diff --git a/doc/Section_accelerate.html b/doc/Section_accelerate.html index 62cd9bb9e3..4541dc170a 100644 --- a/doc/Section_accelerate.html +++ b/doc/Section_accelerate.html @@ -106,6 +106,13 @@ to 20% savings.

10.2 GPU package

+

Additional requirements in your input script to run the styles with a +gpu suffix are as follows: +

+

The newton pair setting must be off and the fix +gpu command must be used. The fix controls the GPU +selection and initialization steps. +

The GPU package was developed by Mike Brown at ORNL.

A few LAMMPS pair styles can be run on graphical diff --git a/doc/Section_accelerate.txt b/doc/Section_accelerate.txt index 30da7758ee..3ff91a6a47 100644 --- a/doc/Section_accelerate.txt +++ b/doc/Section_accelerate.txt @@ -102,6 +102,15 @@ to 20% savings. 10.2 GPU package :h4,link(10_2) +Additional requirements in your input script to run the styles with a +{gpu} suffix are as follows: + +The "newton pair"_newton.html setting must be {off} and the "fix +gpu"_fix_gpu.html command must be used. The fix controls the GPU +selection and initialization steps. + + + The GPU package was developed by Mike Brown at ORNL. A few LAMMPS "pair styles"_pair_style.html can be run on graphical diff --git a/doc/kspace_style.html b/doc/kspace_style.html index 9fd64e1164..e5f118b8c7 100644 --- a/doc/kspace_style.html +++ b/doc/kspace_style.html @@ -76,9 +76,6 @@ long-range potentials.

Currently, only the ewald/n style can be used with non-orthogonal (triclinic symmetry) simulation boxes.

-

The pppm/gpu/single and pppm/gpu/double styles are GPU-enabled -version of pppm. See more details below. -

When a kspace style is used, a pair style that includes the @@ -99,23 +96,30 @@ options of the K-space solvers that can be set.

-

The pppm/gpu/single style performs single precision charge -assignment and force interpolation calculations on the GPU. The -pppm/gpu/double style performs the mesh calculations on the GPU in -double precision. In both cases, FFT solves are calculated on the CPU. -If either pppm/gpu/single or pppm/gpu/double are used with a -GPU-enabled pair style, part of the PPPM calculation can be performed -concurrently on the GPU while other calculations for non-bonded and -bonded force calculation are performed on the CPU. +

Styles with a cuda, gpu/single, gpu/double, 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 of +the manual. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues.

-

See this section of the manual for more -details. +

More specifically, the pppm/gpu/single style performs single +precision charge assignment and force interpolation calculations on +the GPU. The pppm/gpu/double style performs the mesh calculations +on the GPU in double precision. In both cases, FFT solves are +calculated on the CPU. If either pppm/gpu/single or +pppm/gpu/double are used with a GPU-enabled pair style, part of the +PPPM calculation can be performed concurrently on the GPU while other +calculations for non-bonded and bonded force calculation are performed +on the CPU.

-

Additional requirements in your input script to run with GPU-enabled -PPPM styles are as follows: +

These accelerated styles are part of the "user-cuda", "gpu", and "opt" +packages respectively. They are only enabled if LAMMPS was built with +those packages. See the Making LAMMPS +section for more info.

-

The fix gpu command must be used. The fix controls the -GPU selection and initialization steps. +

See this section of the manual for more +instructions on how to use the accelerated styles effectively.

Restrictions:

@@ -132,11 +136,6 @@ LAMMPS section for more info. enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

-

The pppm/gpu/single and pppm/gpu/double styles are part of the -"gpu" package. They are only enabled if LAMMPS was built with that -package. See the Making LAMMPS section for -more info. -

When using a long-range pairwise TIP4P potential, you must use kspace style pppm/tip4p and vice versa.

diff --git a/doc/kspace_style.txt b/doc/kspace_style.txt index eeef55b267..6a5032a4c8 100644 --- a/doc/kspace_style.txt +++ b/doc/kspace_style.txt @@ -71,9 +71,6 @@ long-range potentials. Currently, only the {ewald/n} style can be used with non-orthogonal (triclinic symmetry) simulation boxes. -The {pppm/gpu/single} and {pppm/gpu/double} styles are GPU-enabled -version of {pppm}. See more details below. - :line When a kspace style is used, a pair style that includes the @@ -94,23 +91,30 @@ options of the K-space solvers that can be set. :line -The {pppm/gpu/single} style performs single precision charge -assignment and force interpolation calculations on the GPU. The -{pppm/gpu/double} style performs the mesh calculations on the GPU in -double precision. In both cases, FFT solves are calculated on the CPU. -If either {pppm/gpu/single} or {pppm/gpu/double} are used with a -GPU-enabled pair style, part of the PPPM calculation can be performed -concurrently on the GPU while other calculations for non-bonded and -bonded force calculation are performed on the CPU. +Styles with a {cuda}, {gpu/single}, {gpu/double}, 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. -See "this section"_doc/Section_accerate.html of the manual for more -details. +More specifically, the {pppm/gpu/single} style performs single +precision charge assignment and force interpolation calculations on +the GPU. The {pppm/gpu/double} style performs the mesh calculations +on the GPU in double precision. In both cases, FFT solves are +calculated on the CPU. If either {pppm/gpu/single} or +{pppm/gpu/double} are used with a GPU-enabled pair style, part of the +PPPM calculation can be performed concurrently on the GPU while other +calculations for non-bonded and bonded force calculation are performed +on the CPU. -Additional requirements in your input script to run with GPU-enabled -PPPM styles are as follows: +These accelerated styles are part of the "user-cuda", "gpu", and "opt" +packages respectively. They are only enabled if LAMMPS was built with +those packages. See the "Making LAMMPS"_Section_start.html#2_3 +section for more info. -The "fix gpu"_fix_gpu.html command must be used. The fix controls the -GPU selection and initialization steps. +See "this section"_Section_accelerate.html of the manual for more +instructions on how to use the accelerated styles effectively. [Restrictions:] @@ -127,11 +131,6 @@ The {ewald/n} style is part of the "user-ewaldn" package. It is only enabled if LAMMPS was built with that package. See the "Making LAMMPS"_Section_start.html#2_3 section for more info. -The {pppm/gpu/single} and {pppm/gpu/double} styles are part of the -"gpu" package. They are only enabled if LAMMPS was built with that -package. See the "Making LAMMPS"_Section_start.html#2_3 section for -more info. - When using a long-range pairwise TIP4P potential, you must use kspace style {pppm/tip4p} and vice versa. diff --git a/doc/pair_charmm.html b/doc/pair_charmm.html index 87a58f778f..fe4d0342a6 100644 --- a/doc/pair_charmm.html +++ b/doc/pair_charmm.html @@ -23,7 +23,7 @@ 

pair_style style args
-