diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 901544923e..4f39ec9a94 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -379,8 +379,9 @@ in the command's documentation. write_restart -

These are commands contributed by users, which can be used if LAMMPS -is built with the appropriate package. +

These are additional commands in USER packages, which can be used if +LAMMPS is built with the appropriate +package.

group2ndx @@ -390,26 +391,30 @@ is built with the appropriate package.

Fix styles

-

See the fix command for one-line descriptions -of each style or click on the style itself for a full description: +

See the fix command for one-line descriptions of each style +or click on the style itself for a full description. Some of the +styles have accelerated versions, which can be used if LAMMPS is built +with the appropriate accelerated package. +This is indicated by additional letters in parenthesis: c = USER-CUDA, +g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.

- + - - - - - - - - - - + + + + + + + + + +
adaptaddforceappend/atomsaveforceave/atomave/correlateave/histoave/spatial
adaptaddforce (c)append/atomsaveforce (c)ave/atomave/correlateave/histoave/spatial
ave/timebalancebond/breakbond/createbond/swapbox/relaxdeformdeposit
dragdt/resetefieldenforce2devaporateexternalfreezegcmc
gldgravityheatindentlangevinlineforcemomentummove
msstnebnphnphugnph/aspherenph/spherenptnpt/asphere
npt/spherenvenve/aspherenve/asphere/noforcenve/bodynve/limitnve/linenve/noforce
nve/spherenve/trinvtnvt/aspherenvt/sllodnvt/sphereonewayorient/fcc
planeforcepoemspourpress/berendsenprintproperty/atomqeq/combreax/bonds
recenterrestrainrigidrigid/nphrigid/nptrigid/nverigid/nvtrigid/small
rigid/small/nphrigid/small/nptrigid/small/nverigid/small/nvtsetforceshakespringspring/rg
spring/selfsrdstore/forcestore/statetemp/berendsentemp/csvrtemp/rescalethermal/conductivity
tmdttmtune/kspacevectorviscosityviscouswall/colloidwall/gran
dragdt/resetefieldenforce2d (c)evaporateexternalfreeze (c)gcmc
gldgravity (co)heatindentlangevin (k)lineforcemomentummove
msstnebnph (o)nphug (o)nph/asphere (o)nph/sphere (o)npt (co)npt/asphere (o)
npt/sphere (o)nve (cko)nve/aspherenve/asphere/noforcenve/bodynve/limitnve/linenve/noforce
nve/sphere (o)nve/trinvt (co)nvt/asphere (o)nvt/sllod (o)nvt/sphere (o)onewayorient/fcc
planeforcepoemspourpress/berendsenprintproperty/atomqeq/comb (o)reax/bonds
recenterrestrainrigid (o)rigid/nph (o)rigid/npt (o)rigid/nve (o)rigid/nvt (o)rigid/small (o)
rigid/small/nphrigid/small/nptrigid/small/nverigid/small/nvtsetforce (c)shake (c)springspring/rg
spring/selfsrdstore/forcestore/statetemp/berendsen (c)temp/csvrtemp/rescale (c)thermal/conductivity
tmdttmtune/kspacevectorviscosityviscous (c)wall/colloidwall/gran
wall/harmonicwall/lj1043wall/lj126wall/lj93wall/pistonwall/reflectwall/regionwall/srd
-

These are fix styles contributed by users, which can be used if +

These are additional fix styles in USER packages, which can be used if LAMMPS is built with the appropriate package.

@@ -421,25 +426,17 @@ package.
temp/rescale/effti/rsti/spring
-

These are accelerated fix styles, which can be used if LAMMPS is -built with the appropriate accelerated -package. -

-
- - - - - -
freeze/cudaaddforce/cudaaveforce/cudaenforce2d/cudagravity/cudagravity/omp
nph/ompnphug/ompnph/asphere/ompnph/sphere/ompnpt/cudanpt/omp
npt/asphere/ompnpt/sphere/ompnve/cudanve/kknve/ompnve/sphere/omp
nvt/cudanvt/ompnvt/asphere/ompnvt/sllod/ompnvt/sphere/ompqeq/comb/omp
rigid/omprigid/nph/omprigid/npt/omprigid/nve/omprigid/nvt/omprigid/small/omp
setforce/cudashake/cudatemp/berendsen/cudatemp/rescale/cudatemp/rescale/limit/cudaviscous/cuda -
-

Compute styles

See the compute command for one-line descriptions of -each style or click on the style itself for a full description: +each style or click on the style itself for a full description. Some +of the styles have accelerated versions, which can be used if LAMMPS +is built with the appropriate accelerated +package. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT.

@@ -447,15 +444,15 @@ each style or click on the style itself for a full description: - - - - + + + +
angle/localatom/moleculebody/localbond/localcentro/atomcluster/atom
dihedral/localdilatation/atomdisplace/atomerotate/asphereerotate/rigiderotate/sphere
erotate/sphere/atomevent/displacegroup/groupgyrationgyration/moleculeheat/flux
improper/localinertia/moleculekeke/atomke/rigidmsd
msd/moleculemsd/nongausspairpair/localpepe/atom
plasticity/atompressureproperty/atomproperty/localproperty/moleculerdf
reducereduce/regionslicestress/atomtemptemp/asphere
temp/comtemp/deformtemp/partialtemp/profiletemp/ramptemp/region
msd/moleculemsd/nongausspairpair/localpe (c)pe/atom
plasticity/atompressure (c)property/atomproperty/localproperty/moleculerdf
reducereduce/regionslicestress/atomtemp (c)temp/asphere
temp/comtemp/deformtemp/partial (c)temp/profiletemp/ramptemp/region
temp/spheretivacfvoronoi/atom
-

These are compute styles contributed by users, which can be used if -LAMMPS is built with the appropriate +

These are additional compute styles in USER packages, which can be +used if LAMMPS is built with the appropriate package.

@@ -463,117 +460,62 @@ package.
meso_rho/atommeso_t/atomtemp/efftemp/deform/efftemp/region/efftemp/rotate
-

These are accelerated compute styles, which can be used if LAMMPS is -built with the appropriate accelerated -package. -

-
-
pe/cudapressure/cudatemp/cudatemp/partial/cuda -
-

Pair_style potentials

See the pair_style command for an overview of pair -potentials. Click on the style itself for a full description: +potentials. Click on the style itself for a full description. Many +of the styles have accelerated versions, which can be used if LAMMPS +is built with the appropriate accelerated +package. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT. +

+

lj/cut/experimental/cuda,

- - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + +
nonehybridhybrid/overlayadp
airebobeckbodybop
bornborn/coul/longborn/coul/msmborn/coul/wolf
brownianbrownian/polybuckbuck/coul/cut
buck/coul/longbuck/coul/msmbuck/long/coul/longcolloid
combcomb3coul/cutcoul/debye
coul/dsfcoul/longcoul/msmcoul/wolf
dpddpd/tstatdsmceam
eam/alloyeam/fseimgauss
gaybernegran/hertz/historygran/hookegran/hooke/history
hbond/dreiding/ljhbond/dreiding/morsekimlcbop
line/ljlj/charmm/coul/charmmlj/charmm/coul/charmm/implicitlj/charmm/coul/long
lj/charmm/coul/msmlj/class2lj/class2/coul/cutlj/class2/coul/long
lj/cutlj/cut/coul/cutlj/cut/coul/debyelj/cut/coul/dsf
lj/cut/coul/longlj/cut/coul/msmlj/cut/dipole/cutlj/cut/dipole/long
lj/cut/tip4p/cutlj/cut/tip4p/longlj/expandlj/gromacs
lj/gromacs/coul/gromacslj/long/coul/longlj/long/dipole/longlj/long/tip4p/long
lj/smoothlj/smooth/linearlj96/cutlubricate
lubricate/polylubricateUlubricateU/polymeam
mie/cutmorsenb3b/harmonicnm/cut
nm/cut/coul/cutnm/cut/coul/longperi/epsperi/lps
peri/pmbperi/vesreaxrebo
resquaredsoftswtable
tersofftersoff/modtersoff/zbltip4p/cut
tip4p/longtri/ljyukawayukawa/colloid
zbl +
nonehybridhybrid/overlayadp (o)
airebo (o)beck (go)bodybop
born (go)born/coul/long (cgo)born/coul/msm (o)born/coul/wolf (go)
brownian (o)brownian/poly (o)buck (cgo)buck/coul/cut (cgo)
buck/coul/long (cgo)buck/coul/msm (o)buck/long/coul/long (o)colloid (go)
comb (o)comb3coul/cut (gko)coul/debye (go)
coul/dsf (go)coul/long (go)coul/msmcoul/wolf (o)
dpd (o)dpd/tstat (o)dsmceam (cgot)
eam/alloy (cgot)eam/fs (cgot)eim (o)gauss (go)
gayberne (gio)gran/hertz/history (o)gran/hooke (co)gran/hooke/history (o)
hbond/dreiding/lj (o)hbond/dreiding/morse (o)kimlcbop
line/lj (o)lj/charmm/coul/charmm (co)lj/charmm/coul/charmm/implicit (co)lj/charmm/coul/long (cgio)
lj/charmm/coul/msmlj/class2 (cgo)lj/class2/coul/cut (co)lj/class2/coul/long (cgo)
lj/cut (cgikot)lj/cut/coul/cut (cgko)lj/cut/coul/debye (cgo)lj/cut/coul/dsf (go)
lj/cut/coul/long (cgikot)lj/cut/coul/msm (go)lj/cut/dipole/cut (go)lj/cut/dipole/long
lj/cut/tip4p/cut (o)lj/cut/tip4p/long (ot)lj/expand (cgo)lj/gromacs (cgo)
lj/gromacs/coul/gromacs (co)lj/long/coul/long (o)lj/long/dipole/longlj/long/tip4p/long
lj/smooth (co)lj/smooth/linear (o)lj96/cut (cgo)lubricate (o)
lubricate/poly (o)lubricateUlubricateU/polymeam (o)
mie/cut (o)morse (cgot)nb3b/harmonic (o)nm/cut (o)
nm/cut/coul/cut (o)nm/cut/coul/long (o)peri/epsperi/lps (o)
peri/pmb (o)peri/vesreaxrebo (o)
resquared (go)soft (go)sw (cgo)table (gko)
tersoff (co)tersoff/mod (o)tersoff/zbl (o)tip4p/cut (o)
tip4p/long (o)tri/lj (o)yukawa (go)yukawa/colloid (go)
zbl (o)
-

These are pair styles contributed by users, which can be used if -LAMMPS is built with the appropriate +

These are additional pair styles in USER packages, which can be used +if LAMMPS is built with the appropriate package.

- - - - - - - -
awpmd/cutcoul/cut/softcoul/dielcoul/long/soft
eam/cdedipeff/cutgauss/cut
listlj/cut/coul/cut/softlj/cut/coul/long/softlj/cut/dipole/sf
lj/cut/softlj/cut/tip4p/long/softlj/sdklj/sdk/coul/long
lj/sdk/coul/msmlj/sfmeam/splinemeam/sw/spline
reax/csph/heatconductionsph/idealgassph/lj
sph/rhosumsph/taitwatersph/taitwater/morristersoff/table
tip4p/long/soft -
- -

These are accelerated pair styles, which can be used if LAMMPS is -built with the appropriate accelerated -package. -

-
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + +
adp/ompairebo/ompbeck/gpubeck/omp
born/coul/long/cudaborn/coul/long/gpuborn/coul/long/ompborn/coul/msm/omp
born/coul/wolf/gpuborn/coul/wolf/ompborn/gpuborn/omp
brownian/ompbrownian/poly/ompbuck/coul/cut/cudabuck/coul/cut/gpu
buck/coul/cut/ompbuck/coul/long/cudabuck/coul/long/gpubuck/coul/long/omp
buck/coul/msm/ompbuck/cudabuck/long/coul/long/ompbuck/gpu
buck/ompcolloid/gpucolloid/ompcomb/omp
coul/cut/gpucoul/cut/ompcoul/cut/soft/ompcoul/debye/gpu
coul/debye/ompcoul/diel/ompcoul/dsf/gpucoul/dsf/omp
coul/long/gpucoul/long/ompcoul/long/soft/ompcoul/msm/omp
coul/wolfcoul/cut/soft/ompcoul/long/soft/ompdpd/omp
dpd/tstat/ompeam/alloy/cudaeam/alloy/gpueam/alloy/omp
eam/alloy/opteam/cd/ompeam/cudaeam/fs/cuda
eam/fs/gpueam/fs/ompeam/fs/opteam/gpu
eam/ompeam/optedip/ompeim/omp
gauss/gpugauss/ompgayberne/gpugayberne/intel
gayberne/ompgran/hertz/history/ompgran/hooke/cudagran/hooke/history/omp
gran/hooke/omphbond/dreiding/lj/omphbond/dreiding/morse/ompline/lj/omp
lj/charmm/coul/charmm/cudalj/charmm/coul/charmm/omplj/charmm/coul/charmm/implicit/cudalj/charmm/coul/charmm/implicit/omp
lj/charmm/coul/long/cudalj/charmm/coul/long/gpulj/charmm/coul/long/intellj/charmm/coul/long/omp
lj/charmm/coul/long/softlj/charmm/coul/long/soft/omplj/class2/coul/cut/cudalj/class2/coul/cut/omp
lj/class2/coul/long/cudalj/class2/coul/long/gpulj/class2/coul/long/omplj/class2/coul/msm/omp
lj/class2/cudalj/class2/gpulj/class2/omplj/long/coul/long/omp
lj/cut/coul/cut/cudalj/cut/coul/cut/gpulj/cut/coul/cut/omplj/cut/coul/cut/soft/omp
lj/cut/coul/debye/cudalj/cut/coul/debye/gpulj/cut/coul/debye/omplj/cut/coul/dsf/gpu
lj/cut/coul/dsf/omplj/cut/coul/long/cudalj/cut/coul/long/gpulj/cut/coul/long/intel
lj/cut/coul/long/omplj/cut/coul/long/optlj/cut/coul/msm/gpulj/cut/coul/msm/opt
lj/cut/coul/long/soft/omplj/cut/cudalj/cut/dipole/cut/gpulj/cut/dipole/cut/omp
lj/cut/dipole/sf/gpulj/cut/dipole/sf/omplj/cut/experimental/cudalj/cut/gpu
lj/cut/intellj/cut/kklj/cut/omplj/cut/opt
lj/cut/soft/omplj/cut/tip4p/cut/omplj/cut/tip4p/long/omplj/cut/tip4p/long/opt
lj/cut/tip4p/long/soft/omplj/expand/cudalj/expand/gpulj/expand/omp
lj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omplj/gromacs/cudalj/gromacs/gpu
lj/gromacs/omplj/long/coul/long/optlj/sdk/gpulj/sdk/omp
lj/sdk/coul/long/gpulj/sdk/coul/long/omplj/sdk/coul/msm/omplj/sf/omp
lj/smooth/cudalj/smooth/omplj/smooth/linear/omplj96/cut/cuda
lj96/cut/gpulj96/cut/omplubricate/omplubricate/poly/omp
meam/spline/ompmie/cut/gpumorse/cudamorse/gpu
morse/ompmorse/optnb3b/harmonic/ompnm/cut/omp
nm/cut/coul/cut/ompnm/cut/coul/long/ompperi/lps/ompperi/pmb/omp
rebo/ompresquared/gpuresquared/ompsoft/gpu
soft/ompsw/cudasw/gpusw/omp
table/gputable/kktable/omptersoff/cuda
tersoff/omptersoff/mod/omptersoff/table/omptersoff/zbl/omp
tip4p/cut/omptip4p/long/omptip4p/long/soft/omptri/lj/omp
yukawa/gpuyukawa/ompyukawa/colloid/gpuyukawa/colloid/omp
zbl/omp +
awpmd/cutcoul/cut/soft (o)coul/diel (o)coul/long/soft (o)
eam/cd (o)edip (o)eff/cutgauss/cut
listlj/charmm/coul/long/soft (o)lj/cut/coul/cut/soft (o)lj/cut/coul/long/soft (o)
lj/cut/dipole/sf (go)lj/cut/soft (o)lj/cut/tip4p/long/soft (o)lj/sdk (go)
lj/sdk/coul/long (go)lj/sdk/coul/msm (o)lj/sf (o)meam/spline
meam/sw/splinereax/csph/heatconductionsph/idealgas
sph/ljsph/rhosumsph/taitwatersph/taitwater/morris
tersoff/table (o)tip4p/long/soft (o)
@@ -581,30 +523,25 @@ package.

Bond_style potentials

See the bond_style command for an overview of bond -potentials. Click on the style itself for a full description: +potentials. Click on the style itself for a full description. Some +of the styles have accelerated versions, which can be used if LAMMPS +is built with the appropriate accelerated +package. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT.

- - - + +
nonehybridclass2fene
fene/expandharmonicmorsenonlinear
quartictable +
nonehybridclass2 (o)fene (o)
fene/expand (o)harmonic (o)morse (o)nonlinear (o)
quartic (o)table (o)
-

These are bond styles contributed by users, which can be used if -LAMMPS is built with the appropriate +

These are additional bond styles in USER packages, which can be used +if LAMMPS is built with the appropriate package.

-
harmonic/shiftharmonic/shift/cut -
- -

These are accelerated bond styles, which can be used if LAMMPS is -built with the appropriate accelerated -package. -

-
- - -
class2/ompfene/ompfene/expand/ompharmonic/omp
harmonic/shift/ompharmonic/shift/cut/ompmorse/ompnonlinear/omp
quartic/omptable/omp +
harmonic/shift (o)harmonic/shift/cut (o)
@@ -612,31 +549,26 @@ package.

Angle_style potentials

See the angle_style command for an overview of -angle potentials. Click on the style itself for a full description: +angle potentials. Click on the style itself for a full description. +Some of the styles have accelerated versions, which can be used if +LAMMPS is built with the appropriate accelerated +package. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT.

- - - + +
nonehybridcharmmclass2
cosinecosine/deltacosine/periodiccosine/squared
harmonictable +
nonehybridcharmm (o)class2 (o)
cosine (o)cosine/delta (o)cosine/periodic (o)cosine/squared (o)
harmonic (o)table (o)
-

These are angle styles contributed by users, which can be used if -LAMMPS is built with the appropriate +

These are additional angle styles in USER packages, which can be used +if LAMMPS is built with the appropriate package.

- -
sdkcosine/shiftcosine/shift/expdipole
fourierfourier/simplequartic -
- -

These are accelerated angle styles, which can be used if LAMMPS is -built with the appropriate accelerated -package. -

-
- - - +
charmm/ompclass2/ompcosine/ompcosine/delta/omp
cosine/periodic/ompcosine/shift/ompcosine/shift/exp/ompcosine/squared/omp
dipole/ompfourier/ompfourier/simple/ompharmonic/ompquartic/omptable/omp +
cosine/shift (o)cosine/shift/exp (o)dipole (o)fourier (o)
fourier/simple (o)quartic (o)sdk
@@ -645,30 +577,24 @@ package.

See the dihedral_style command for an overview of dihedral potentials. Click on the style itself for a full -description: +description. Some of the styles have accelerated versions, which can +be used if LAMMPS is built with the appropriate accelerated +package. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT.

- - +
nonehybridcharmmclass2
harmonichelixmulti/harmonicopls +
nonehybridcharmm (o)class2 (o)
harmonic (o)helix (o)multi/harmonic (o)opls (o)
-

These are dihedral styles contributed by users, which can be used if -LAMMPS is built with the appropriate +

These are additional dihedral styles in USER packages, which can be +used if LAMMPS is built with the appropriate package.

- -
cosine/shift/expfouriernharmonicquadratic
table -
- -

These are accelerated dihedral styles, which can be used if LAMMPS is -built with the appropriate accelerated -package. -

-
- - - +
charmm/ompclass2/ompcosine/shift/exp/ompfourier/omp
harmonic/omphelix/ompmulti/harmonic/ompnharmonic/omp
opls/ompquadratic/omptable/omp +
cosine/shift/exp (o)fourier (o)nharmonic (o)quadratic (o)
table (o)
@@ -677,28 +603,23 @@ package.

See the improper_style command for an overview of improper potentials. Click on the style itself for a full -description: +description. Some of the styles have accelerated versions, which can +be used if LAMMPS is built with the appropriate accelerated +package. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT.

- - +
nonehybridclass2cvff
harmonicumbrella +
nonehybridclass2 (o)cvff (o)
harmonic (o)umbrella (o)
-

These are improper styles contributed by users, which can be used if -LAMMPS is built with the appropriate +

These are additional improper styles in USER packages, which can be +used if LAMMPS is built with the appropriate package.

-
cossqfourierring -
- -

These are accelerated improper styles, which can be used if LAMMPS is -built with the appropriate accelerated -package. -

-
- -
class2/ompcossq/ompcvff/ompfourier/omp
harmonic/ompring/ompumbrella/omp +
cossq (o)fourier (o)ring (o)
@@ -706,21 +627,17 @@ package.

Kspace solvers

See the kspace_style command for an overview of -Kspace solvers. Click on the style itself for a full description: +Kspace solvers. Click on the style itself for a full description. +Some of the styles have accelerated versions, which can be used if +LAMMPS is built with the appropriate accelerated +package. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT.

- - -
ewaldewald/dispmsmmsm/cg
pppmpppm/cgpppm/disppppm/disp/tip4p
pppm/tip4p -
- -

These are accelerated Kspace solvers, which can be used if LAMMPS is -built with the appropriate accelerated -package. -

-
- - + +
ewald/ompmsm/ompmsm/cg/omppppm/cuda
pppm/gpupppm/omppppm/cg/omppppm/tip4p/omp +
ewald (o)ewald/dispmsm (o)msm/cg (o)
pppm (cgo)pppm/cg (o)pppm/disppppm/disp/tip4p
pppm/tip4p (o)
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index f548837944..89885cf4bf 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -448,8 +448,9 @@ in the command's documentation. "write_dump"_write_dump.html, "write_restart"_write_restart.html :tb(c=6,ea=c) -These are commands contributed by users, which can be used if "LAMMPS -is built with the appropriate package"_Section_start.html#start_3. +These are additional commands in USER packages, which can be used if +"LAMMPS is built with the appropriate +package"_Section_start.html#start_3. "group2ndx"_group2ndx.html :tb(c=1,ea=c) @@ -457,13 +458,17 @@ is built with the appropriate package"_Section_start.html#start_3. Fix styles :h4 -See the "fix"_fix.html command for one-line descriptions -of each style or click on the style itself for a full description: +See the "fix"_fix.html command for one-line descriptions of each style +or click on the style itself for a full description. Some of the +styles have accelerated versions, which can be used if LAMMPS is built +with the "appropriate accelerated package"_Section_accelerate.html. +This is indicated by additional letters in parenthesis: c = USER-CUDA, +g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "adapt"_fix_adapt.html, -"addforce"_fix_addforce.html, +"addforce (c)"_fix_addforce.html, "append/atoms"_fix_append_atoms.html, -"aveforce"_fix_aveforce.html, +"aveforce (c)"_fix_aveforce.html, "ave/atom"_fix_ave_atom.html, "ave/correlate"_fix_ave_correlate.html, "ave/histo"_fix_ave_histo.html, @@ -479,41 +484,41 @@ of each style or click on the style itself for a full description: "drag"_fix_drag.html, "dt/reset"_fix_dt_reset.html, "efield"_fix_efield.html, -"enforce2d"_fix_enforce2d.html, +"enforce2d (c)"_fix_enforce2d.html, "evaporate"_fix_evaporate.html, "external"_fix_external.html, -"freeze"_fix_freeze.html, +"freeze (c)"_fix_freeze.html, "gcmc"_fix_gcmc.html, "gld"_fix_gld.html, -"gravity"_fix_gravity.html, +"gravity (co)"_fix_gravity.html, "heat"_fix_heat.html, "indent"_fix_indent.html, -"langevin"_fix_langevin.html, +"langevin (k)"_fix_langevin.html, "lineforce"_fix_lineforce.html, "momentum"_fix_momentum.html, "move"_fix_move.html, "msst"_fix_msst.html, "neb"_fix_neb.html, -"nph"_fix_nh.html, -"nphug"_fix_nphug.html, -"nph/asphere"_fix_nph_asphere.html, -"nph/sphere"_fix_nph_sphere.html, -"npt"_fix_nh.html, -"npt/asphere"_fix_npt_asphere.html, -"npt/sphere"_fix_npt_sphere.html, -"nve"_fix_nve.html, +"nph (o)"_fix_nh.html, +"nphug (o)"_fix_nphug.html, +"nph/asphere (o)"_fix_nph_asphere.html, +"nph/sphere (o)"_fix_nph_sphere.html, +"npt (co)"_fix_nh.html, +"npt/asphere (o)"_fix_npt_asphere.html, +"npt/sphere (o)"_fix_npt_sphere.html, +"nve (cko)"_fix_nve.html, "nve/asphere"_fix_nve_asphere.html, "nve/asphere/noforce"_fix_nve_asphere_noforce.html, "nve/body"_fix_nve_body.html, "nve/limit"_fix_nve_limit.html, "nve/line"_fix_nve_line.html, "nve/noforce"_fix_nve_noforce.html, -"nve/sphere"_fix_nve_sphere.html, +"nve/sphere (o)"_fix_nve_sphere.html, "nve/tri"_fix_nve_tri.html, -"nvt"_fix_nh.html, -"nvt/asphere"_fix_nvt_asphere.html, -"nvt/sllod"_fix_nvt_sllod.html, -"nvt/sphere"_fix_nvt_sphere.html, +"nvt (co)"_fix_nh.html, +"nvt/asphere (o)"_fix_nvt_asphere.html, +"nvt/sllod (o)"_fix_nvt_sllod.html, +"nvt/sphere (o)"_fix_nvt_sphere.html, "oneway"_fix_oneway.html, "orient/fcc"_fix_orient_fcc.html, "planeforce"_fix_planeforce.html, @@ -522,38 +527,38 @@ of each style or click on the style itself for a full description: "press/berendsen"_fix_press_berendsen.html, "print"_fix_print.html, "property/atom"_fix_property_atom.html, -"qeq/comb"_fix_qeq_comb.html, +"qeq/comb (o)"_fix_qeq_comb.html, "reax/bonds"_fix_reax_bonds.html, "recenter"_fix_recenter.html, "restrain"_fix_restrain.html, -"rigid"_fix_rigid.html, -"rigid/nph"_fix_rigid.html, -"rigid/npt"_fix_rigid.html, -"rigid/nve"_fix_rigid.html, -"rigid/nvt"_fix_rigid.html, -"rigid/small"_fix_rigid.html, +"rigid (o)"_fix_rigid.html, +"rigid/nph (o)"_fix_rigid.html, +"rigid/npt (o)"_fix_rigid.html, +"rigid/nve (o)"_fix_rigid.html, +"rigid/nvt (o)"_fix_rigid.html, +"rigid/small (o)"_fix_rigid.html, "rigid/small/nph"_fix_rigid.html, "rigid/small/npt"_fix_rigid.html, "rigid/small/nve"_fix_rigid.html, "rigid/small/nvt"_fix_rigid.html, -"setforce"_fix_setforce.html, -"shake"_fix_shake.html, +"setforce (c)"_fix_setforce.html, +"shake (c)"_fix_shake.html, "spring"_fix_spring.html, "spring/rg"_fix_spring_rg.html, "spring/self"_fix_spring_self.html, "srd"_fix_srd.html, "store/force"_fix_store_force.html, "store/state"_fix_store_state.html, -"temp/berendsen"_fix_temp_berendsen.html, +"temp/berendsen (c)"_fix_temp_berendsen.html, "temp/csvr"_fix_temp_csvr.html, -"temp/rescale"_fix_temp_rescale.html, +"temp/rescale (c)"_fix_temp_rescale.html, "thermal/conductivity"_fix_thermal_conductivity.html, "tmd"_fix_tmd.html, "ttm"_fix_ttm.html, "tune/kspace"_fix_tune_kspace.html, "vector"_fix_vector.html, "viscosity"_fix_viscosity.html, -"viscous"_fix_viscous.html, +"viscous (c)"_fix_viscous.html, "wall/colloid"_fix_wall.html, "wall/gran"_fix_wall_gran.html, "wall/harmonic"_fix_wall.html, @@ -565,7 +570,7 @@ of each style or click on the style itself for a full description: "wall/region"_fix_wall_region.html, "wall/srd"_fix_wall_srd.html :tb(c=8,ea=c) -These are fix styles contributed by users, which can be used if +These are additional fix styles in USER packages, which can be used if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. @@ -597,53 +602,17 @@ package"_Section_start.html#start_3. "ti/rs"_fix_ti_rs.html, "ti/spring"_fix_ti_spring.html :tb(c=6,ea=c) -These are accelerated fix styles, which can be used if LAMMPS is -built with the "appropriate accelerated -package"_Section_accelerate.html. - -"freeze/cuda"_fix_freeze.html, -"addforce/cuda"_fix_addforce.html, -"aveforce/cuda"_fix_aveforce.html, -"enforce2d/cuda"_fix_enforce2d.html, -"gravity/cuda"_fix_gravity.html, -"gravity/omp"_fix_gravity.html, -"nph/omp"_fix_nh.html, -"nphug/omp"_fix_nphug.html, -"nph/asphere/omp"_fix_nph_asphere.html, -"nph/sphere/omp"_fix_nph_sphere.html, -"npt/cuda"_fix_nh.html, -"npt/omp"_fix_nh.html, -"npt/asphere/omp"_fix_npt_asphere.html, -"npt/sphere/omp"_fix_npt_sphere.html, -"nve/cuda"_fix_nve.html, -"nve/kk"_fix_nve.html, -"nve/omp"_fix_nve.html, -"nve/sphere/omp"_fix_nve_sphere.html, -"nvt/cuda"_fix_nh.html, -"nvt/omp"_fix_nh.html, -"nvt/asphere/omp"_fix_nvt_asphere.html, -"nvt/sllod/omp"_fix_nvt_sllod.html, -"nvt/sphere/omp"_fix_nvt_sphere.html, -"qeq/comb/omp"_fix_qeq_comb.html, -"rigid/omp"_fix_rigid.html, -"rigid/nph/omp"_fix_rigid.html, -"rigid/npt/omp"_fix_rigid.html, -"rigid/nve/omp"_fix_rigid.html, -"rigid/nvt/omp"_fix_rigid.html, -"rigid/small/omp"_fix_rigid.html, -"setforce/cuda"_fix_setforce.html, -"shake/cuda"_fix_shake.html, -"temp/berendsen/cuda"_fix_temp_berendsen.html, -"temp/rescale/cuda"_fix_temp_rescale.html, -"temp/rescale/limit/cuda"_fix_temp_rescale.html, -"viscous/cuda"_fix_viscous.html :tb(c=6,ea=c) - :line Compute styles :h4 See the "compute"_compute.html command for one-line descriptions of -each style or click on the style itself for a full description: +each style or click on the style itself for a full description. Some +of the styles have accelerated versions, which can be used if LAMMPS +is built with the "appropriate accelerated +package"_Section_accelerate.html. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT. "angle/local"_compute_angle_local.html, "atom/molecule"_compute_atom_molecule.html, @@ -679,10 +648,10 @@ each style or click on the style itself for a full description: "msd/nongauss"_compute_msd_nongauss.html, "pair"_compute_pair.html, "pair/local"_compute_pair_local.html, -"pe"_compute_pe.html, +"pe (c)"_compute_pe.html, "pe/atom"_compute_pe_atom.html, "plasticity/atom"_compute_plasticity_atom.html, -"pressure"_compute_pressure.html, +"pressure (c)"_compute_pressure.html, "property/atom"_compute_property_atom.html, "property/local"_compute_property_local.html, "property/molecule"_compute_property_molecule.html, @@ -691,11 +660,11 @@ each style or click on the style itself for a full description: "reduce/region"_compute_reduce.html, "slice"_compute_slice.html, "stress/atom"_compute_stress_atom.html, -"temp"_compute_temp.html, +"temp (c)"_compute_temp.html, "temp/asphere"_compute_temp_asphere.html, "temp/com"_compute_temp_com.html, "temp/deform"_compute_temp_deform.html, -"temp/partial"_compute_temp_partial.html, +"temp/partial (c)"_compute_temp_partial.html, "temp/profile"_compute_temp_profile.html, "temp/ramp"_compute_temp_ramp.html, "temp/region"_compute_temp_region.html, @@ -704,8 +673,8 @@ each style or click on the style itself for a full description: "vacf"_compute_vacf.html, "voronoi/atom"_compute_voronoi_atom.html :tb(c=6,ea=c) -These are compute styles contributed by users, which can be used if -"LAMMPS is built with the appropriate +These are additional compute styles in USER packages, which can be +used if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. "ackland/atom"_compute_ackland_atom.html, @@ -721,146 +690,145 @@ package"_Section_start.html#start_3. "temp/region/eff"_compute_temp_region_eff.html, "temp/rotate"_compute_temp_rotate.html :tb(c=6,ea=c) -These are accelerated compute styles, which can be used if LAMMPS is -built with the "appropriate accelerated -package"_Section_accelerate.html. - -"pe/cuda"_compute_pe.html, -"pressure/cuda"_compute_pressure.html, -"temp/cuda"_compute_temp.html, -"temp/partial/cuda"_compute_temp_partial.html :tb(c=6,ea=c) - :line Pair_style potentials :h4 See the "pair_style"_pair_style.html command for an overview of pair -potentials. Click on the style itself for a full description: +potentials. Click on the style itself for a full description. Many +of the styles have accelerated versions, which can be used if LAMMPS +is built with the "appropriate accelerated +package"_Section_accelerate.html. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT. + +"lj/cut/experimental/cuda"_pair_lj.html, "none"_pair_none.html, "hybrid"_pair_hybrid.html, "hybrid/overlay"_pair_hybrid.html, -"adp"_pair_adp.html, -"airebo"_pair_airebo.html, -"beck"_pair_beck.html, +"adp (o)"_pair_adp.html, +"airebo (o)"_pair_airebo.html, +"beck (go)"_pair_beck.html, "body"_pair_body.html, "bop"_pair_bop.html, -"born"_pair_born.html, -"born/coul/long"_pair_born.html, -"born/coul/msm"_pair_born.html, -"born/coul/wolf"_pair_born.html, -"brownian"_pair_brownian.html, -"brownian/poly"_pair_brownian.html, -"buck"_pair_buck.html, -"buck/coul/cut"_pair_buck.html, -"buck/coul/long"_pair_buck.html, -"buck/coul/msm"_pair_buck.html, -"buck/long/coul/long"_pair_buck_long.html, -"colloid"_pair_colloid.html, -"comb"_pair_comb.html, +"born (go)"_pair_born.html, +"born/coul/long (cgo)"_pair_born.html, +"born/coul/msm (o)"_pair_born.html, +"born/coul/wolf (go)"_pair_born.html, +"brownian (o)"_pair_brownian.html, +"brownian/poly (o)"_pair_brownian.html, +"buck (cgo)"_pair_buck.html, +"buck/coul/cut (cgo)"_pair_buck.html, +"buck/coul/long (cgo)"_pair_buck.html, +"buck/coul/msm (o)"_pair_buck.html, +"buck/long/coul/long (o)"_pair_buck_long.html, +"colloid (go)"_pair_colloid.html, +"comb (o)"_pair_comb.html, "comb3"_pair_comb.html, -"coul/cut"_pair_coul.html, -"coul/debye"_pair_coul.html, -"coul/dsf"_pair_coul.html, -"coul/long"_pair_coul.html, +"coul/cut (gko)"_pair_coul.html, +"coul/debye (go)"_pair_coul.html, +"coul/dsf (go)"_pair_coul.html, +"coul/long (go)"_pair_coul.html, "coul/msm"_pair_coul.html, -"coul/wolf"_pair_coul.html, -"dpd"_pair_dpd.html, -"dpd/tstat"_pair_dpd.html, +"coul/wolf (o)"_pair_coul.html, +"dpd (o)"_pair_dpd.html, +"dpd/tstat (o)"_pair_dpd.html, "dsmc"_pair_dsmc.html, -"eam"_pair_eam.html, -"eam/alloy"_pair_eam.html, -"eam/fs"_pair_eam.html, -"eim"_pair_eim.html, -"gauss"_pair_gauss.html, -"gayberne"_pair_gayberne.html, -"gran/hertz/history"_pair_gran.html, -"gran/hooke"_pair_gran.html, -"gran/hooke/history"_pair_gran.html, -"hbond/dreiding/lj"_pair_hbond_dreiding.html, -"hbond/dreiding/morse"_pair_hbond_dreiding.html, +"eam (cgot)"_pair_eam.html, +"eam/alloy (cgot)"_pair_eam.html, +"eam/fs (cgot)"_pair_eam.html, +"eim (o)"_pair_eim.html, +"gauss (go)"_pair_gauss.html, +"gayberne (gio)"_pair_gayberne.html, +"gran/hertz/history (o)"_pair_gran.html, +"gran/hooke (co)"_pair_gran.html, +"gran/hooke/history (o)"_pair_gran.html, +"hbond/dreiding/lj (o)"_pair_hbond_dreiding.html, +"hbond/dreiding/morse (o)"_pair_hbond_dreiding.html, "kim"_pair_kim.html, "lcbop"_pair_lcbop.html, -"line/lj"_pair_line_lj.html, -"lj/charmm/coul/charmm"_pair_charmm.html, -"lj/charmm/coul/charmm/implicit"_pair_charmm.html, -"lj/charmm/coul/long"_pair_charmm.html, +"line/lj (o)"_pair_line_lj.html, +"lj/charmm/coul/charmm (co)"_pair_charmm.html, +"lj/charmm/coul/charmm/implicit (co)"_pair_charmm.html, +"lj/charmm/coul/long (cgio)"_pair_charmm.html, "lj/charmm/coul/msm"_pair_charmm.html, -"lj/class2"_pair_class2.html, -"lj/class2/coul/cut"_pair_class2.html, -"lj/class2/coul/long"_pair_class2.html, -"lj/cut"_pair_lj.html, -"lj/cut/coul/cut"_pair_lj.html, -"lj/cut/coul/debye"_pair_lj.html, -"lj/cut/coul/dsf"_pair_lj.html, -"lj/cut/coul/long"_pair_lj.html, -"lj/cut/coul/msm"_pair_lj.html, -"lj/cut/dipole/cut"_pair_dipole.html, +"lj/class2 (cgo)"_pair_class2.html, +"lj/class2/coul/cut (co)"_pair_class2.html, +"lj/class2/coul/long (cgo)"_pair_class2.html, +"lj/cut (cgikot)"_pair_lj.html, +"lj/cut/coul/cut (cgko)"_pair_lj.html, +"lj/cut/coul/debye (cgo)"_pair_lj.html, +"lj/cut/coul/dsf (go)"_pair_lj.html, +"lj/cut/coul/long (cgikot)"_pair_lj.html, +"lj/cut/coul/msm (go)"_pair_lj.html, +"lj/cut/dipole/cut (go)"_pair_dipole.html, "lj/cut/dipole/long"_pair_dipole.html, -"lj/cut/tip4p/cut"_pair_lj.html, -"lj/cut/tip4p/long"_pair_lj.html, -"lj/expand"_pair_lj_expand.html, -"lj/gromacs"_pair_gromacs.html, -"lj/gromacs/coul/gromacs"_pair_gromacs.html, -"lj/long/coul/long"_pair_lj_long.html, +"lj/cut/tip4p/cut (o)"_pair_lj.html, +"lj/cut/tip4p/long (ot)"_pair_lj.html, +"lj/expand (cgo)"_pair_lj_expand.html, +"lj/gromacs (cgo)"_pair_gromacs.html, +"lj/gromacs/coul/gromacs (co)"_pair_gromacs.html, +"lj/long/coul/long (o)"_pair_lj_long.html, "lj/long/dipole/long"_pair_dipole.html, "lj/long/tip4p/long"_pair_lj_long.html, -"lj/smooth"_pair_lj_smooth.html, -"lj/smooth/linear"_pair_lj_smooth_linear.html, -"lj96/cut"_pair_lj96.html, -"lubricate"_pair_lubricate.html, -"lubricate/poly"_pair_lubricate.html, +"lj/smooth (co)"_pair_lj_smooth.html, +"lj/smooth/linear (o)"_pair_lj_smooth_linear.html, +"lj96/cut (cgo)"_pair_lj96.html, +"lubricate (o)"_pair_lubricate.html, +"lubricate/poly (o)"_pair_lubricate.html, "lubricateU"_pair_lubricateU.html, "lubricateU/poly"_pair_lubricateU.html, -"meam"_pair_meam.html, -"mie/cut"_pair_mie.html, -"morse"_pair_morse.html, -"nb3b/harmonic"_pair_nb3b_harmonic.html, -"nm/cut"_pair_nm.html, -"nm/cut/coul/cut"_pair_nm.html, -"nm/cut/coul/long"_pair_nm.html, +"meam (o)"_pair_meam.html, +"mie/cut (o)"_pair_mie.html, +"morse (cgot)"_pair_morse.html, +"nb3b/harmonic (o)"_pair_nb3b_harmonic.html, +"nm/cut (o)"_pair_nm.html, +"nm/cut/coul/cut (o)"_pair_nm.html, +"nm/cut/coul/long (o)"_pair_nm.html, "peri/eps"_pair_peri.html, -"peri/lps"_pair_peri.html, -"peri/pmb"_pair_peri.html, +"peri/lps (o)"_pair_peri.html, +"peri/pmb (o)"_pair_peri.html, "peri/ves"_pair_peri.html, "reax"_pair_reax.html, -"rebo"_pair_airebo.html, -"resquared"_pair_resquared.html, -"soft"_pair_soft.html, -"sw"_pair_sw.html, -"table"_pair_table.html, -"tersoff"_pair_tersoff.html, -"tersoff/mod"_pair_tersoff_mod.html, -"tersoff/zbl"_pair_tersoff_zbl.html, -"tip4p/cut"_pair_coul.html, -"tip4p/long"_pair_coul.html, -"tri/lj"_pair_tri_lj.html, -"yukawa"_pair_yukawa.html, -"yukawa/colloid"_pair_yukawa_colloid.html, -"zbl"_pair_zbl.html :tb(c=4,ea=c) +"rebo (o)"_pair_airebo.html, +"resquared (go)"_pair_resquared.html, +"soft (go)"_pair_soft.html, +"sw (cgo)"_pair_sw.html, +"table (gko)"_pair_table.html, +"tersoff (co)"_pair_tersoff.html, +"tersoff/mod (o)"_pair_tersoff_mod.html, +"tersoff/zbl (o)"_pair_tersoff_zbl.html, +"tip4p/cut (o)"_pair_coul.html, +"tip4p/long (o)"_pair_coul.html, +"tri/lj (o)"_pair_tri_lj.html, +"yukawa (go)"_pair_yukawa.html, +"yukawa/colloid (go)"_pair_yukawa_colloid.html, +"zbl (o)"_pair_zbl.html :tb(c=4,ea=c) -These are pair styles contributed by users, which can be used if -"LAMMPS is built with the appropriate +These are additional pair styles in USER packages, which can be used +if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. "awpmd/cut"_pair_awpmd.html, -"coul/cut/soft"_pair_lj_soft.html, -"coul/diel"_pair_coul_diel.html, -"coul/long/soft"_pair_lj_soft.html, -"eam/cd"_pair_eam.html, -"edip"_pair_edip.html, +"coul/cut/soft (o)"_pair_lj_soft.html, +"coul/diel (o)"_pair_coul_diel.html, +"coul/long/soft (o)"_pair_lj_soft.html, +"eam/cd (o)"_pair_eam.html, +"edip (o)"_pair_edip.html, "eff/cut"_pair_eff.html, "gauss/cut"_pair_gauss.html, "list"_pair_list.html, -"lj/cut/coul/cut/soft"_pair_lj_soft.html, -"lj/cut/coul/long/soft"_pair_lj_soft.html, -"lj/cut/dipole/sf"_pair_dipole.html, -"lj/cut/soft"_pair_lj_soft.html, -"lj/cut/tip4p/long/soft"_pair_lj_soft.html, -"lj/sdk"_pair_sdk.html, -"lj/sdk/coul/long"_pair_sdk.html, -"lj/sdk/coul/msm"_pair_sdk.html, -"lj/sf"_pair_lj_sf.html, +"lj/charmm/coul/long/soft (o)"_pair_charmm.html, +"lj/cut/coul/cut/soft (o)"_pair_lj_soft.html, +"lj/cut/coul/long/soft (o)"_pair_lj_soft.html, +"lj/cut/dipole/sf (go)"_pair_dipole.html, +"lj/cut/soft (o)"_pair_lj_soft.html, +"lj/cut/tip4p/long/soft (o)"_pair_lj_soft.html, +"lj/sdk (go)"_pair_sdk.html, +"lj/sdk/coul/long (go)"_pair_sdk.html, +"lj/sdk/coul/msm (o)"_pair_sdk.html, +"lj/sf (o)"_pair_lj_sf.html, "meam/spline"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, "reax/c"_pair_reax_c.html, @@ -870,287 +838,73 @@ package"_Section_start.html#start_3. "sph/rhosum"_pair_sph_rhosum.html, "sph/taitwater"_pair_sph_taitwater.html, "sph/taitwater/morris"_pair_sph_taitwater_morris.html, -"tersoff/table"_pair_tersoff.html, -"tip4p/long/soft"_pair_lj_soft.html :tb(c=4,ea=c) - -These are accelerated pair styles, which can be used if LAMMPS is -built with the "appropriate accelerated -package"_Section_accelerate.html. - -"adp/omp"_pair_adp.html, -"airebo/omp"_pair_airebo.html, -"beck/gpu"_pair_beck.html, -"beck/omp"_pair_beck.html, -"born/coul/long/cuda"_pair_born.html, -"born/coul/long/gpu"_pair_born.html, -"born/coul/long/omp"_pair_born.html, -"born/coul/msm/omp"_pair_born.html, -"born/coul/wolf/gpu"_pair_born.html, -"born/coul/wolf/omp"_pair_born.html, -"born/gpu"_pair_born.html, -"born/omp"_pair_born.html, -"brownian/omp"_pair_brownian.html, -"brownian/poly/omp"_pair_brownian.html, -"buck/coul/cut/cuda"_pair_buck.html, -"buck/coul/cut/gpu"_pair_buck.html, -"buck/coul/cut/omp"_pair_buck.html, -"buck/coul/long/cuda"_pair_buck.html, -"buck/coul/long/gpu"_pair_buck.html, -"buck/coul/long/omp"_pair_buck.html, -"buck/coul/msm/omp"_pair_buck.html, -"buck/cuda"_pair_buck.html, -"buck/long/coul/long/omp"_pair_buck_long.html, -"buck/gpu"_pair_buck.html, -"buck/omp"_pair_buck.html, -"colloid/gpu"_pair_colloid.html, -"colloid/omp"_pair_colloid.html, -"comb/omp"_pair_comb.html, -"coul/cut/gpu"_pair_coul.html, -"coul/cut/omp"_pair_coul.html, -"coul/cut/soft/omp"_pair_lj_soft.html, -"coul/debye/gpu"_pair_coul.html, -"coul/debye/omp"_pair_coul.html, -"coul/diel/omp"_pair_diel.html, -"coul/dsf/gpu"_pair_coul.html, -"coul/dsf/omp"_pair_coul.html, -"coul/long/gpu"_pair_coul.html, -"coul/long/omp"_pair_coul.html, -"coul/long/soft/omp"_pair_lj_soft.html, -"coul/msm/omp"_pair_coul.html, -"coul/wolf"_pair_coul.html, -"coul/cut/soft/omp"_pair_lj_soft.html, -"coul/long/soft/omp"_pair_lj_soft.html, -"dpd/omp"_pair_dpd.html, -"dpd/tstat/omp"_pair_dpd.html, -"eam/alloy/cuda"_pair_eam.html, -"eam/alloy/gpu"_pair_eam.html, -"eam/alloy/omp"_pair_eam.html, -"eam/alloy/opt"_pair_eam.html, -"eam/cd/omp"_pair_eam.html, -"eam/cuda"_pair_eam.html, -"eam/fs/cuda"_pair_eam.html, -"eam/fs/gpu"_pair_eam.html, -"eam/fs/omp"_pair_eam.html, -"eam/fs/opt"_pair_eam.html, -"eam/gpu"_pair_eam.html, -"eam/omp"_pair_eam.html, -"eam/opt"_pair_eam.html, -"edip/omp"_pair_edip.html, -"eim/omp"_pair_eim.html, -"gauss/gpu"_pair_gauss.html, -"gauss/omp"_pair_gauss.html, -"gayberne/gpu"_pair_gayberne.html, -"gayberne/intel"_pair_gayberne.html, -"gayberne/omp"_pair_gayberne.html, -"gran/hertz/history/omp"_pair_gran.html, -"gran/hooke/cuda"_pair_gran.html, -"gran/hooke/history/omp"_pair_gran.html, -"gran/hooke/omp"_pair_gran.html, -"hbond/dreiding/lj/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/omp"_pair_charmm.html, -"lj/charmm/coul/charmm/implicit/cuda"_pair_charmm.html, -"lj/charmm/coul/charmm/implicit/omp"_pair_charmm.html, -"lj/charmm/coul/long/cuda"_pair_charmm.html, -"lj/charmm/coul/long/gpu"_pair_charmm.html, -"lj/charmm/coul/long/intel"_pair_charmm.html, -"lj/charmm/coul/long/omp"_pair_charmm.html, -"lj/charmm/coul/long/soft"_pair_lj_soft.html, -"lj/charmm/coul/long/soft/omp"_pair_lj_soft.html, -"lj/class2/coul/cut/cuda"_pair_class2.html, -"lj/class2/coul/cut/omp"_pair_class2.html, -"lj/class2/coul/long/cuda"_pair_class2.html, -"lj/class2/coul/long/gpu"_pair_class2.html, -"lj/class2/coul/long/omp"_pair_class2.html, -"lj/class2/coul/msm/omp"_pair_class2.html, -"lj/class2/cuda"_pair_class2.html, -"lj/class2/gpu"_pair_class2.html, -"lj/class2/omp"_pair_class2.html, -"lj/long/coul/long/omp"_pair_lj_long.html, -"lj/cut/coul/cut/cuda"_pair_lj.html, -"lj/cut/coul/cut/gpu"_pair_lj.html, -"lj/cut/coul/cut/omp"_pair_lj.html, -"lj/cut/coul/cut/soft/omp"_pair_lj_soft.html, -"lj/cut/coul/debye/cuda"_pair_lj.html, -"lj/cut/coul/debye/gpu"_pair_lj.html, -"lj/cut/coul/debye/omp"_pair_lj.html, -"lj/cut/coul/dsf/gpu"_pair_lj.html, -"lj/cut/coul/dsf/omp"_pair_lj.html, -"lj/cut/coul/long/cuda"_pair_lj.html, -"lj/cut/coul/long/gpu"_pair_lj.html, -"lj/cut/coul/long/intel"_pair_lj.html, -"lj/cut/coul/long/omp"_pair_lj.html, -"lj/cut/coul/long/opt"_pair_lj.html, -"lj/cut/coul/msm/gpu"_pair_lj.html, -"lj/cut/coul/msm/opt"_pair_lj.html, -"lj/cut/coul/long/soft/omp"_pair_lj_soft.html, -"lj/cut/cuda"_pair_lj.html, -"lj/cut/dipole/cut/gpu"_pair_dipole.html, -"lj/cut/dipole/cut/omp"_pair_dipole.html, -"lj/cut/dipole/sf/gpu"_pair_dipole.html, -"lj/cut/dipole/sf/omp"_pair_dipole.html, -"lj/cut/experimental/cuda"_pair_lj.html, -"lj/cut/gpu"_pair_lj.html, -"lj/cut/intel"_pair_lj.html, -"lj/cut/kk"_pair_lj.html, -"lj/cut/omp"_pair_lj.html, -"lj/cut/opt"_pair_lj.html, -"lj/cut/soft/omp"_pair_lj_soft.html, -"lj/cut/tip4p/cut/omp"_pair_lj.html, -"lj/cut/tip4p/long/omp"_pair_lj.html, -"lj/cut/tip4p/long/opt"_pair_lj.html, -"lj/cut/tip4p/long/soft/omp"_pair_lj_soft.html, -"lj/expand/cuda"_pair_lj_expand.html, -"lj/expand/gpu"_pair_lj_expand.html, -"lj/expand/omp"_pair_lj_expand.html, -"lj/gromacs/coul/gromacs/cuda"_pair_gromacs.html, -"lj/gromacs/coul/gromacs/omp"_pair_gromacs.html, -"lj/gromacs/cuda"_pair_gromacs.html, -"lj/gromacs/gpu"_pair_gromacs.html, -"lj/gromacs/omp"_pair_gromacs.html, -"lj/long/coul/long/opt"_pair_lj_long.html, -"lj/sdk/gpu"_pair_sdk.html, -"lj/sdk/omp"_pair_sdk.html, -"lj/sdk/coul/long/gpu"_pair_sdk.html, -"lj/sdk/coul/long/omp"_pair_sdk.html, -"lj/sdk/coul/msm/omp"_pair_sdk.html, -"lj/sf/omp"_pair_lj_sf.html, -"lj/smooth/cuda"_pair_lj_smooth.html, -"lj/smooth/omp"_pair_lj_smooth.html, -"lj/smooth/linear/omp"_pair_lj_smooth_linear.html, -"lj96/cut/cuda"_pair_lj96.html, -"lj96/cut/gpu"_pair_lj96.html, -"lj96/cut/omp"_pair_lj96.html, -"lubricate/omp"_pair_lubricate.html, -"lubricate/poly/omp"_pair_lubricate.html, -"meam/spline/omp"_pair_meam_spline.html, -"mie/cut/gpu"_pair_mie.html, -"morse/cuda"_pair_morse.html, -"morse/gpu"_pair_morse.html, -"morse/omp"_pair_morse.html, -"morse/opt"_pair_morse.html, -"nb3b/harmonic/omp"_pair_nb3b_harmonic.html, -"nm/cut/omp"_pair_nm.html, -"nm/cut/coul/cut/omp"_pair_nm.html, -"nm/cut/coul/long/omp"_pair_nm.html, -"peri/lps/omp"_pair_peri.html, -"peri/pmb/omp"_pair_peri.html, -"rebo/omp"_pair_airebo.html, -"resquared/gpu"_pair_resquared.html, -"resquared/omp"_pair_resquared.html, -"soft/gpu"_pair_soft.html, -"soft/omp"_pair_soft.html, -"sw/cuda"_pair_sw.html, -"sw/gpu"_pair_sw.html, -"sw/omp"_pair_sw.html, -"table/gpu"_pair_table.html, -"table/kk"_pair_table.html, -"table/omp"_pair_table.html, -"tersoff/cuda"_pair_tersoff.html, -"tersoff/omp"_pair_tersoff.html, -"tersoff/mod/omp"_pair_tersoff_mod.html, -"tersoff/table/omp"_pair_tersoff.html, -"tersoff/zbl/omp"_pair_tersoff_zbl.html, -"tip4p/cut/omp"_pair_coul.html, -"tip4p/long/omp"_pair_coul.html, -"tip4p/long/soft/omp"_pair_lj_soft.html, -"tri/lj/omp"_pair_tri_lj.html, -"yukawa/gpu"_pair_yukawa.html, -"yukawa/omp"_pair_yukawa.html, -"yukawa/colloid/gpu"_pair_yukawa_colloid.html, -"yukawa/colloid/omp"_pair_yukawa_colloid.html, -"zbl/omp"_pair_zbl.html :tb(c=4,ea=c) +"tersoff/table (o)"_pair_tersoff.html, +"tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c) :line Bond_style potentials :h4 See the "bond_style"_bond_style.html command for an overview of bond -potentials. Click on the style itself for a full description: +potentials. Click on the style itself for a full description. Some +of the styles have accelerated versions, which can be used if LAMMPS +is built with the "appropriate accelerated +package"_Section_accelerate.html. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT. "none"_bond_none.html, "hybrid"_bond_hybrid.html, -"class2"_bond_class2.html, -"fene"_bond_fene.html, -"fene/expand"_bond_fene_expand.html, -"harmonic"_bond_harmonic.html, -"morse"_bond_morse.html, -"nonlinear"_bond_nonlinear.html, -"quartic"_bond_quartic.html, -"table"_bond_table.html :tb(c=4,ea=c,w=100) +"class2 (o)"_bond_class2.html, +"fene (o)"_bond_fene.html, +"fene/expand (o)"_bond_fene_expand.html, +"harmonic (o)"_bond_harmonic.html, +"morse (o)"_bond_morse.html, +"nonlinear (o)"_bond_nonlinear.html, +"quartic (o)"_bond_quartic.html, +"table (o)"_bond_table.html :tb(c=4,ea=c) -These are bond styles contributed by users, which can be used if -"LAMMPS is built with the appropriate +These are additional bond styles in USER packages, which can be used +if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. -"harmonic/shift"_bond_harmonic_shift.html, -"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) +"harmonic/shift (o)"_bond_harmonic_shift.html, +"harmonic/shift/cut (o)"_bond_harmonic_shift_cut.html :tb(c=4,ea=c) :line Angle_style potentials :h4 See the "angle_style"_angle_style.html command for an overview of -angle potentials. Click on the style itself for a full description: +angle potentials. Click on the style itself for a full description. +Some of the styles have accelerated versions, which can be used if +LAMMPS is built with the "appropriate accelerated +package"_Section_accelerate.html. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT. "none"_angle_none.html, "hybrid"_angle_hybrid.html, -"charmm"_angle_charmm.html, -"class2"_angle_class2.html, -"cosine"_angle_cosine.html, -"cosine/delta"_angle_cosine_delta.html, -"cosine/periodic"_angle_cosine_periodic.html, -"cosine/squared"_angle_cosine_squared.html, -"harmonic"_angle_harmonic.html, -"table"_angle_table.html :tb(c=4,ea=c,w=100) +"charmm (o)"_angle_charmm.html, +"class2 (o)"_angle_class2.html, +"cosine (o)"_angle_cosine.html, +"cosine/delta (o)"_angle_cosine_delta.html, +"cosine/periodic (o)"_angle_cosine_periodic.html, +"cosine/squared (o)"_angle_cosine_squared.html, +"harmonic (o)"_angle_harmonic.html, +"table (o)"_angle_table.html :tb(c=4,ea=c) -These are angle styles contributed by users, which can be used if -"LAMMPS is built with the appropriate +These are additional angle styles in USER packages, which can be used +if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. -"sdk"_angle_sdk.html, -"cosine/shift"_angle_cosine_shift.html, -"cosine/shift/exp"_angle_cosine_shift_exp.html, -"dipole"_angle_dipole.html, -"fourier"_angle_fourier.html, -"fourier/simple"_angle_fourier_simple.html, -"quartic"_angle_quartic.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, -"dipole/omp"_angle_dipole.html -"fourier/omp"_angle_fourier.html, -"fourier/simple/omp"_angle_fourier_simple.html, -"harmonic/omp"_angle_harmonic.html, -"quartic/omp"_angle_quartic.html -"table/omp"_angle_table.html :tb(c=4,ea=c,w=100) +"cosine/shift (o)"_angle_cosine_shift.html, +"cosine/shift/exp (o)"_angle_cosine_shift_exp.html, +"dipole (o)"_angle_dipole.html, +"fourier (o)"_angle_fourier.html, +"fourier/simple (o)"_angle_fourier_simple.html, +"quartic (o)"_angle_quartic.html, +"sdk"_angle_sdk.html :tb(c=4,ea=c) :line @@ -1158,42 +912,30 @@ Dihedral_style potentials :h4 See the "dihedral_style"_dihedral_style.html command for an overview of dihedral potentials. Click on the style itself for a full -description: +description. Some of the styles have accelerated versions, which can +be used if LAMMPS is built with the "appropriate accelerated +package"_Section_accelerate.html. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT. "none"_dihedral_none.html, "hybrid"_dihedral_hybrid.html, -"charmm"_dihedral_charmm.html, -"class2"_dihedral_class2.html, -"harmonic"_dihedral_harmonic.html, -"helix"_dihedral_helix.html, -"multi/harmonic"_dihedral_multi_harmonic.html, -"opls"_dihedral_opls.html :tb(c=4,ea=c,w=100) +"charmm (o)"_dihedral_charmm.html, +"class2 (o)"_dihedral_class2.html, +"harmonic (o)"_dihedral_harmonic.html, +"helix (o)"_dihedral_helix.html, +"multi/harmonic (o)"_dihedral_multi_harmonic.html, +"opls (o)"_dihedral_opls.html :tb(c=4,ea=c) -These are dihedral styles contributed by users, which can be used if -"LAMMPS is built with the appropriate +These are additional dihedral styles in USER packages, which can be +used if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. -"cosine/shift/exp"_dihedral_cosine_shift_exp.html, -"fourier"_dihedral_fourier.html, -"nharmonic"_dihedral_nharmonic.html, -"quadratic"_dihedral_quadratic.html, -"table"_dihedral_table.html :tb(c=4,ea=c) - -These are accelerated dihedral styles, which can be used if LAMMPS is -built with the "appropriate accelerated -package"_Section_accelerate.html. - -"charmm/omp"_dihedral_charmm.html, -"class2/omp"_dihedral_class2.html, -"cosine/shift/exp/omp"_dihedral_cosine_shift_exp.html, -"fourier/omp"_dihedral_fourier.html, -"harmonic/omp"_dihedral_harmonic.html, -"helix/omp"_dihedral_helix.html, -"multi/harmonic/omp"_dihedral_multi_harmonic.html, -"nharmonic/omp"_dihedral_nharmonic.html, -"opls/omp"_dihedral_opls.html -"quadratic/omp"_dihedral_quadratic.html, -"table/omp"_dihedral_table.html :tb(c=4,ea=c,w=100) +"cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html, +"fourier (o)"_dihedral_fourier.html, +"nharmonic (o)"_dihedral_nharmonic.html, +"quadratic (o)"_dihedral_quadratic.html, +"table (o)"_dihedral_table.html :tb(c=4,ea=c) :line @@ -1201,61 +943,45 @@ Improper_style potentials :h4 See the "improper_style"_improper_style.html command for an overview of improper potentials. Click on the style itself for a full -description: +description. Some of the styles have accelerated versions, which can +be used if LAMMPS is built with the "appropriate accelerated +package"_Section_accelerate.html. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT. "none"_improper_none.html, "hybrid"_improper_hybrid.html, -"class2"_improper_class2.html, -"cvff"_improper_cvff.html, -"harmonic"_improper_harmonic.html, -"umbrella"_improper_umbrella.html :tb(c=4,ea=c,w=100) +"class2 (o)"_improper_class2.html, +"cvff (o)"_improper_cvff.html, +"harmonic (o)"_improper_harmonic.html, +"umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c) -These are improper styles contributed by users, which can be used if -"LAMMPS is built with the appropriate +These are additional improper styles in USER packages, which can be +used if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. -"cossq"_improper_cossq.html, -"fourier"_improper_fourier.html, -"ring"_improper_ring.html :tb(c=4,ea=c) - -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, -"cossq/omp"_improper_cossq.html, -"cvff/omp"_improper_cvff.html, -"fourier/omp"_improper_fourier.html, -"harmonic/omp"_improper_harmonic.html, -"ring/omp"_improper_ring.html, -"umbrella/omp"_improper_umbrella.html :tb(c=4,ea=c,w=100) +"cossq (o)"_improper_cossq.html, +"fourier (o)"_improper_fourier.html, +"ring (o)"_improper_ring.html :tb(c=4,ea=c) :line Kspace solvers :h4 See the "kspace_style"_kspace_style.html command for an overview of -Kspace solvers. Click on the style itself for a full description: +Kspace solvers. Click on the style itself for a full description. +Some of the styles have accelerated versions, which can be used if +LAMMPS is built with the "appropriate accelerated +package"_Section_accelerate.html. This is indicated by additional +letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k = +KOKKOS, o = USER-OMP, t = OPT. -"ewald"_kspace_style.html, +"ewald (o)"_kspace_style.html, "ewald/disp"_kspace_style.html, -"msm"_kspace_style.html, -"msm/cg"_kspace_style.html, -"pppm"_kspace_style.html, -"pppm/cg"_kspace_style.html, +"msm (o)"_kspace_style.html, +"msm/cg (o)"_kspace_style.html, +"pppm (cgo)"_kspace_style.html, +"pppm/cg (o)"_kspace_style.html, "pppm/disp"_kspace_style.html, "pppm/disp/tip4p"_kspace_style.html, -"pppm/tip4p"_kspace_style.html :tb(c=4,ea=c,w=100) - -These are accelerated Kspace solvers, which can be used if LAMMPS is -built with the "appropriate accelerated -package"_Section_accelerate.html. - -"ewald/omp"_kspace_style.html, -"msm/omp"_kspace_style.html, -"msm/cg/omp"_kspace_style.html, -"pppm/cuda"_kspace_style.html, -"pppm/gpu"_kspace_style.html, -"pppm/omp"_kspace_style.html, -"pppm/cg/omp"_kspace_style.html, -"pppm/tip4p/omp"_kspace_style.html :tb(c=4,ea=c) +"pppm/tip4p (o)"_kspace_style.html :tb(c=4,ea=c) diff --git a/doc/atom_style.html b/doc/atom_style.html index 0b606843af..96fd99a3c3 100644 --- a/doc/atom_style.html +++ b/doc/atom_style.html @@ -16,7 +16,7 @@ 
atom_style style args
+ 
  args = none for any style except body and hybrid
   body args = bstyle bstyle-args
     bstyle = style of body particles
@@ -26,9 +26,9 @@
     template-ID = ID of molecule template specified in a separate molecule command
   hybrid args = list of one or more sub-styles, each with their args
-

accelerated styles (with same args): -

-

Examples:

@@ -215,9 +215,10 @@ accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues.

Note that other acceleration packages in LAMMPS, specifically the GPU, -USER-OMP, and OPT packages do not use of accelerated atom styles. +USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom +styles.

-

These accelerated styles are part of the USER-CUDA and KOKKOS packages +

The accelerated styles are part of the USER-CUDA and KOKKOS packages respectively. They are only enabled if LAMMPS was built with those packages. See the Making LAMMPS section for more info. diff --git a/doc/atom_style.txt b/doc/atom_style.txt index 8690d30537..60400f0297 100644 --- a/doc/atom_style.txt +++ b/doc/atom_style.txt @@ -14,7 +14,7 @@ atom_style style args :pre style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \ {electron} or {ellipsoid} or {full} or {line} or {meso} or \ - {molecular} or {peri} or {sphere} or {tri} or {template} or {hybrid} :ul + {molecular} or {peri} or {sphere} or {tri} or {template} or {hybrid} :ulb,l args = none for any style except {body} and {hybrid} {body} args = bstyle bstyle-args bstyle = style of body particles @@ -24,9 +24,8 @@ style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \ template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command {hybrid} args = list of one or more sub-styles, each with their args :pre -accelerated styles (with same args): - -style = {angle/cuda} or {atomic/cuda} or {atomic/kokkos} or {charge/cuda} or {full/cuda} :ul +accelerated styles (with same args) = {angle/cuda} or {angle/kokkos} or {atomic/cuda} or {atomic/kokkos} or {bond/kokkos} or {charge/cuda} or {charge/kokkos} or {full/cuda} or {full/kokkos} or {molecular/kokkos} :l +:ule [Examples:] @@ -211,9 +210,10 @@ accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. Note that other acceleration packages in LAMMPS, specifically the GPU, -USER-OMP, and OPT packages do not use of accelerated atom styles. +USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom +styles. -These accelerated styles are part of the USER-CUDA and KOKKOS packages +The accelerated styles are part of the USER-CUDA and KOKKOS 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.