diff --git a/doc/Eqs/angle_cosine_delta.jpg b/doc/Eqs/angle_cosine_delta.jpg index e39b62471e..719a62d8b0 100644 Binary files a/doc/Eqs/angle_cosine_delta.jpg and b/doc/Eqs/angle_cosine_delta.jpg differ diff --git a/doc/Eqs/angle_cosine_delta.tex b/doc/Eqs/angle_cosine_delta.tex index 08207edbd3..918e9e5046 100644 --- a/doc/Eqs/angle_cosine_delta.tex +++ b/doc/Eqs/angle_cosine_delta.tex @@ -3,7 +3,7 @@ \begin{document} $$ - E = K [\cos(\theta) - \cos(\theta_0)] + E = K [1 - \cos(\theta - \theta_0)] $$ \end{document} diff --git a/doc/Section_accelerate.html b/doc/Section_accelerate.html index 88f985bf5e..3311b552b9 100644 --- a/doc/Section_accelerate.html +++ b/doc/Section_accelerate.html @@ -574,6 +574,19 @@ calculations. The USER-CUDA package currently supports a wider range of pair styles and can also accelerate many fix styles and some compute styles, as well as neighbor list and PPPM calculations. +
  • The USER-CUDA package does not support acceleration for minimization. + +
  • The USER-CUDA package does not support hybrid pair styles. + +
  • The USER-CUDA package can order atoms in the neighbor list differently +from run to run resulting in a different order for force accumulation. + +
  • The USER-CUDA package has a limit on the number of atom types that can be +used in a simulation. + +
  • The GPU package requires neighbor lists to be built on the CPU when using +exclusion lists or a triclinic simulation box. +
  • The GPU package uses more GPU memory than the USER-CUDA package. This is generally not a problem since typical runs are computation-limited rather than memory-limited. diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 3495b5f140..5a8dfe2157 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -453,35 +453,37 @@ package.
    - - - - - + + + + + + - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + +
    adp/ompairebo/ompborn/coul/long/cudaborn/coul/long/omp
    born/coul/wolf/ompborn/ompbrownian/ompbrownian/poly/omp
    buck/coul/cut/cudabuck/coul/cut/ompbuck/coul/long/cudabuck/coul/long/omp
    buck/coul/ompbuck/cudabuck/ompcolloid/omp
    comb/ompcoul/cut/ompcoul/debye/ompcoul/long/gpu
    coul/long/ompcoul/wolfdipole/cut/ompdipole/sf/omp
    dpd/ompdpd/tstat/ompeam/alloy/cudaeam/alloy/omp
    buck/coul/cut/cudabuck/coul/cut/gpubuck/coul/cut/ompbuck/coul/long/cuda
    buck/coul/long/gpubuck/coul/long/ompbuck/coul/ompbuck/cuda
    buck/gpubuck/ompcolloid/ompcomb/omp
    coul/cut/ompcoul/debye/ompcoul/long/gpucoul/long/omp
    coul/wolfdipole/cut/ompdipole/sf/ompdpd/omp
    dpd/tstat/ompeam/alloy/cudaeam/alloy/gpueam/alloy/omp
    eam/alloy/opteam/cd/ompeam/cudaeam/fs/cuda
    eam/fs/ompeam/fs/opteam/ompeam/opt
    edip/ompeim/ompgauss/ompgayberne/gpu
    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/omplj/charmm/coul/long/opt
    lj/charmm/coul/pppm/omplj/class2/coul/cut/cudalj/class2/coul/cut/omplj/class2/coul/long/cuda
    lj/class2/coul/long/gpulj/class2/coul/pppm/omplj/class2/coul/long/omplj/class2/cuda
    lj/class2/gpulj/class2/omplj/coul/omplj/cut/coul/cut/cuda
    lj/cut/coul/cut/gpulj/cut/coul/cut/omplj/cut/coul/debye/cudalj/cut/coul/debye/omp
    lj/cut/coul/long/cudalj/cut/coul/long/gpulj/cut/coul/long/omplj/cut/coul/long/opt
    lj/cut/coul/long/tip4p/omplj/cut/coul/long/tip4p/optlj/cut/coul/pppm/omplj/cut/coul/pppm/tip4p/omp
    lj/cut/cudalj/cut/experimental/cudalj/cut/gpulj/cut/omp
    lj/cut/optlj/expand/cudalj/expand/gpulj/expand/omp
    lj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omplj/gromacs/cudalj/gromacs/omp
    lj/sdk/gpulj/sdk/omplj/sdk/coul/long/gpulj/sdk/coul/long/omp
    lj/sf/omplj/smooth/cudalj/smooth/omplj/smooth/linear/omp
    lj96/cut/cudalj96/cut/gpulj96/cut/omplubricate/omp
    lubricate/poly/ompmorse/cudamorse/gpumorse/omp
    morse/optperi/lps/ompperi/pmb/omprebo/omp
    resquared/gpuresquared/ompsoft/ompsw/cuda
    sw/omptable/omptersoff/cudatersoff/omp
    tersoff/table/omptersoff/zbl/omptri/lj/ompyukawa/omp
    eam/fs/gpueam/fs/ompeam/fs/opteam/gpu
    eam/ompeam/optedip/ompeim/omp
    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/charmm/coul/pppm/omplj/class2/coul/cut/cuda
    lj/class2/coul/cut/omplj/class2/coul/long/cudalj/class2/coul/long/gpulj/class2/coul/pppm/omp
    lj/class2/coul/long/omplj/class2/cudalj/class2/gpulj/class2/omp
    lj/coul/omplj/cut/coul/cut/cudalj/cut/coul/cut/gpulj/cut/coul/cut/omp
    lj/cut/coul/debye/cudalj/cut/coul/debye/omplj/cut/coul/long/cudalj/cut/coul/long/gpu
    lj/cut/coul/long/omplj/cut/coul/long/optlj/cut/coul/long/tip4p/omplj/cut/coul/long/tip4p/opt
    lj/cut/coul/pppm/omplj/cut/coul/pppm/tip4p/omplj/cut/cudalj/cut/experimental/cuda
    lj/cut/gpulj/cut/omplj/cut/optlj/expand/cuda
    lj/expand/gpulj/expand/omplj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omp
    lj/gromacs/cudalj/gromacs/omplj/sdk/gpulj/sdk/omp
    lj/sdk/coul/long/gpulj/sdk/coul/long/omplj/sf/omplj/smooth/cuda
    lj/smooth/omplj/smooth/linear/omplj96/cut/cudalj96/cut/gpu
    lj96/cut/omplubricate/omplubricate/poly/ompmorse/cuda
    morse/gpumorse/ompmorse/optperi/lps/omp
    peri/pmb/omprebo/ompresquared/gpuresquared/omp
    soft/ompsw/cudasw/omptable/gpu
    table/omptersoff/cudatersoff/omptersoff/table/omp
    tersoff/zbl/omptri/lj/ompyukawa/gpuyukawa/omp
    yukawa/colloid/omp
    diff --git a/doc/Section_errors.html b/doc/Section_errors.html index a6ca97835b..d4023ad812 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -1343,10 +1343,26 @@ in LAMMPS. the simulation box is very small in some dimension, compared to the neighbor cutoff. Use the "nsq" style instead of "bin" style. +
    Cannot use newton pair with buck/gpu pair style + +
    UNDOCUMENTED + +
    Cannot use newton pair with buck/coul/cut/gpu pair style + +
    UNDOCUMENTED + +
    Cannot use newton pair with buck/coul/long/gpu pair style + +
    UNDOCUMENTED +
    Cannot use newton pair with coul/long/gpu pair style
    UNDOCUMENTED +
    Cannot use newton pair with eam/gpu pair style + +
    UNDOCUMENTED +
    Cannot use newton pair with gayberne/gpu pair style
    UNDOCUMENTED @@ -1391,6 +1407,14 @@ neighbor cutoff. Use the "nsq" style instead of "bin" style.
    UNDOCUMENTED +
    Cannot use newton pair with table/gpu pair style + +
    UNDOCUMENTED + +
    Cannot use newton pair with yukawa/gpu pair style + +
    UNDOCUMENTED +
    Cannot use non-zero forces in an energy minimization
    Fix setforce cannot be used in this manner. Use fix addforce diff --git a/doc/pair_buck.html b/doc/pair_buck.html index 8c0d4f27f6..03f068b096 100644 --- a/doc/pair_buck.html +++ b/doc/pair_buck.html @@ -13,18 +13,24 @@

    pair_style buck/cuda command

    +

    pair_style buck/gpu command +

    pair_style buck/omp command

    pair_style buck/coul/cut command

    pair_style buck/coul/cut/cuda command

    +

    pair_style buck/coul/cut/gpu command +

    pair_style buck/coul/cut/omp command

    pair_style buck/coul/long command

    pair_style buck/coul/long/cuda command

    +

    pair_style buck/coul/long/gpu command +

    pair_style buck/coul/long/omp command

    Syntax: diff --git a/doc/pair_eam.html b/doc/pair_eam.html index 8237e2a521..929485b8cd 100644 --- a/doc/pair_eam.html +++ b/doc/pair_eam.html @@ -13,6 +13,8 @@

    pair_style eam/cuda command

    +

    pair_style eam/gpu command +

    pair_style eam/omp command

    pair_style eam/opt command @@ -21,6 +23,8 @@

    pair_style eam/alloy/cuda command

    +

    pair_style eam/alloy/gpu command +

    pair_style eam/alloy/omp command

    pair_style eam/alloy/opt command @@ -33,6 +37,8 @@

    pair_style eam/fs/cuda command

    +

    pair_style eam/fs/gpu command +

    pair_style eam/fs/omp command

    pair_style eam/fs/opt command diff --git a/doc/pair_table.html b/doc/pair_table.html index 23f0f5bd86..cc1f4702b1 100644 --- a/doc/pair_table.html +++ b/doc/pair_table.html @@ -11,6 +11,8 @@

    pair_style table command

    +

    pair_style table/gpu command +

    pair_style table/omp command

    Syntax: diff --git a/doc/pair_yukawa.html b/doc/pair_yukawa.html index 2018353626..496aee843c 100644 --- a/doc/pair_yukawa.html +++ b/doc/pair_yukawa.html @@ -11,6 +11,8 @@

    pair_style yukawa command

    +

    pair_style yukawa/gpu command +

    pair_style yukawa/omp command

    Syntax: