj/cut/coul/pppm/omp"_pair_lj.html,
"lj/cut/coul/pppm/tip4p/omp"_pair_lj.html,
"lj/cut/cuda"_pair_lj.html, "lj/cut/cuda"_pair_lj.html,
"lj/cut/experimental/cuda"_pair_lj.html, "lj/cut/experimental/cuda"_pair_lj.html,
"lj/cut/gpu"_pair_lj.html, "lj/cut/gpu"_pair_lj.html,
@ -802,7 +806,6 @@ package"_Section_accelerate.html.
"lj96/cut/cuda"_pair_lj96.html, "lj96/cut/cuda"_pair_lj96.html,
"lj96/cut/gpu"_pair_lj96.html, "lj96/cut/gpu"_pair_lj96.html,
"lj96/cut/omp"_pair_lj96.html, "lj96/cut/omp"_pair_lj96.html,
"lubricate/omp"_pair_lubricate.html,
"morse/cuda"_pair_morse.html, "morse/cuda"_pair_morse.html,
"morse/gpu"_pair_morse.html, "morse/gpu"_pair_morse.html,
"morse/omp"_pair_morse.html, "morse/omp"_pair_morse.html,
@ -810,7 +813,7 @@ package"_Section_accelerate.html.
"peri/lps/omp"_pair_peri.html, "peri/lps/omp"_pair_peri.html,
"peri/pmb/omp"_pair_peri.html, "peri/pmb/omp"_pair_peri.html,
"rebo/omp"_pair_airebo.html, "rebo/omp"_pair_airebo.html,
"resquared/gpu"_pair_resquared.html "resquared/gpu"_pair_resquared.html,
"resquared/omp"_pair_resquared.html, "resquared/omp"_pair_resquared.html,
"soft/omp"_pair_soft.html, "soft/omp"_pair_soft.html,
"sw/cuda"_pair_sw.html, "sw/cuda"_pair_sw.html,
@ -818,7 +821,9 @@ package"_Section_accelerate.html.
"table/omp"_pair_table.html, "table/omp"_pair_table.html,
"tersoff/cuda"_pair_tersoff.html, "tersoff/cuda"_pair_tersoff.html,
"tersoff/omp"_pair_tersoff.html, "tersoff/omp"_pair_tersoff.html,
"tersoff/table/omp"_pair_tersoff.html,
"tersoff/zbl/omp"_pair_tersoff_zbl.html, "tersoff/zbl/omp"_pair_tersoff_zbl.html,
"tri/lj/omp"_pair_tri_lj.html,
"yukawa/omp"_pair_yukawa.html, "yukawa/omp"_pair_yukawa.html,
"yukawa/colloid/omp"_pair_yukawa_colloid.html :tb(c=4,ea=c) "yukawa/colloid/omp"_pair_yukawa_colloid.html :tb(c=4,ea=c)
@ -847,6 +852,21 @@ package"_Section_start.html#start_3.
"harmonic/shift"_bond_harmonic_shift.html, "harmonic/shift"_bond_harmonic_shift.html,
"harmonic/shift/cut"_bond_harmonic_shift_cut.html :tb(c=4,ea=c) "harmonic/shift/cut"_bond_harmonic_shift_cut.html :tb(c=4,ea=c)
These are accelerated bond styles, which can be used if LAMMPS is
built with the "appropriate accelerated
package"_Section_accelerate.html.
"class2/omp"_bond_class2.html,
"fene/omp"_bond_fene.html,
"fene/expand/omp"_bond_fene_expand.html,
"harmonic/omp"_bond_harmonic.html,
"harmonic/shift/omp"_bond_harmonic_shift.html,
"harmonic/shift/cut/omp"_bond_harmonic_shift_cut.html,
"morse/omp"_bond_morse.html,
"nonlinear/omp"_bond_nonlinear.html,
"quartic/omp"_bond_quartic.html,
"table/omp"_bond_table.html :tb(c=4,ea=c,w=100)
:line :line
Angle_style potentials :h4 Angle_style potentials :h4
@ -869,10 +889,25 @@ These are angle styles contributed by users, which can be used if
"LAMMPS is built with the appropriate "LAMMPS is built with the appropriate
package"_Section_start.html#start_3. package"_Section_start.html#start_3.
"cg/cmm"_angle_cmm.html, "sdk"_angle_sdk.html,
"cosine/shift"_angle_cosine_shift.html, "cosine/shift"_angle_cosine_shift.html,
"cosine/shift/exp"_angle_cosine_shift_exp.html :tb(c=4,ea=c) "cosine/shift/exp"_angle_cosine_shift_exp.html :tb(c=4,ea=c)
These are accelerated angle styles, which can be used if LAMMPS is
built with the "appropriate accelerated
package"_Section_accelerate.html.
"charmm/omp"_angle_charmm.html,
"class2/omp"_angle_class2.html,
"cosine/omp"_angle_cosine.html,
"cosine/delta/omp"_angle_cosine_delta.html,
"cosine/periodic/omp"_angle_cosine_periodic.html,
"cosine/shift/omp"_angle_cosine_shift.html,
"cosine/shift/exp/omp"_angle_cosine_shift_exp.html,
"cosine/squared/omp"_angle_cosine_squared.html,
"harmonic/omp"_angle_harmonic.html,
"table/omp"_angle_table.html :tb(c=4,ea=c,w=100)
:line :line
Dihedral_style potentials :h4 Dihedral_style potentials :h4
@ -923,6 +958,15 @@ description:
"harmonic"_improper_harmonic.html, "harmonic"_improper_harmonic.html,
"umbrella"_improper_umbrella.html :tb(c=4,ea=c,w=100) "umbrella"_improper_umbrella.html :tb(c=4,ea=c,w=100)
These are accelerated improper styles, which can be used if LAMMPS is
built with the "appropriate accelerated
package"_Section_accelerate.html.
"class2/omp"_improper_class2.html,
"cvff/omp"_improper_cvff.html,
"harmonic/omp"_improper_harmonic.html,
"umbrella/omp"_improper_umbrella.html :tb(c=4,ea=c,w=100)
:line :line
Kspace solvers :h4 Kspace solvers :h4
@ -945,5 +989,8 @@ These are accelerated Kspace solvers, which can be used if LAMMPS is
built with the "appropriate accelerated built with the "appropriate accelerated
package"_Section_accelerate.html. package"_Section_accelerate.html.
"ewald/omp"_kspace_style.html,
"pppm/cuda"_kspace_style.html, "pppm/cuda"_kspace_style.html,
"pppm/gpu"_kspace_style.html :tb(c=4,ea=c) "pppm/gpu"_kspace_style.html,
"pppm/omp"_kspace_style.html,
"pppm/proxy"_kspace_style.html :tb(c=4,ea=c)

25
doc/Section_packages.html
View File

@ -97,7 +97,7 @@ E.g. "peptide" refers to the examples/peptide directory.
<TR ALIGN="center"><TD >USER-MISC</TD><TD > single-file contributions</TD><TD > USER-MISC/README</TD><TD > -</TD><TD > -</TD><TD > -</TD><TD > -</TD></TR> <TR ALIGN="center"><TD >USER-MISC</TD><TD > single-file contributions</TD><TD > USER-MISC/README</TD><TD > -</TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
<TR ALIGN="center"><TD >USER-ATC</TD><TD > atom-to-continuum coupling</TD><TD > Jones & Templeton & Zimmerman (2)</TD><TD > <A HREF = "fix_atc.html">fix atc</A></TD><TD > USER/atc</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#atc">atc</A></TD><TD > lib/atc</TD></TR> <TR ALIGN="center"><TD >USER-ATC</TD><TD > atom-to-continuum coupling</TD><TD > Jones & Templeton & Zimmerman (2)</TD><TD > <A HREF = "fix_atc.html">fix atc</A></TD><TD > USER/atc</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#atc">atc</A></TD><TD > lib/atc</TD></TR>
<TR ALIGN="center"><TD >USER-AWPMD</TD><TD > wave-packet MD</TD><TD > Ilya Valuev (JIHT)</TD><TD > <A HREF = "pair_awpmd.html">pair_style awpmd/cut</A></TD><TD > USER/awpmd</TD><TD > -</TD><TD > lib/awpmd</TD></TR> <TR ALIGN="center"><TD >USER-AWPMD</TD><TD > wave-packet MD</TD><TD > Ilya Valuev (JIHT)</TD><TD > <A HREF = "pair_awpmd.html">pair_style awpmd/cut</A></TD><TD > USER/awpmd</TD><TD > -</TD><TD > lib/awpmd</TD></TR>
<TR ALIGN="center"><TD >USER-CG-CMM</TD><TD > coarse-graining model</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "pair_cmm.html">pair_style cg/cmm</A></TD><TD > USER/cg-cmm</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#cg">cg</A></TD><TD > -</TD></TR> <TR ALIGN="center"><TD >USER-CG-CMM</TD><TD > coarse-graining model</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "pair_sdk.html">pair_style lj/sdk</A></TD><TD > USER/cg-cmm</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#cg">cg</A></TD><TD > -</TD></TR>
<TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "Section_accelerate.html#acc_4">accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR> <TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "Section_accelerate.html#acc_4">accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR>
<TR ALIGN="center"><TD >USER-EFF</TD><TD > electron force field</TD><TD > Andres Jaramillo-Botero (Caltech)</TD><TD > <A HREF = "pair_eff.html">pair_style eff/cut</A></TD><TD > USER/eff</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#eff">eff</A></TD><TD > -</TD></TR> <TR ALIGN="center"><TD >USER-EFF</TD><TD > electron force field</TD><TD > Andres Jaramillo-Botero (Caltech)</TD><TD > <A HREF = "pair_eff.html">pair_style eff/cut</A></TD><TD > USER/eff</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#eff">eff</A></TD><TD > -</TD></TR>
<TR ALIGN="center"><TD >USER-EWALDN</TD><TD > Ewald for 1/R^n</TD><TD > Pieter in' t Veld (BASF)</TD><TD > <A HREF = "kspace_style.html">kspace_style</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR> <TR ALIGN="center"><TD >USER-EWALDN</TD><TD > Ewald for 1/R^n</TD><TD > Pieter in' t Veld (BASF)</TD><TD > <A HREF = "kspace_style.html">kspace_style</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
@ -220,8 +220,8 @@ script:
</UL> </UL>
<P>These styles allow coarse grained MD simulations with the <P>These styles allow coarse grained MD simulations with the
parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007) parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007)
(SDK), with extensions to simulate ionic liquids, electrolytes, (SDK), with extensions to simulate ionic liquids, electrolytes, lipids
lipids and charged amino acids. and charged amino acids.
</P> </P>
<P>See the doc pages for these commands for details. <P>See the doc pages for these commands for details.
</P> </P>
@ -229,15 +229,16 @@ lipids and charged amino acids.
examples/USER/cg-cmm. examples/USER/cg-cmm.
</P> </P>
<P>This is the second generation implementation reducing the the clutter <P>This is the second generation implementation reducing the the clutter
of the previous version. For many systems with long range of the previous version. For many systems with electrostatics, it will
electrostatics, it will be faster to use pair_style hybrid/overlay be faster to use pair_style hybrid/overlay with lj/sdk and coul/long
with lj/sdk and coul/long instead of the combined lj/sdk/coul/long instead of the combined lj/sdk/coul/long style. since the number of
style, since the number of charged atom types is usually small. To charged atom types is usually small. For any other coulomb
exploit this property, the use of the kspace_style pppm/cg is interactions this is now required. To exploit this property, the use
recommended over regular pppm. For all new styles, input file backward of the kspace_style pppm/cg is recommended over regular pppm. For all
compatibility is provided. The old implementation is still available new styles, input file backward compatibility is provided. The old
through appending the /old suffix. These will be discontinued and implementation is still available through appending the /old
removed after the new implementation has been fully validated. suffix. These will be discontinued and removed after the new
implementation has been fully validated.
</P> </P>
<P>The current version of this package should be considered beta <P>The current version of this package should be considered beta
quality. The CG potentials work correctly for "normal" situations, but quality. The CG potentials work correctly for "normal" situations, but

25
doc/Section_packages.txt
View File

@ -89,7 +89,7 @@ Package, Description, Author(s), Doc page, Example, Pic/movie, Library
USER-MISC, single-file contributions, USER-MISC/README, -, -, -, - USER-MISC, single-file contributions, USER-MISC/README, -, -, -, -
USER-ATC, atom-to-continuum coupling, Jones & Templeton & Zimmerman (2), "fix atc"_fix_atc.html, USER/atc, "atc"_atc, lib/atc USER-ATC, atom-to-continuum coupling, Jones & Templeton & Zimmerman (2), "fix atc"_fix_atc.html, USER/atc, "atc"_atc, lib/atc
USER-AWPMD, wave-packet MD, Ilya Valuev (JIHT), "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, -, lib/awpmd USER-AWPMD, wave-packet MD, Ilya Valuev (JIHT), "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, -, lib/awpmd
USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style cg/cmm"_pair_cmm.html, USER/cg-cmm, "cg"_cg, - USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style lj/sdk"_pair_sdk.html, USER/cg-cmm, "cg"_cg, -
USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "accelerate"_Section_accelerate.html#acc_4, USER/cuda, -, lib/cuda USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "accelerate"_Section_accelerate.html#acc_4, USER/cuda, -, lib/cuda
USER-EFF, electron force field, Andres Jaramillo-Botero (Caltech), "pair_style eff/cut"_pair_eff.html, USER/eff, "eff"_eff, - USER-EFF, electron force field, Andres Jaramillo-Botero (Caltech), "pair_style eff/cut"_pair_eff.html, USER/eff, "eff"_eff, -
USER-EWALDN, Ewald for 1/R^n, Pieter in' t Veld (BASF), "kspace_style"_kspace_style.html, -, -, - USER-EWALDN, Ewald for 1/R^n, Pieter in' t Veld (BASF), "kspace_style"_kspace_style.html, -, -, -
@ -208,8 +208,8 @@ angle_style sdk :ul
These styles allow coarse grained MD simulations with the These styles allow coarse grained MD simulations with the
parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007) parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007)
(SDK), with extensions to simulate ionic liquids, electrolytes, (SDK), with extensions to simulate ionic liquids, electrolytes, lipids
lipids and charged amino acids. and charged amino acids.
See the doc pages for these commands for details. See the doc pages for these commands for details.
@ -217,15 +217,16 @@ There are example scripts for using this package in
examples/USER/cg-cmm. examples/USER/cg-cmm.
This is the second generation implementation reducing the the clutter This is the second generation implementation reducing the the clutter
of the previous version. For many systems with long range of the previous version. For many systems with electrostatics, it will
electrostatics, it will be faster to use pair_style hybrid/overlay be faster to use pair_style hybrid/overlay with lj/sdk and coul/long
with lj/sdk and coul/long instead of the combined lj/sdk/coul/long instead of the combined lj/sdk/coul/long style. since the number of
style, since the number of charged atom types is usually small. To charged atom types is usually small. For any other coulomb
exploit this property, the use of the kspace_style pppm/cg is interactions this is now required. To exploit this property, the use
recommended over regular pppm. For all new styles, input file backward of the kspace_style pppm/cg is recommended over regular pppm. For all
compatibility is provided. The old implementation is still available new styles, input file backward compatibility is provided. The old
through appending the /old suffix. These will be discontinued and implementation is still available through appending the /old
removed after the new implementation has been fully validated. suffix. These will be discontinued and removed after the new
implementation has been fully validated.
The current version of this package should be considered beta The current version of this package should be considered beta
quality. The CG potentials work correctly for "normal" situations, but quality. The CG potentials work correctly for "normal" situations, but

9
doc/Section_start.html
View File

@ -186,6 +186,7 @@ within the LAMMPS code. The options that are currently recogized are:
</P> </P>
<UL><LI>-DLAMMPS_GZIP <UL><LI>-DLAMMPS_GZIP
<LI>-DLAMMPS_JPEG <LI>-DLAMMPS_JPEG
<LI>-DLAMMPS_MEMALIGN
<LI>-DLAMMPS_XDR <LI>-DLAMMPS_XDR
<LI>-DLAMMPS_SMALLBIG <LI>-DLAMMPS_SMALLBIG
<LI>-DLAMMPS_BIGBIG <LI>-DLAMMPS_BIGBIG
@ -204,6 +205,14 @@ able to write out JPEG image files. If not, it will only be able to
write out text-based PPM image files. For JPEG files, you must also write out text-based PPM image files. For JPEG files, you must also
link LAMMPS with a JPEG library, as described below. link LAMMPS with a JPEG library, as described below.
</P> </P>
<P>Using -DLAMMPS_MEMALIGN=<bytes> enables the use of the
posix_memalign() call instead of malloc() when large chunks or memory
are allocated by LAMMPS. This can help to make more efficient use of
vector instructions of modern CPUS, since dynamically allocated memory
has to be aligned on larger than default byte boundaries (e.g. 16
bytes instead of 8 bytes on x86 type platforms) for optimal
performance.
</P>
<P>If you use -DLAMMPS_XDR, the build will include XDR compatibility <P>If you use -DLAMMPS_XDR, the build will include XDR compatibility
files for doing particle dumps in XTC format. This is only necessary files for doing particle dumps in XTC format. This is only necessary
if your platform does have its own XDR files available. See the if your platform does have its own XDR files available. See the

9
doc/Section_start.txt
View File

@ -181,6 +181,7 @@ within the LAMMPS code. The options that are currently recogized are:
-DLAMMPS_GZIP -DLAMMPS_GZIP
-DLAMMPS_JPEG -DLAMMPS_JPEG
-DLAMMPS_MEMALIGN
-DLAMMPS_XDR -DLAMMPS_XDR
-DLAMMPS_SMALLBIG -DLAMMPS_SMALLBIG
-DLAMMPS_BIGBIG -DLAMMPS_BIGBIG
@ -199,6 +200,14 @@ able to write out JPEG image files. If not, it will only be able to
write out text-based PPM image files. For JPEG files, you must also write out text-based PPM image files. For JPEG files, you must also
link LAMMPS with a JPEG library, as described below. link LAMMPS with a JPEG library, as described below.
Using -DLAMMPS_MEMALIGN=<bytes> enables the use of the
posix_memalign() call instead of malloc() when large chunks or memory
are allocated by LAMMPS. This can help to make more efficient use of
vector instructions of modern CPUS, since dynamically allocated memory
has to be aligned on larger than default byte boundaries (e.g. 16
bytes instead of 8 bytes on x86 type platforms) for optimal
performance.
If you use -DLAMMPS_XDR, the build will include XDR compatibility If you use -DLAMMPS_XDR, the build will include XDR compatibility
files for doing particle dumps in XTC format. This is only necessary files for doing particle dumps in XTC format. This is only necessary
if your platform does have its own XDR files available. See the if your platform does have its own XDR files available. See the

26
doc/angle_charmm.html
View File

@ -11,6 +11,8 @@
<H3>angle_style charmm command <H3>angle_style charmm command
</H3> </H3>
<H3>angle_style charmm/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style charmm <PRE>angle_style charmm
@ -46,6 +48,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<P>Theta0 is specified in degrees, but LAMMPS converts it to radians <P>Theta0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2. internally; hence the units of K are in energy/radian^2.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_charmm.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style charmm command :h3 angle_style charmm command :h3
angle_style charmm/omp command :h3
[Syntax:] [Syntax:]
@ -43,6 +44,30 @@ r_ub (distance) :ul
Theta0 is specified in degrees, but LAMMPS converts it to radians Theta0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2. internally; hence the units of K are in energy/radian^2.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/angle_class2.html
View File

@ -11,6 +11,8 @@
<H3>angle_style class2 command <H3>angle_style class2 command
</H3> </H3>
<H3>angle_style class2/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style class2 <PRE>angle_style class2
@ -78,6 +80,30 @@ the angle type.
<P>The theta0 value in the Eba formula is not specified, since it is the <P>The theta0 value in the Eba formula is not specified, since it is the
same value from the Ea formula. same value from the Ea formula.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the CLASS2 <P>This angle style can only be used if LAMMPS was built with the CLASS2

25
doc/angle_class2.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style class2 command :h3 angle_style class2 command :h3
angle_style class2/omp command :h3
[Syntax:] [Syntax:]
@ -75,6 +76,30 @@ r2 (distance) :ul
The theta0 value in the Eba formula is not specified, since it is the The theta0 value in the Eba formula is not specified, since it is the
same value from the Ea formula. same value from the Ea formula.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the CLASS2 This angle style can only be used if LAMMPS was built with the CLASS2

26
doc/angle_cosine.html
View File

@ -11,6 +11,8 @@
<H3>angle_style cosine command <H3>angle_style cosine command
</H3> </H3>
<H3>angle_style cosine/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style cosine <PRE>angle_style cosine
@ -35,6 +37,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
</P> </P>
<UL><LI>K (energy) <UL><LI>K (energy)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_cosine.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style cosine command :h3 angle_style cosine command :h3
angle_style cosine/omp command :h3
[Syntax:] [Syntax:]
@ -32,6 +33,30 @@ or "read_restart"_read_restart.html commands:
K (energy) :ul K (energy) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/angle_cosine_delta.html
View File

@ -11,6 +11,8 @@
<H3>angle_style cosine/delta command <H3>angle_style cosine/delta command
</H3> </H3>
<H3>angle_style cosine/delta/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style cosine/delta <PRE>angle_style cosine/delta
@ -40,6 +42,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<P>Theta0 is specified in degrees, but LAMMPS converts it to radians <P>Theta0 is specified in degrees, but LAMMPS converts it to radians
internally. internally.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_cosine_delta.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style cosine/delta command :h3 angle_style cosine/delta command :h3
angle_style cosine/delta/omp command :h3
[Syntax:] [Syntax:]
@ -37,6 +38,30 @@ theta0 (degrees) :ul
Theta0 is specified in degrees, but LAMMPS converts it to radians Theta0 is specified in degrees, but LAMMPS converts it to radians
internally. internally.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/angle_cosine_periodic.html
View File

@ -11,6 +11,8 @@
<H3>angle_style cosine/periodic command <H3>angle_style cosine/periodic command
</H3> </H3>
<H3>angle_style cosine/periodic/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style cosine/periodic <PRE>angle_style cosine/periodic
@ -48,6 +50,30 @@ constant K = C / n^2. When B = 1, it leads to a minimum for the
linear geometry. When B = -1, it leads to a maximum for the linear linear geometry. When B = -1, it leads to a maximum for the linear
geometry. geometry.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_cosine_periodic.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style cosine/periodic command :h3 angle_style cosine/periodic command :h3
angle_style cosine/periodic/omp command :h3
[Syntax:] [Syntax:]
@ -45,6 +46,30 @@ constant K = C / n^2. When B = 1, it leads to a minimum for the
linear geometry. When B = -1, it leads to a maximum for the linear linear geometry. When B = -1, it leads to a maximum for the linear
geometry. geometry.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/angle_cosine_shift.html
View File

@ -11,6 +11,8 @@
<H3>angle_style cosine/shift command <H3>angle_style cosine/shift command
</H3> </H3>
<H3>angle_style cosine/shift/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style cosine/shift <PRE>angle_style cosine/shift
@ -38,6 +40,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<UL><LI>umin (energy) <UL><LI>umin (energy)
<LI>theta (angle) <LI>theta (angle)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_cosine_shift.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style cosine/shift command :h3 angle_style cosine/shift command :h3
angle_style cosine/shift/omp command :h3
[Syntax:] [Syntax:]
@ -35,6 +36,30 @@ or "read_restart"_read_restart.html commands:
umin (energy) umin (energy)
theta (angle) :ul theta (angle) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/angle_cosine_shift_exp.html
View File

@ -11,6 +11,8 @@
<H3>angle_style cosine/shift/exp command <H3>angle_style cosine/shift/exp command
</H3> </H3>
<H3>angle_style cosine/shift/exp/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style cosine/shift/exp <PRE>angle_style cosine/shift/exp
@ -50,6 +52,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<LI>theta (angle) <LI>theta (angle)
<LI>A (real number) <LI>A (real number)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_cosine_shift_exp.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style cosine/shift/exp command :h3 angle_style cosine/shift/exp command :h3
angle_style cosine/shift/exp/omp command :h3
[Syntax:] [Syntax:]
@ -47,6 +48,30 @@ umin (energy)
theta (angle) theta (angle)
A (real number) :ul A (real number) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/angle_cosine_squared.html
View File

@ -11,6 +11,8 @@
<H3>angle_style cosine/squared command <H3>angle_style cosine/squared command
</H3> </H3>
<H3>angle_style cosine/squared/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style cosine/squared <PRE>angle_style cosine/squared
@ -40,6 +42,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<P>Theta0 is specified in degrees, but LAMMPS converts it to radians <P>Theta0 is specified in degrees, but LAMMPS converts it to radians
internally. internally.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_cosine_squared.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style cosine/squared command :h3 angle_style cosine/squared command :h3
angle_style cosine/squared/omp command :h3
[Syntax:] [Syntax:]
@ -37,6 +38,30 @@ theta0 (degrees) :ul
Theta0 is specified in degrees, but LAMMPS converts it to radians Theta0 is specified in degrees, but LAMMPS converts it to radians
internally. internally.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/angle_harmonic.html
View File

@ -11,6 +11,8 @@
<H3>angle_style harmonic command <H3>angle_style harmonic command
</H3> </H3>
<H3>angle_style harmonic/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style harmonic <PRE>angle_style harmonic
@ -40,6 +42,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<P>Theta0 is specified in degrees, but LAMMPS converts it to radians <P>Theta0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2. internally; hence the units of K are in energy/radian^2.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> none <P><B>Restrictions:</B> none
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_harmonic.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style harmonic command :h3 angle_style harmonic command :h3
angle_style harmonic/omp command :h3
[Syntax:] [Syntax:]
@ -37,6 +38,30 @@ theta0 (degrees) :ul
Theta0 is specified in degrees, but LAMMPS converts it to radians Theta0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2. internally; hence the units of K are in energy/radian^2.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] none [Restrictions:] none
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/angle_table.html
View File

@ -11,6 +11,8 @@
<H3>angle_style table command <H3>angle_style table command
</H3> </H3>
<H3>angle_style table/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>angle_style table style N <PRE>angle_style table style N
@ -121,6 +123,30 @@ with 180.0, i.e. span the full range of possible angles.
potential. LAMMPS reads the file section by section until it finds potential. LAMMPS reads the file section by section until it finds
one that matches the specified keyword. one that matches the specified keyword.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This angle style can only be used if LAMMPS was built with the <P>This angle style can only be used if LAMMPS was built with the

25
doc/angle_table.txt
View File

@ -7,6 +7,7 @@
:line :line
angle_style table command :h3 angle_style table command :h3
angle_style table/omp command :h3
[Syntax:] [Syntax:]
@ -118,6 +119,30 @@ Note that one file can contain many sections, each with a tabulated
potential. LAMMPS reads the file section by section until it finds potential. LAMMPS reads the file section by section until it finds
one that matches the specified keyword. one that matches the specified keyword.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This angle style can only be used if LAMMPS was built with the This angle style can only be used if LAMMPS was built with the

26
doc/bond_class2.html
View File

@ -11,6 +11,8 @@
<H3>bond_style class2 command <H3>bond_style class2 command
</H3> </H3>
<H3>bond_style class2/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style class2 <PRE>bond_style class2
@ -40,6 +42,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<LI>K3 (energy/distance^3) <LI>K3 (energy/distance^3)
<LI>K4 (energy/distance^4) <LI>K4 (energy/distance^4)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the CLASS2 <P>This bond style can only be used if LAMMPS was built with the CLASS2

25
doc/bond_class2.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style class2 command :h3 bond_style class2 command :h3
bond_style class2/omp command :h3
[Syntax:] [Syntax:]
@ -37,6 +38,30 @@ K2 (energy/distance^2)
K3 (energy/distance^3) K3 (energy/distance^3)
K4 (energy/distance^4) :ul K4 (energy/distance^4) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the CLASS2 This bond style can only be used if LAMMPS was built with the CLASS2

26
doc/bond_fene.html
View File

@ -11,6 +11,8 @@
<H3>bond_style fene command <H3>bond_style fene command
</H3> </H3>
<H3>bond_style fene/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style fene <PRE>bond_style fene
@ -42,6 +44,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<LI>epsilon (energy) <LI>epsilon (energy)
<LI>sigma (distance) <LI>sigma (distance)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_fene.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style fene command :h3 bond_style fene command :h3
bond_style fene/omp command :h3
[Syntax:] [Syntax:]
@ -39,6 +40,30 @@ R0 (distance)
epsilon (energy) epsilon (energy)
sigma (distance) :ul sigma (distance) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/bond_fene_expand.html
View File

@ -11,6 +11,8 @@
<H3>bond_style fene/expand command <H3>bond_style fene/expand command
</H3> </H3>
<H3>bond_style fene/expand/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style fene/expand <PRE>bond_style fene/expand
@ -47,6 +49,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<LI>sigma (distance) <LI>sigma (distance)
<LI>delta (distance) <LI>delta (distance)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_fene_expand.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style fene/expand command :h3 bond_style fene/expand command :h3
bond_style fene/expand/omp command :h3
[Syntax:] [Syntax:]
@ -44,6 +45,30 @@ epsilon (energy)
sigma (distance) sigma (distance)
delta (distance) :ul delta (distance) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/bond_harmonic.html
View File

@ -11,6 +11,8 @@
<H3>bond_style harmonic command <H3>bond_style harmonic command
</H3> </H3>
<H3>bond_style harmonic/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style harmonic <PRE>bond_style harmonic
@ -37,6 +39,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<UL><LI>K (energy/distance^2) <UL><LI>K (energy/distance^2)
<LI>r0 (distance) <LI>r0 (distance)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_harmonic.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style harmonic command :h3 bond_style harmonic command :h3
bond_style harmonic/omp command :h3
[Syntax:] [Syntax:]
@ -34,6 +35,30 @@ or "read_restart"_read_restart.html commands:
K (energy/distance^2) K (energy/distance^2)
r0 (distance) :ul r0 (distance) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/bond_harmonic_shift.html
View File

@ -11,6 +11,8 @@
<H3>bond_style harmonic/shift command <H3>bond_style harmonic/shift command
</H3> </H3>
<H3>bond_style harmonic/shift/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style harmonic/shift <PRE>bond_style harmonic/shift
@ -42,6 +44,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
</UL> </UL>
<UL><LI>rc (distance) <UL><LI>rc (distance)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_harmonic_shift.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style harmonic/shift command :h3 bond_style harmonic/shift command :h3
bond_style harmonic/shift/omp command :h3
[Syntax:] [Syntax:]
@ -37,6 +38,30 @@ Umin (energy) :ul
r0 (distance) :ul r0 (distance) :ul
rc (distance) :ul rc (distance) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/bond_harmonic_shift_cut.html
View File

@ -11,6 +11,8 @@
<H3>bond_style harmonic/shift/cut command <H3>bond_style harmonic/shift/cut command
</H3> </H3>
<H3>bond_style harmonic/shift/cut/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style harmonic/shift/cut <PRE>bond_style harmonic/shift/cut
@ -40,6 +42,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<LI>r0 (distance) <LI>r0 (distance)
<LI>rc (distance) <LI>rc (distance)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_harmonic_shift_cut.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style harmonic/shift/cut command :h3 bond_style harmonic/shift/cut command :h3
bond_style harmonic/shift/cut/omp command :h3
[Syntax:] [Syntax:]
@ -37,6 +38,30 @@ Umin (energy)
r0 (distance) r0 (distance)
rc (distance) :ul rc (distance) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/bond_morse.html
View File

@ -11,6 +11,8 @@
<H3>bond_style morse command <H3>bond_style morse command
</H3> </H3>
<H3>bond_style morse/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style morse <PRE>bond_style morse
@ -38,6 +40,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<LI>alpha (inverse distance) <LI>alpha (inverse distance)
<LI>r0 (distance) <LI>r0 (distance)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_morse.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style morse command :h3 bond_style morse command :h3
bond_style morse/omp command :h3
[Syntax:] [Syntax:]
@ -35,6 +36,30 @@ D (energy)
alpha (inverse distance) alpha (inverse distance)
r0 (distance) :ul r0 (distance) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/bond_nonlinear.html
View File

@ -11,6 +11,8 @@
<H3>bond_style nonlinear command <H3>bond_style nonlinear command
</H3> </H3>
<H3>bond_style nonlinear/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style nonlinear <PRE>bond_style nonlinear
@ -38,6 +40,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
<LI>r0 (distance) <LI>r0 (distance)
<LI>lamda (distance) <LI>lamda (distance)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_nonlinear.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style nonlinear command :h3 bond_style nonlinear command :h3
bond_style nonlinear/omp command :h3
[Syntax:] [Syntax:]
@ -35,6 +36,30 @@ epsilon (energy)
r0 (distance) r0 (distance)
lamda (distance) :ul lamda (distance) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/bond_quartic.html
View File

@ -11,6 +11,8 @@
<H3>bond_style quartic command <H3>bond_style quartic command
</H3> </H3>
<H3>bond_style quartic/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style quartic <PRE>bond_style quartic
@ -73,6 +75,30 @@ status of broken bonds or permanently delete them, e.g.:
<PRE>delete_bonds all stats <PRE>delete_bonds all stats
delete_bonds all bond 0 remove delete_bonds all bond 0 remove
</PRE> </PRE>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_quartic.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style quartic command :h3 bond_style quartic command :h3
bond_style quartic/omp command :h3
[Syntax:] [Syntax:]
@ -70,6 +71,30 @@ status of broken bonds or permanently delete them, e.g.:
delete_bonds all stats delete_bonds all stats
delete_bonds all bond 0 remove :pre delete_bonds all bond 0 remove :pre
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/bond_table.html
View File

@ -11,6 +11,8 @@
<H3>bond_style table command <H3>bond_style table command
</H3> </H3>
<H3>bond_style table/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>bond_style table style N <PRE>bond_style table style N
@ -118,6 +120,30 @@ force is evaluated as if the bond were the LO or HI length.
potential. LAMMPS reads the file section by section until it finds potential. LAMMPS reads the file section by section until it finds
one that matches the specified keyword. one that matches the specified keyword.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This bond style can only be used if LAMMPS was built with the <P>This bond style can only be used if LAMMPS was built with the

25
doc/bond_table.txt
View File

@ -7,6 +7,7 @@
:line :line
bond_style table command :h3 bond_style table command :h3
bond_style table/omp command :h3
[Syntax:] [Syntax:]
@ -115,6 +116,30 @@ Note that one file can contain many sections, each with a tabulated
potential. LAMMPS reads the file section by section until it finds potential. LAMMPS reads the file section by section until it finds
one that matches the specified keyword. one that matches the specified keyword.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This bond style can only be used if LAMMPS was built with the This bond style can only be used if LAMMPS was built with the

26
doc/improper_class2.html
View File

@ -11,6 +11,8 @@
<H3>improper_style class2 command <H3>improper_style class2 command
</H3> </H3>
<H3>improper_style class2/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>improper_style class2 <PRE>improper_style class2
@ -83,6 +85,30 @@ listed under a "AngleAngle Coeffs" heading and you must leave out the
<P>The theta values are specified in degrees, but LAMMPS converts them to <P>The theta values are specified in degrees, but LAMMPS converts them to
radians internally; hence the units of M are in energy/radian^2. radians internally; hence the units of M are in energy/radian^2.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This improper style can only be used if LAMMPS was built with the <P>This improper style can only be used if LAMMPS was built with the

25
doc/improper_class2.txt
View File

@ -7,6 +7,7 @@
:line :line
improper_style class2 command :h3 improper_style class2 command :h3
improper_style class2/omp command :h3
[Syntax:] [Syntax:]
@ -80,6 +81,30 @@ theta3 (degrees) :ul
The theta values are specified in degrees, but LAMMPS converts them to The theta values are specified in degrees, but LAMMPS converts them to
radians internally; hence the units of M are in energy/radian^2. radians internally; hence the units of M are in energy/radian^2.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This improper style can only be used if LAMMPS was built with the This improper style can only be used if LAMMPS was built with the

26
doc/improper_cvff.html
View File

@ -11,6 +11,8 @@
<H3>improper_style cvff command <H3>improper_style cvff command
</H3> </H3>
<H3>improper_style cvff/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>improper_style cvff <PRE>improper_style cvff
@ -53,6 +55,30 @@ commands:
<LI>d (+1 or -1) <LI>d (+1 or -1)
<LI>n (0,1,2,3,4,6) <LI>n (0,1,2,3,4,6)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This improper style can only be used if LAMMPS was built with the <P>This improper style can only be used if LAMMPS was built with the

25
doc/improper_cvff.txt
View File

@ -7,6 +7,7 @@
:line :line
improper_style cvff command :h3 improper_style cvff command :h3
improper_style cvff/omp command :h3
[Syntax:] [Syntax:]
@ -50,6 +51,30 @@ K (energy)
d (+1 or -1) d (+1 or -1)
n (0,1,2,3,4,6) :ul n (0,1,2,3,4,6) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This improper style can only be used if LAMMPS was built with the This improper style can only be used if LAMMPS was built with the

26
doc/improper_harmonic.html
View File

@ -11,6 +11,8 @@
<H3>improper_style harmonic command <H3>improper_style harmonic command
</H3> </H3>
<H3>improper_style harmonic/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>improper_style harmonic <PRE>improper_style harmonic
@ -53,6 +55,30 @@ commands:
<P>X0 is specified in degrees, but LAMMPS converts it to radians <P>X0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2. internally; hence the units of K are in energy/radian^2.
</P> </P>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This improper style can only be used if LAMMPS was built with the <P>This improper style can only be used if LAMMPS was built with the

25
doc/improper_harmonic.txt
View File

@ -7,6 +7,7 @@
:line :line
improper_style harmonic command :h3 improper_style harmonic command :h3
improper_style harmonic/omp command :h3
[Syntax:] [Syntax:]
@ -50,6 +51,30 @@ X0 (degrees) :ul
X0 is specified in degrees, but LAMMPS converts it to radians X0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2. internally; hence the units of K are in energy/radian^2.
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This improper style can only be used if LAMMPS was built with the This improper style can only be used if LAMMPS was built with the

26
doc/improper_umbrella.html
View File

@ -11,6 +11,8 @@
<H3>improper_style umbrella command <H3>improper_style umbrella command
</H3> </H3>
<H3>improper_style umbrella/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>improper_style umbrella <PRE>improper_style umbrella
@ -48,6 +50,30 @@ commands:
<UL><LI>K (energy) <UL><LI>K (energy)
<LI>omega0 (degrees) <LI>omega0 (degrees)
</UL> </UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>This improper style can only be used if LAMMPS was built with the <P>This improper style can only be used if LAMMPS was built with the

25
doc/improper_umbrella.txt
View File

@ -7,6 +7,7 @@
:line :line
improper_style umbrella command :h3 improper_style umbrella command :h3
improper_style umbrella/omp command :h3
[Syntax:] [Syntax:]
@ -45,6 +46,30 @@ commands:
K (energy) K (energy)
omega0 (degrees) :ul omega0 (degrees) :ul
:line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Restrictions:] [Restrictions:]
This improper style can only be used if LAMMPS was built with the This improper style can only be used if LAMMPS was built with the

26
doc/kspace_style.html
View File

@ -15,7 +15,7 @@
</P> </P>
<PRE>kspace_style style value <PRE>kspace_style style value
</PRE> </PRE>
<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/tip4p</I> or <I>ewald/n</I> or <I>pppm/gpu</I> <UL><LI>style = <I>none</I> or <I>ewald</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/tip4p</I> or <I>ewald/n</I> or <I>pppm/gpu</I> or <I>ewald/omp</I> or <I>pppm/omp</I> or <I>pppm/proxy</I>
<PRE> <I>none</I> value = none <PRE> <I>none</I> value = none
<I>ewald</I> value = precision <I>ewald</I> value = precision
@ -30,6 +30,12 @@
<I>ewald/n</I> value = precision <I>ewald/n</I> value = precision
precision = desired accuracy precision = desired accuracy
<I>pppm/gpu</I> value = precision <I>pppm/gpu</I> value = precision
precision = desired accuracy
<I>ewald/omp</I> value = precision
precision = desired accuracy
<I>pppm/omp</I> value = precision
precision = desired accuracy
<I>pppm/proxy</I> value = precision
precision = desired accuracy precision = desired accuracy
</PRE> </PRE>
@ -84,6 +90,16 @@ long-range potentials.
<P>Currently, only the <I>ewald/n</I> style can be used with non-orthogonal <P>Currently, only the <I>ewald/n</I> style can be used with non-orthogonal
(triclinic symmetry) simulation boxes. (triclinic symmetry) simulation boxes.
</P> </P>
<P>The <I>pppm/proxy</I> style is a special variant for calculations
in hybrid OpenMP/MPI parallel mode. It is functionally equivalent
with <I>pppm</I>, but it its force computation is being executed
as a single thread concurrently with a multi-threaded non-bonded
calculation for a pair style with <I>pppm/omp</I> suffix. For calcuations
across many multi-core nodes, this can have a performance benefit
over performing the real and reciprocal space part separately,
specifically when otherwise the time spent on the pair style
would slightly less than in <I>pppm</I> without threading.
</P>
<P>Note that the PPPM styles can be used with single-precision FFTs by <P>Note that the PPPM styles can be used with single-precision FFTs by
using the compiler switch -DFFT_SINGLE for the FFT_INC setting in your using the compiler switch -DFFT_SINGLE for the FFT_INC setting in your
lo-level Makefile. This setting also changes some of the PPPM lo-level Makefile. This setting also changes some of the PPPM
@ -113,7 +129,7 @@ options of the K-space solvers that can be set.
</P> </P>
<HR> <HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are <P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are
functionally the same as the corresponding style without the suffix. functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available They have been optimized to run faster, depending on your available
hardware, as discussed in <A HREF = "Section_accelerate.html">this section</A> of hardware, as discussed in <A HREF = "Section_accelerate.html">this section</A> of
@ -130,9 +146,9 @@ calculation can be performed concurrently on the GPU while other
calculations for non-bonded and bonded force calculation are performed calculations for non-bonded and bonded force calculation are performed
on the CPU. on the CPU.
</P> </P>
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT <P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP, and
packages respectively. They are only enabled if LAMMPS was built with OPT packages respectively. They are only enabled if LAMMPS was built
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> with those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info. section for more info.
</P> </P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more <P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more

26
doc/kspace_style.txt
View File

@ -12,7 +12,7 @@ kspace_style command :h3
kspace_style style value :pre kspace_style style value :pre
style = {none} or {ewald} or {pppm} or {pppm/cg} or {pppm/tip4p} or {ewald/n} or {pppm/gpu} :ulb,l style = {none} or {ewald} or {pppm} or {pppm/cg} or {pppm/tip4p} or {ewald/n} or {pppm/gpu} or {ewald/omp} or {pppm/omp} or {pppm/proxy} :ulb,l
{none} value = none {none} value = none
{ewald} value = precision {ewald} value = precision
precision = desired accuracy precision = desired accuracy
@ -26,6 +26,12 @@ style = {none} or {ewald} or {pppm} or {pppm/cg} or {pppm/tip4p} or {ewald/n} or
{ewald/n} value = precision {ewald/n} value = precision
precision = desired accuracy precision = desired accuracy
{pppm/gpu} value = precision {pppm/gpu} value = precision
precision = desired accuracy
{ewald/omp} value = precision
precision = desired accuracy
{pppm/omp} value = precision
precision = desired accuracy
{pppm/proxy} value = precision
precision = desired accuracy :pre precision = desired accuracy :pre
:ule :ule
@ -79,6 +85,16 @@ long-range potentials.
Currently, only the {ewald/n} style can be used with non-orthogonal Currently, only the {ewald/n} style can be used with non-orthogonal
(triclinic symmetry) simulation boxes. (triclinic symmetry) simulation boxes.
The {pppm/proxy} style is a special variant for calculations
in hybrid OpenMP/MPI parallel mode. It is functionally equivalent
with {pppm}, but it its force computation is being executed
as a single thread concurrently with a multi-threaded non-bonded
calculation for a pair style with {pppm/omp} suffix. For calcuations
across many multi-core nodes, this can have a performance benefit
over performing the real and reciprocal space part separately,
specifically when otherwise the time spent on the pair style
would slightly less than in {pppm} without threading.
Note that the PPPM styles can be used with single-precision FFTs by Note that the PPPM styles can be used with single-precision FFTs by
using the compiler switch -DFFT_SINGLE for the FFT_INC setting in your using the compiler switch -DFFT_SINGLE for the FFT_INC setting in your
lo-level Makefile. This setting also changes some of the PPPM lo-level Makefile. This setting also changes some of the PPPM
@ -108,7 +124,7 @@ options of the K-space solvers that can be set.
:line :line
Styles with a {cuda}, {gpu}, or {opt} suffix are Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are
functionally the same as the corresponding style without the suffix. functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available They have been optimized to run faster, depending on your available
hardware, as discussed in "this section"_Section_accelerate.html of hardware, as discussed in "this section"_Section_accelerate.html of
@ -125,9 +141,9 @@ calculation can be performed concurrently on the GPU while other
calculations for non-bonded and bonded force calculation are performed calculations for non-bonded and bonded force calculation are performed
on the CPU. on the CPU.
These accelerated styles are part of the USER-CUDA, GPU, and OPT These accelerated styles are part of the USER-CUDA, GPU, USER-OMP, and
packages respectively. They are only enabled if LAMMPS was built with OPT packages respectively. They are only enabled if LAMMPS was built
those packages. See the "Making LAMMPS"_Section_start.html#start_3 with those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info. section for more info.
See "this section"_Section_accelerate.html of the manual for more See "this section"_Section_accelerate.html of the manual for more

49
doc/package.html
View File

@ -25,8 +25,9 @@
last = ID of last GPU to be used on each node last = ID of last GPU to be used on each node
split = fraction of particles assigned to the GPU split = fraction of particles assigned to the GPU
<I>cuda</I> args = to be determined <I>cuda</I> args = to be determined
<I>omp</I> args = Nthreads <I>omp</I> args = Nthreads mode
Nthreads = # of OpenMP threads to associate with each MPI process Nthreads = # of OpenMP threads to associate with each MPI process
mode = force or force/neigh (optional)
</PRE> </PRE>
</UL> </UL>
@ -37,7 +38,8 @@ package gpu force 0 0 0.75
package gpu force/neigh 0 0 1.0 package gpu force/neigh 0 0 1.0
package gpu force/neigh 0 1 -1.0 package gpu force/neigh 0 1 -1.0
package cuda blah package cuda blah
package omp 4 package omp * force/neigh
package omp 4 force
</PRE> </PRE>
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
@ -108,17 +110,40 @@ USER-CUDA package. These still need to be documented.
<P>The <I>omp</I> style invokes options associated with the use of the <P>The <I>omp</I> style invokes options associated with the use of the
USER-OMP package. USER-OMP package.
</P> </P>
<P>The only setting to make is the number of OpenMP threads to be <P>The first argument allows to explicitly set the number of OpenMP
allocated for each MPI process. For example, if your system has nodes threads to be allocated for each MPI process. For example, if your
with dual quad-core processors, it has a total of 8 cores per node. system has nodes with dual quad-core processors, it has a total of 8
You could run MPI on 2 cores on each node (e.g. using options for the cores per node. You could run MPI on 2 cores on each node (e.g. using
mpirun command), and set the <I>Nthreads</I> setting to 4. This would options for the mpirun command), and set the <I>Nthreads</I> setting to 4.
effectively use all 8 cores on each node. Since each MPI process This would effectively use all 8 cores on each node. Since each MPI
would spawn 4 threads (one of which runs as part of the MPI process process would spawn 4 threads (one of which runs as part of the MPI
itself). process itself).
</P> </P>
<P>For performance reasons, you should not set <I>Nthreads</I> to more threads <P>For performance reasons, you should not set <I>Nthreads</I> to more threads
than there are physical cores, but LAMMPS does not check for this. than there are physical cores (per MPI task), but LAMMPS cannot check
for this.
</P>
<P>An <I>Nthreads</I> value of '*' instructs LAMMPS to use whatever is the
default for the given OpenMP environment. This is usually determined
via the <I>OMP_NUM_THREADS</I> environment variable or the compiler
runtime. Please note that in most cases the default for OpenMP
capable compilers is to use one thread for each available CPU core
when <I>OMP_NUM_THREADS</I> is not set, which can lead to extremely bad
performance.
</P>
<P>Which combination of threads and MPI tasks gives the best performance
is difficult to predict and can depend on many components of your input.
Not all features of LAMMPS support OpenMP and the parallel efficiency
can be very different, too.
</P>
<P>The <I>mode</I> setting specifies where neighbor list calculations will be
multi-threaded as well. If <I>mode</I> is force, neighbor list calculation
is performed in serial. If <I>mode</I> is force/neigh, a multi-threaded
neighbor list build is used. Using the force/neigh setting is almost
always faster and should produce idential neighbor lists at the
expense of using some more memory (neighbor list pages are always
allocated for all threads at the same time and each thread works on
its own pages).
</P> </P>
<HR> <HR>

49
doc/package.txt
View File

@ -20,8 +20,9 @@ args = arguments specific to the style :l
last = ID of last GPU to be used on each node last = ID of last GPU to be used on each node
split = fraction of particles assigned to the GPU split = fraction of particles assigned to the GPU
{cuda} args = to be determined {cuda} args = to be determined
{omp} args = Nthreads {omp} args = Nthreads mode
Nthreads = # of OpenMP threads to associate with each MPI process :pre Nthreads = # of OpenMP threads to associate with each MPI process
mode = force or force/neigh (optional) :pre
:ule :ule
[Examples:] [Examples:]
@ -31,7 +32,8 @@ package gpu force 0 0 0.75
package gpu force/neigh 0 0 1.0 package gpu force/neigh 0 0 1.0
package gpu force/neigh 0 1 -1.0 package gpu force/neigh 0 1 -1.0
package cuda blah package cuda blah
package omp 4 :pre package omp * force/neigh
package omp 4 force :pre
[Description:] [Description:]
@ -102,17 +104,40 @@ USER-CUDA package. These still need to be documented.
The {omp} style invokes options associated with the use of the The {omp} style invokes options associated with the use of the
USER-OMP package. USER-OMP package.
The only setting to make is the number of OpenMP threads to be The first argument allows to explicitly set the number of OpenMP
allocated for each MPI process. For example, if your system has nodes threads to be allocated for each MPI process. For example, if your
with dual quad-core processors, it has a total of 8 cores per node. system has nodes with dual quad-core processors, it has a total of 8
You could run MPI on 2 cores on each node (e.g. using options for the cores per node. You could run MPI on 2 cores on each node (e.g. using
mpirun command), and set the {Nthreads} setting to 4. This would options for the mpirun command), and set the {Nthreads} setting to 4.
effectively use all 8 cores on each node. Since each MPI process This would effectively use all 8 cores on each node. Since each MPI
would spawn 4 threads (one of which runs as part of the MPI process process would spawn 4 threads (one of which runs as part of the MPI
itself). process itself).
For performance reasons, you should not set {Nthreads} to more threads For performance reasons, you should not set {Nthreads} to more threads
than there are physical cores, but LAMMPS does not check for this. than there are physical cores (per MPI task), but LAMMPS cannot check
for this.
An {Nthreads} value of '*' instructs LAMMPS to use whatever is the
default for the given OpenMP environment. This is usually determined
via the {OMP_NUM_THREADS} environment variable or the compiler
runtime. Please note that in most cases the default for OpenMP
capable compilers is to use one thread for each available CPU core
when {OMP_NUM_THREADS} is not set, which can lead to extremely bad
performance.
Which combination of threads and MPI tasks gives the best performance
is difficult to predict and can depend on many components of your input.
Not all features of LAMMPS support OpenMP and the parallel efficiency
can be very different, too.
The {mode} setting specifies where neighbor list calculations will be
multi-threaded as well. If {mode} is force, neighbor list calculation
is performed in serial. If {mode} is force/neigh, a multi-threaded
neighbor list build is used. Using the force/neigh setting is almost
always faster and should produce idential neighbor lists at the
expense of using some more memory (neighbor list pages are always
allocated for all threads at the same time and each thread works on
its own pages).
:line :line

22
doc/pair_charmm.html
View File

@ -31,6 +31,8 @@
</H3> </H3>
<H3>pair_style lj/charmm/coul/long/omp command <H3>pair_style lj/charmm/coul/long/omp command
</H3> </H3>
<H3>pair_style lj/charmm/coul/pppm/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>pair_style style args <PRE>pair_style style args
@ -91,13 +93,19 @@ which is a simple model for an implicit solvent with additional
screening. It is designed for use in a simulation of an unsolvated screening. It is designed for use in a simulation of an unsolvated
biomolecule (no explicit water molecules). biomolecule (no explicit water molecules).
</P> </P>
<P>Style <I>lj/charmm/coul/long</I> computes the same formulas as style <P>Styles <I>lj/charmm/coul/long</I> and <I>lj/charmm/coul/pppm/omp</I> compute
<I>lj/charmm/coul/charmm</I> except that an additional damping factor is the same formulas as style <I>lj/charmm/coul/charmm</I> except that an
applied to the Coulombic term, as in the discussion for pair style additional damping factor is applied to the Coulombic term, as in
<I>lj/cut/coul/long</I>. Only one Coulombic cutoff is specified for the discussion for pair style <I>lj/cut/coul/long</I>. Only one Coulombic
<I>lj/charmm/coul/long</I>; if only 2 arguments are used in the pair_style cutoff is specified for <I>lj/charmm/coul/long</I>; if only 2 arguments
command, then the outer LJ cutoff is used as the single Coulombic are used in the pair_style command, then the outer LJ cutoff is
cutoff. used as the single Coulombic cutoff. Style <I>lj/charmm/coul/pppm/omp</I>
is a variant for use with K-space style <A HREF = "kspace_style.html"><I>pppm/proxy</I></A>
and OpenMP multi-threading and will perform the corresponding
reciprocal space calculation concurrently with the pair calculation
in a separate thread. For certain parallel setups, this may have
a performance benefit over performing k-space style and pair style
separately and one after the other.
</P> </P>
<P>The following coefficients must be defined for each pair of atoms <P>The following coefficients must be defined for each pair of atoms
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples

21
doc/pair_charmm.txt
View File

@ -17,6 +17,7 @@ pair_style lj/charmm/coul/long/cuda command :h3
pair_style lj/charmm/coul/long/gpu command :h3 pair_style lj/charmm/coul/long/gpu command :h3
pair_style lj/charmm/coul/long/opt command :h3 pair_style lj/charmm/coul/long/opt command :h3
pair_style lj/charmm/coul/long/omp command :h3 pair_style lj/charmm/coul/long/omp command :h3
pair_style lj/charmm/coul/pppm/omp command :h3
[Syntax:] [Syntax:]
@ -77,13 +78,19 @@ which is a simple model for an implicit solvent with additional
screening. It is designed for use in a simulation of an unsolvated screening. It is designed for use in a simulation of an unsolvated
biomolecule (no explicit water molecules). biomolecule (no explicit water molecules).
Style {lj/charmm/coul/long} computes the same formulas as style Styles {lj/charmm/coul/long} and {lj/charmm/coul/pppm/omp} compute
{lj/charmm/coul/charmm} except that an additional damping factor is the same formulas as style {lj/charmm/coul/charmm} except that an
applied to the Coulombic term, as in the discussion for pair style additional damping factor is applied to the Coulombic term, as in
{lj/cut/coul/long}. Only one Coulombic cutoff is specified for the discussion for pair style {lj/cut/coul/long}. Only one Coulombic
{lj/charmm/coul/long}; if only 2 arguments are used in the pair_style cutoff is specified for {lj/charmm/coul/long}; if only 2 arguments
command, then the outer LJ cutoff is used as the single Coulombic are used in the pair_style command, then the outer LJ cutoff is
cutoff. used as the single Coulombic cutoff. Style {lj/charmm/coul/pppm/omp}
is a variant for use with K-space style "{pppm/proxy}"_kspace_style.html
and OpenMP multi-threading and will perform the corresponding
reciprocal space calculation concurrently with the pair calculation
in a separate thread. For certain parallel setups, this may have
a performance benefit over performing k-space style and pair style
separately and one after the other.
The following coefficients must be defined for each pair of atoms The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples types via the "pair_coeff"_pair_coeff.html command as in the examples

24
doc/pair_line_lj.html
View File

@ -11,6 +11,8 @@
<H3>pair_style line/lj command <H3>pair_style line/lj command
</H3> </H3>
<H3>pair_style line/lj/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>pair_style line/lj cutoff <PRE>pair_style line/lj cutoff
@ -79,6 +81,28 @@ is used.
</P> </P>
<HR> <HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>: <P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P> </P>
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients <P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients

23
doc/pair_line_lj.txt
View File

@ -7,6 +7,7 @@
:line :line
pair_style line/lj command :h3 pair_style line/lj command :h3
pair_style line/lj/omp command :h3
[Syntax:] [Syntax:]
@ -76,6 +77,28 @@ is used.
:line :line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]: [Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, the epsilon and sigma coefficients For atom type pairs I,J and I != J, the epsilon and sigma coefficients

10
doc/pair_lj.html
View File

@ -185,6 +185,16 @@ can be specified since a Coulombic cutoff cannot be specified for an
individual I,J type pair. All type pairs use the same global individual I,J type pair. All type pairs use the same global
Coulombic cutoff specified in the pair_style command. Coulombic cutoff specified in the pair_style command.
</P> </P>
<P>Styles <I>lj/cut/coul/pppm/omp</I> and <I>lj/cut/coul/pppm/tip4p/omp</I>
are variants of <I>lj/cut/coul/long/omp</I> and <I>lj/cut/coul/long/tip4p/omp</I>
for use with k-space styles <A HREF = "kspace_style.html"><I>pppm/proxy</I></A> and
<A HREF = "kspace_style.html"><I>pppm/tip4p/proxy</I></A>, respectively and OpenMP
multi-threading and will perform the corresponding reciprocal
space calculation concurrently with the pair calculation
in a separate thread. For certain parallel setups, this may have
a performance benefit over performing k-space style and pair style
separately and one after the other.
</P>
<HR> <HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally <P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally

10
doc/pair_lj.txt
View File

@ -161,6 +161,16 @@ can be specified since a Coulombic cutoff cannot be specified for an
individual I,J type pair. All type pairs use the same global individual I,J type pair. All type pairs use the same global
Coulombic cutoff specified in the pair_style command. Coulombic cutoff specified in the pair_style command.
Styles {lj/cut/coul/pppm/omp} and {lj/cut/coul/pppm/tip4p/omp}
are variants of {lj/cut/coul/long/omp} and {lj/cut/coul/long/tip4p/omp}
for use with k-space styles "{pppm/proxy}"_kspace_style.html and
"{pppm/tip4p/proxy}"_kspace_style.html, respectively and OpenMP
multi-threading and will perform the corresponding reciprocal
space calculation concurrently with the pair calculation
in a separate thread. For certain parallel setups, this may have
a performance benefit over performing k-space style and pair style
separately and one after the other.
:line :line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally

24
doc/pair_tri_lj.html
View File

@ -11,6 +11,8 @@
<H3>pair_style tri/lj command <H3>pair_style tri/lj command
</H3> </H3>
<H3>pair_style tri/lj/omp command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>pair_style tri/lj cutoff <PRE>pair_style tri/lj cutoff
@ -82,6 +84,28 @@ is used.
</P> </P>
<HR> <HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>: <P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P> </P>
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients <P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients

23
doc/pair_tri_lj.txt
View File

@ -7,6 +7,7 @@
:line :line
pair_style tri/lj command :h3 pair_style tri/lj command :h3
pair_style tri/lj/omp command :h3
[Syntax:] [Syntax:]
@ -79,6 +80,28 @@ is used.
:line :line
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in "this section"_Section_accelerate.html of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "this section"_Section_accelerate.html of the manual for more
instructions on how to use the accelerated styles effectively.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]: [Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, the epsilon and sigma coefficients For atom type pairs I,J and I != J, the epsilon and sigma coefficients

25
doc/suffix.html
View File

@ -39,10 +39,18 @@ USER-CUDA package.
</P> </P>
<P>These are the variants these packages provide: <P>These are the variants these packages provide:
</P> </P>
<UL><LI>OPT = a handful of pair styles, cache-optimized for faster CPU performance <UL><LI>OPT = a handful of pair styles, cache-optimized for faster CPU
<LI>USER-OMP = a collection of pair, dihedral and fix styles with support for OpenMP multi-threading performance
<LI>GPU = a handful of pair styles and the PPPM kspace_style, optimized to run on one or more GPUs or multicore CPU/GPU nodes
<LI>USER-CUDA = a collection of atom, pair, fix, compute, and intergrate styles, optimized to run on one or more NVIDIA GPUs <LI>USER-OMP = a collection of pair, bond, angle, dihedral, improper,
kspace, compute, and fix styles with support for OpenMP
multi-threading
<LI>GPU = a handful of pair styles and the PPPM kspace_style, optimized to
run on one or more GPUs or multicore CPU/GPU nodes
<LI>USER-CUDA = a collection of atom, pair, fix, compute, and intergrate
styles, optimized to run on one or more NVIDIA GPUs
</UL> </UL>
<P>As an example, all of the packages provide a <A HREF = "pair_lj.html">pair_style <P>As an example, all of the packages provide a <A HREF = "pair_lj.html">pair_style
lj/cut</A> variant, with style names lj/cut/opt, lj/cut/omp, lj/cut</A> variant, with style names lj/cut/opt, lj/cut/omp,
@ -51,9 +59,12 @@ explicitly in your input script, e.g. pair_style lj/cut/gpu. If the
suffix command is used with the appropriate style, you do not need to suffix command is used with the appropriate style, you do not need to
modify your input script. The specified suffix (opt,omp,gpu,cuda) is modify your input script. The specified suffix (opt,omp,gpu,cuda) is
automatically appended whenever your input script command creates a automatically appended whenever your input script command creates a
new <A HREF = "atom_style.html">atom</A>, <A HREF = "pair_style.html">pair</A>, <A HREF = "fix.html">fix</A>, new <A HREF = "atom_style.html">atom</A>, <A HREF = "pair_style.html">pair</A>,
<A HREF = "compute.html">compute</A>, or <A HREF = "run_style.html">run</A> style. If the variant <A HREF = "bond_style.html">bond</A>, <A HREF = "angle_style.html">angle</A>,
version does not exist, the standard version is created. <A HREF = "dihedral_style.html">dihedral</A>, <A HREF = "improper_style.html">improper</A>,
<A HREF = "kspace_style.html">kspace</A>, <A HREF = "fix.html">fix</A>, <A HREF = "compute.html">compute</A>, or
<A HREF = "run_style.html">run</A> style. If the variant version does not exist,
the standard version is created.
</P> </P>
<P>If the specified style is <I>off</I>, then any previously specified suffix <P>If the specified style is <I>off</I>, then any previously specified suffix
is temporarily disabled, whether it was specified by a command-line is temporarily disabled, whether it was specified by a command-line

25
doc/suffix.txt
View File

@ -36,10 +36,18 @@ USER-CUDA package.
These are the variants these packages provide: These are the variants these packages provide:
OPT = a handful of pair styles, cache-optimized for faster CPU performance OPT = a handful of pair styles, cache-optimized for faster CPU
USER-OMP = a collection of pair, dihedral and fix styles with support for OpenMP multi-threading performance :ulb,l
GPU = a handful of pair styles and the PPPM kspace_style, optimized to run on one or more GPUs or multicore CPU/GPU nodes
USER-CUDA = a collection of atom, pair, fix, compute, and intergrate styles, optimized to run on one or more NVIDIA GPUs :ul USER-OMP = a collection of pair, bond, angle, dihedral, improper,
kspace, compute, and fix styles with support for OpenMP
multi-threading :l
GPU = a handful of pair styles and the PPPM kspace_style, optimized to
run on one or more GPUs or multicore CPU/GPU nodes :l
USER-CUDA = a collection of atom, pair, fix, compute, and intergrate
styles, optimized to run on one or more NVIDIA GPUs :l,ule
As an example, all of the packages provide a "pair_style As an example, all of the packages provide a "pair_style
lj/cut"_pair_lj.html variant, with style names lj/cut/opt, lj/cut/omp, lj/cut"_pair_lj.html variant, with style names lj/cut/opt, lj/cut/omp,
@ -48,9 +56,12 @@ explicitly in your input script, e.g. pair_style lj/cut/gpu. If the
suffix command is used with the appropriate style, you do not need to suffix command is used with the appropriate style, you do not need to
modify your input script. The specified suffix (opt,omp,gpu,cuda) is modify your input script. The specified suffix (opt,omp,gpu,cuda) is
automatically appended whenever your input script command creates a automatically appended whenever your input script command creates a
new "atom"_atom_style.html, "pair"_pair_style.html, "fix"_fix.html, new "atom"_atom_style.html, "pair"_pair_style.html,
"compute"_compute.html, or "run"_run_style.html style. If the variant "bond"_bond_style.html, "angle"_angle_style.html,
version does not exist, the standard version is created. "dihedral"_dihedral_style.html, "improper"_improper_style.html,
"kspace"_kspace_style.html, "fix"_fix.html, "compute"_compute.html, or
"run"_run_style.html style. If the variant version does not exist,
the standard version is created.
If the specified style is {off}, then any previously specified suffix If the specified style is {off}, then any previously specified suffix
is temporarily disabled, whether it was specified by a command-line is temporarily disabled, whether it was specified by a command-line