diff --git a/doc/Section_commands.html b/doc/Section_commands.html index fb7bbb7f6e..96032287c5 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -504,45 +504,46 @@ built with the appropriate accelerated package.

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
adp/ompairebo/ompbeck/ompborn/coul/long/cuda
born/coul/long/gpuborn/coul/long/ompborn/coul/msm/ompborn/coul/wolf/gpu
born/coul/wolf/ompborn/gpuborn/ompbrownian/omp
brownian/poly/ompbuck/coul/cut/cudabuck/coul/cut/gpubuck/coul/cut/omp
buck/coul/long/cudabuck/coul/long/gpubuck/coul/long/ompbuck/coul/msm/omp
buck/cudabuck/long/coul/long/ompbuck/gpubuck/omp
colloid/gpucolloid/ompcomb/ompcoul/cut/omp
coul/debye/ompcoul/dsf/gpucoul/long/gpucoul/long/omp
coul/msm/ompcoul/wolfdpd/ompdpd/tstat/omp
eam/alloy/cudaeam/alloy/gpueam/alloy/ompeam/alloy/opt
eam/cd/ompeam/cudaeam/fs/cudaeam/fs/gpu
eam/fs/ompeam/fs/opteam/gpueam/omp
eam/optedip/ompeim/ompgauss/gpu
gauss/ompgayberne/gpugayberne/ompgran/hertz/history/omp
gran/hooke/cudagran/hooke/history/ompgran/hooke/omphbond/dreiding/lj/omp
hbond/dreiding/morse/ompline/lj/omplj/charmm/coul/charmm/cudalj/charmm/coul/charmm/omp
lj/charmm/coul/charmm/implicit/cudalj/charmm/coul/charmm/implicit/omplj/charmm/coul/long/cudalj/charmm/coul/long/gpu
lj/charmm/coul/long/omplj/charmm/coul/long/optlj/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/debye/cuda
lj/cut/coul/debye/gpulj/cut/coul/debye/omplj/cut/coul/dsf/gpulj/cut/coul/long/cuda
lj/cut/coul/long/gpulj/cut/coul/long/omplj/cut/coul/long/optlj/cut/coul/msm/opt
lj/cut/cudalj/cut/dipole/cut/gpulj/cut/dipole/cut/omplj/cut/dipole/sf/gpu
lj/cut/dipole/sf/omplj/cut/experimental/cudalj/cut/gpulj/cut/omp
lj/cut/optlj/cut/tip4p/cut/omplj/cut/tip4p/long/omplj/cut/tip4p/long/opt
lj/expand/cudalj/expand/gpulj/expand/omplj/gromacs/coul/gromacs/cuda
lj/gromacs/coul/gromacs/omplj/gromacs/cudalj/gromacs/omplj/long/coul/long/opt
lj/sdk/gpulj/sdk/omplj/sdk/coul/long/gpulj/sdk/coul/long/omp
lj/sdk/coul/msm/omplj/sf/omplj/smooth/cudalj/smooth/omp
lj/smooth/linear/omplj96/cut/cudalj96/cut/gpulj96/cut/omp
lubricate/omplubricate/poly/ompmeam/spline/ompmorse/cuda
morse/gpumorse/ompmorse/optnb3b/harmonic/omp
peri/lps/ompperi/pmb/omprebo/ompresquared/gpu
resquared/ompsoft/ompsw/cudasw/omp
table/gputable/omptersoff/cudatersoff/omp
tersoff/table/omptersoff/zbl/omptip4p/cut/omptip4p/long/omp
tri/lj/ompyukawa/gpuyukawa/ompyukawa/colloid/gpu
yukawa/colloid/omp +
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/ompcoul/debye/ompcoul/dsf/gpucoul/long/gpu
coul/long/ompcoul/msm/ompcoul/wolfdpd/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/omp
gran/hertz/history/ompgran/hooke/cudagran/hooke/history/ompgran/hooke/omp
hbond/dreiding/lj/omphbond/dreiding/morse/ompline/lj/omplj/charmm/coul/charmm/cuda
lj/charmm/coul/charmm/omplj/charmm/coul/charmm/implicit/cudalj/charmm/coul/charmm/implicit/omplj/charmm/coul/long/cuda
lj/charmm/coul/long/gpulj/charmm/coul/long/omplj/charmm/coul/long/optlj/class2/coul/cut/cuda
lj/class2/coul/cut/omplj/class2/coul/long/cudalj/class2/coul/long/gpulj/class2/coul/long/omp
lj/class2/coul/msm/omplj/class2/cudalj/class2/gpulj/class2/omp
lj/long/coul/long/omplj/cut/coul/cut/cudalj/cut/coul/cut/gpulj/cut/coul/cut/omp
lj/cut/coul/debye/cudalj/cut/coul/debye/gpulj/cut/coul/debye/omplj/cut/coul/dsf/gpu
lj/cut/coul/long/cudalj/cut/coul/long/gpulj/cut/coul/long/omplj/cut/coul/long/opt
lj/cut/coul/msm/gpulj/cut/coul/msm/optlj/cut/cudalj/cut/dipole/cut/gpu
lj/cut/dipole/cut/omplj/cut/dipole/sf/gpulj/cut/dipole/sf/omplj/cut/experimental/cuda
lj/cut/gpulj/cut/omplj/cut/optlj/cut/tip4p/cut/omp
lj/cut/tip4p/long/omplj/cut/tip4p/long/optlj/expand/cudalj/expand/gpu
lj/expand/omplj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omplj/gromacs/cuda
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/ompperi/lps/omp
peri/pmb/omprebo/ompresquared/gpuresquared/omp
soft/gpusoft/ompsw/cudasw/gpu
sw/omptable/gputable/omptersoff/cuda
tersoff/omptersoff/table/omptersoff/zbl/omptip4p/cut/omp
tip4p/long/omptri/lj/ompyukawa/gpuyukawa/omp
yukawa/colloid/gpuyukawa/colloid/omp

diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 7275cd8c13..bfcb7aa994 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -824,6 +824,7 @@ 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, @@ -913,6 +914,7 @@ package"_Section_accelerate.html. "lj/cut/coul/long/gpu"_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/cuda"_pair_lj.html, "lj/cut/dipole/cut/gpu"_pair_dipole.html, @@ -949,6 +951,7 @@ package"_Section_accelerate.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, @@ -959,8 +962,10 @@ package"_Section_accelerate.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/omp"_pair_table.html, diff --git a/doc/package.html b/doc/package.html index 2263301ebe..d707037dae 100644 --- a/doc/package.html +++ b/doc/package.html @@ -25,11 +25,13 @@ last = ID of last GPU to be used on each node split = fraction of particles assigned to the GPU zero or more keyword/value pairs may be appended - keywords = threads_per_atom or cellsize + keywords = threads_per_atom or cellsize or device threads_per_atom value = Nthreads Nthreads = # of GPU threads used per atom cellsize value = dist dist = length (distance units) in each dimension for neighbor bins + device value = device_type + device_type = kepler or fermi or cypress or generic cuda args = keyword value ... one or more keyword/value pairs may be appended keywords = gpu/node or gpu/node/special or timing or test or override/bpa @@ -147,6 +149,12 @@ it can be more efficient to use smaller values for cellsize in parallel simulations. For example, with a cutoff of 20*sigma and a neighbor skin of sigma, a cellsize of 5.25*sigma can be efficient for parallel simulations.

+

The device keyword can be used to tune parameters to optimize for a specific +accelerator when using OpenCL. For CUDA, the device keyword is ignored. +Currently, the device type is limited to NVIDIA Kepler, NVIDIA Fermi, +AMD Cypress, or a generic device. More devices will be added soon. The default +device type can be specified when building LAMMPS with the GPU library. +


The cuda style invokes options associated with the use of the diff --git a/doc/package.txt b/doc/package.txt index fb2431f8ad..a4e33f1181 100644 --- a/doc/package.txt +++ b/doc/package.txt @@ -20,11 +20,13 @@ args = arguments specific to the style :l last = ID of last GPU to be used on each node split = fraction of particles assigned to the GPU zero or more keyword/value pairs may be appended - keywords = {threads_per_atom} or {cellsize} + keywords = {threads_per_atom} or {cellsize} or {device} {threads_per_atom} value = Nthreads Nthreads = # of GPU threads used per atom {cellsize} value = dist dist = length (distance units) in each dimension for neighbor bins + {device} value = device_type + device_type = {kepler} or {fermi} or {cypress} or {generic} {cuda} args = keyword value ... one or more keyword/value pairs may be appended keywords = {gpu/node} or {gpu/node/special} or {timing} or {test} or {override/bpa} @@ -141,6 +143,12 @@ it can be more efficient to use smaller values for cellsize in parallel simulations. For example, with a cutoff of 20*sigma and a neighbor skin of sigma, a cellsize of 5.25*sigma can be efficient for parallel simulations. +The {device} keyword can be used to tune parameters to optimize for a specific +accelerator when using OpenCL. For CUDA, the {device} keyword is ignored. +Currently, the device type is limited to NVIDIA Kepler, NVIDIA Fermi, +AMD Cypress, or a generic device. More devices will be added soon. The default +device type can be specified when building LAMMPS with the GPU library. + :line The {cuda} style invokes options associated with the use of the diff --git a/doc/pair_beck.html b/doc/pair_beck.html index 1bdd0e5ed8..bd781dad54 100644 --- a/doc/pair_beck.html +++ b/doc/pair_beck.html @@ -11,6 +11,8 @@

pair_style beck command

+

pair_style beck/gpu command +

pair_style beck/omp command

Syntax: diff --git a/doc/pair_beck.txt b/doc/pair_beck.txt index 8c3691156c..a0b2f15c8d 100644 --- a/doc/pair_beck.txt +++ b/doc/pair_beck.txt @@ -7,6 +7,7 @@ :line pair_style beck command :h3 +pair_style beck/gpu command :h3 pair_style beck/omp command :h3 [Syntax:] diff --git a/doc/pair_lj.html b/doc/pair_lj.html index 88da42e1db..ea153066fe 100644 --- a/doc/pair_lj.html +++ b/doc/pair_lj.html @@ -53,6 +53,8 @@

pair_style lj/cut/coul/msm command

+

pair_style lj/cut/coul/msm/gpu command +

pair_style lj/cut/coul/msm/omp command

pair_style lj/cut/tip4p/cut command diff --git a/doc/pair_lj.txt b/doc/pair_lj.txt index 418ed9415c..09f95edd34 100644 --- a/doc/pair_lj.txt +++ b/doc/pair_lj.txt @@ -28,6 +28,7 @@ pair_style lj/cut/coul/long/gpu command :h3 pair_style lj/cut/coul/long/opt command :h3 pair_style lj/cut/coul/long/omp command :h3 pair_style lj/cut/coul/msm command :h3 +pair_style lj/cut/coul/msm/gpu command :h3 pair_style lj/cut/coul/msm/omp command :h3 pair_style lj/cut/tip4p/cut command :h3 pair_style lj/cut/tip4p/cut/omp command :h3 diff --git a/doc/pair_mie.html b/doc/pair_mie.html index 35d6bd5f36..e5207cb232 100644 --- a/doc/pair_mie.html +++ b/doc/pair_mie.html @@ -11,6 +11,8 @@

pair_style mie/cut command

+

pair_style mie/cut/gpu command +

Syntax:

pair_style mie/cut cutoff 
diff --git a/doc/pair_mie.txt b/doc/pair_mie.txt
index 6b576ff4ce..438742021c 100644
--- a/doc/pair_mie.txt
+++ b/doc/pair_mie.txt
@@ -7,6 +7,7 @@
 :line
 
 pair_style mie/cut command :h3
+pair_style mie/cut/gpu command :h3
 
 [Syntax:]
 
diff --git a/doc/pair_soft.html b/doc/pair_soft.html
index 8d3b45cc09..cc2351b816 100644
--- a/doc/pair_soft.html
+++ b/doc/pair_soft.html
@@ -11,6 +11,8 @@
 
 

pair_style soft command

+

pair_style soft/gpu command +

pair_style soft/omp command

Syntax: diff --git a/doc/pair_soft.txt b/doc/pair_soft.txt index 3acb16d602..722302c283 100644 --- a/doc/pair_soft.txt +++ b/doc/pair_soft.txt @@ -7,6 +7,7 @@ :line pair_style soft command :h3 +pair_style soft/gpu command :h3 pair_style soft/omp command :h3 [Syntax:] diff --git a/doc/pair_sw.html b/doc/pair_sw.html index b81eb546dd..ecca24ae58 100644 --- a/doc/pair_sw.html +++ b/doc/pair_sw.html @@ -13,6 +13,8 @@

pair_style sw/cuda command

+

pair_style sw/gpu command +

pair_style sw/omp command

Syntax: @@ -201,6 +203,8 @@ You can use the SW potential with any LAMMPS units, but you would need to create your own SW potential file with coefficients listed in the appropriate units if your simulation doesn't use "metal" units.

+

The sw/gpu style is currently limited to a single element. +

Related commands:

pair_coeff diff --git a/doc/pair_sw.txt b/doc/pair_sw.txt index 6941c61cb5..51a0e307b2 100644 --- a/doc/pair_sw.txt +++ b/doc/pair_sw.txt @@ -8,6 +8,7 @@ pair_style sw command :h3 pair_style sw/cuda command :h3 +pair_style sw/gpu command :h3 pair_style sw/omp command :h3 [Syntax:] @@ -196,6 +197,8 @@ You can use the SW potential with any LAMMPS units, but you would need to create your own SW potential file with coefficients listed in the appropriate units if your simulation doesn't use "metal" units. +The sw/gpu style is currently limited to a single element. + [Related commands:] "pair_coeff"_pair_coeff.html