From f70a2f893721b5ef4b61ffd076d3d8aa444f8181 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 6 Oct 2011 17:32:51 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7038 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_accelerate.html | 123 +++++++++++++++++++++++++++-- doc/Section_accelerate.txt | 123 +++++++++++++++++++++++++++-- doc/Section_commands.html | 90 ++++++++++++++++----- doc/Section_commands.txt | 101 ++++++++++++++++++++++- doc/Section_packages.html | 16 ++++ doc/Section_packages.txt | 16 ++++ doc/Section_start.html | 12 +-- doc/Section_start.txt | 12 +-- doc/angle_hybrid.html | 30 +++++++ doc/angle_hybrid.txt | 29 +++++++ doc/bond_hybrid.html | 30 +++++++ doc/bond_hybrid.txt | 29 +++++++ doc/dihedral_charmm.html | 26 ++++++ doc/dihedral_charmm.txt | 25 ++++++ doc/dihedral_class2.html | 26 ++++++ doc/dihedral_class2.txt | 25 ++++++ doc/dihedral_cosine_shift_exp.html | 26 ++++++ doc/dihedral_cosine_shift_exp.txt | 25 ++++++ doc/dihedral_harmonic.html | 26 ++++++ doc/dihedral_harmonic.txt | 25 ++++++ doc/dihedral_helix.html | 26 ++++++ doc/dihedral_helix.txt | 25 ++++++ doc/dihedral_hybrid.html | 30 +++++++ doc/dihedral_hybrid.txt | 29 +++++++ doc/dihedral_multi_harmonic.html | 26 ++++++ doc/dihedral_multi_harmonic.txt | 25 ++++++ doc/dihedral_opls.html | 26 ++++++ doc/dihedral_opls.txt | 25 ++++++ doc/fix_gravity.html | 21 ++--- doc/fix_gravity.txt | 20 ++--- doc/fix_nve_sphere.html | 26 ++++++ doc/fix_nve_sphere.txt | 25 ++++++ doc/fix_qeq_comb.html | 26 ++++++ doc/fix_qeq_comb.txt | 25 ++++++ doc/improper_hybrid.html | 30 +++++++ doc/improper_hybrid.txt | 29 +++++++ doc/pair_adp.html | 24 ++++++ doc/pair_adp.txt | 23 ++++++ doc/pair_airebo.html | 26 ++++++ doc/pair_airebo.txt | 24 ++++++ doc/pair_born.html | 16 ++-- doc/pair_born.txt | 14 ++-- doc/pair_buck.html | 18 +++-- doc/pair_buck.txt | 15 ++-- doc/pair_buck_coul.html | 24 ++++++ doc/pair_buck_coul.txt | 23 ++++++ doc/pair_charmm.html | 18 +++-- doc/pair_charmm.txt | 15 ++-- doc/pair_class2.html | 20 +++-- doc/pair_class2.txt | 17 ++-- doc/pair_colloid.html | 24 ++++++ doc/pair_colloid.txt | 23 ++++++ doc/pair_comb.html | 24 ++++++ doc/pair_comb.txt | 23 ++++++ doc/pair_coul.html | 23 +++--- doc/pair_coul.txt | 16 ++-- doc/pair_dipole.html | 26 ++++++ doc/pair_dipole.txt | 24 ++++++ doc/pair_dpd.html | 26 ++++++ doc/pair_dpd.txt | 24 ++++++ doc/pair_eam.html | 20 +++-- doc/pair_eam.txt | 17 ++-- doc/pair_edip.html | 24 ++++++ doc/pair_edip.txt | 23 ++++++ doc/pair_eim.html | 24 ++++++ doc/pair_eim.txt | 23 ++++++ doc/pair_gauss.html | 24 ++++++ doc/pair_gauss.txt | 23 ++++++ doc/pair_gayberne.html | 14 ++-- doc/pair_gayberne.txt | 13 +-- doc/pair_gran.html | 18 +++-- doc/pair_gran.txt | 15 ++-- doc/pair_gromacs.html | 16 ++-- doc/pair_gromacs.txt | 14 ++-- doc/pair_hbond_dreiding.html | 26 ++++++ doc/pair_hbond_dreiding.txt | 24 ++++++ doc/pair_hybrid.html | 30 +++++++ doc/pair_hybrid.txt | 28 +++++++ doc/pair_lj.html | 22 ++++-- doc/pair_lj.txt | 17 ++-- doc/pair_lj96.html | 14 ++-- doc/pair_lj96.txt | 13 +-- doc/pair_lj_coul.html | 24 ++++++ doc/pair_lj_coul.txt | 23 ++++++ doc/pair_lj_cubic.html | 24 ++++++ doc/pair_lj_cubic.txt | 23 ++++++ doc/pair_lj_expand.html | 14 ++-- doc/pair_lj_expand.txt | 13 +-- doc/pair_lj_sf.html | 24 ++++++ doc/pair_lj_sf.txt | 23 ++++++ doc/pair_lj_smooth.html | 14 ++-- doc/pair_lj_smooth.txt | 13 +-- doc/pair_lubricate.html | 24 ++++++ doc/pair_lubricate.txt | 23 ++++++ doc/pair_morse.html | 14 ++-- doc/pair_morse.txt | 13 +-- doc/pair_peri.html | 26 ++++++ doc/pair_peri.txt | 24 ++++++ doc/pair_resquared.html | 14 ++-- doc/pair_resquared.txt | 13 +-- doc/pair_soft.html | 24 ++++++ doc/pair_soft.txt | 23 ++++++ doc/pair_sw.html | 24 ++++++ doc/pair_sw.txt | 23 ++++++ doc/pair_table.html | 24 ++++++ doc/pair_table.txt | 23 ++++++ doc/pair_tersoff.html | 24 ++++++ doc/pair_tersoff.txt | 23 ++++++ doc/pair_tersoff_zbl.html | 24 ++++++ doc/pair_tersoff_zbl.txt | 23 ++++++ doc/pair_yukawa.html | 24 ++++++ doc/pair_yukawa.txt | 23 ++++++ doc/pair_yukawa_colloid.html | 24 ++++++ doc/pair_yukawa_colloid.txt | 23 ++++++ doc/suffix.html | 16 ++-- doc/suffix.txt | 16 ++-- 116 files changed, 2626 insertions(+), 262 deletions(-) diff --git a/doc/Section_accelerate.html b/doc/Section_accelerate.html index 5c5d52ec86..79df7ef875 100644 --- a/doc/Section_accelerate.html +++ b/doc/Section_accelerate.html @@ -47,10 +47,11 @@ input script. speed-up the pairwise calculations of your simulation by 5-25%.

Styles with an "omp" suffix are part of the USER-OMP package and allow -a pair-style to be run in threaded mode using OpenMP. This can be -useful on nodes with high-core counts when using less MPI processes +a pair-style to be run in multi-threaded mode using OpenMP. This can +be useful on nodes with high-core counts when using less MPI processes than cores is advantageous, e.g. when running with PPPM so that FFTs -are run on fewer MPI processors. +are run on fewer MPI processors or when the many MPI tasks would +overload the available bandwidth for communication.

Styles with a "gpu" or "cuda" suffix are part of the GPU or USER-CUDA packages, and can be run on NVIDIA GPUs associated with your CPUs. @@ -114,8 +115,120 @@ to 20% savings.

5.2 USER-OMP package

-

This section will be written when the USER-OMP package is released -in main LAMMPS. +

The USER-OMP package was developed by Axel Kohlmeyer at Temple University. +It provides multi-threaded versions of most pair styles, all dihedral +styles and a few fixes in LAMMPS. The package currently uses the OpenMP +interface which requires using a specific compiler flag in the makefile +to enable multiple threads; without this flag the corresponding pair +styles will still be compiled and work, but do not support multi-threading. +

+

Building LAMMPS with the USER-OMP package: +

+

The procedure for building LAMMPS with the USER-OMP package is simple. +You have to edit your machine specific makefile to add the flag to +enable OpenMP support to the CCFLAGS and LINKFLAGS variables. For the +GNU compilers for example this flag is called -fopenmp. Check your +compiler documentation to find out which flag you need to add. +The rest of the compilation is the same as for any other package which +has no additional library dependencies: +

+
make yes-user-omp
+make machine 
+
+

Please note that this will only install accelerated versions +of styles that are already installed, so you want to install +this package as the last package, or else you may be missing +some accelerated styles. If you plan to uninstall some package, +you should first uninstall the USER-OMP package then the other +package and then re-install USER-OMP, to make sure that there +are no orphaned omp style files present, which would lead to +compilation errors. +

+

If your input script uses one of regular styles that are also +exist as an OpenMP version in the USER-OMP package you can run +it as follows: +

+
env OMP_NUM_THREADS=4 lmp_serial -sf omp -in in.script
+env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script
+mpirun -x OMP_NUM_THRADS=2 -np 2 lmp_machine -sf omp -in in.script 
+
+

The value of the environment variable OMP_NUM_THREADS determines how +many threads per MPI task are launched. All three examples above use +a total of 4 CPU cores. For different MPI implementations the method +to pass the OMP_NUM_THREADS environment variable to all processes is +different. Two different variants, one for MPICH and OpenMPI, respectively +are shown above. Please check the documentation of your MPI installation +for additional details. Alternatively, the value provided by OMP_NUM_THREADS +can be overridded with the package omp command. +Depending on which styles are accelerated in your input, you should +see a reduction in the "Pair time" and/or "Bond time" and "Loop time" +printed out at the end of the run. The optimal ratio of MPI to OpenMP +can vary a lot and should always be confirmed through some benchmark +runs for the current system and on the current machine. +

+

Restrictions: +

+

None of the pair styles in the USER-OMP package support the "inner", +"middle", "outer" options for r-RESPA integration, only the "pair" +option is supported. +

+

Parallel efficiency and performance tips: +

+

In most simple cases the MPI parallelization in LAMMPS is more +efficient than multi-threading implemented in the USER-OMP package. +Also the parallel efficiency varies between individual styles. +On the other hand, in many cases you still want to use the omp version +- even when compiling or running without OpenMP support - since they +all contain optimizations similar to those in the OPT package, which +can result in serial speedup. +

+

Using multi-threading is most effective under the following circumstances: +

+ +

The best parallel efficiency from omp styles is typically +achieved when there is at least one MPI task per physical +processor, i.e. socket or die. +

+

Using threads on hyper-threading enabled cores is usually +counterproductive, as the cost in additional memory bandwidth +requirements is not offset by the gain in CPU utilization +through hyper-threading. +

+

A description of the multi-threading strategy and some performance +examples are presented here


diff --git a/doc/Section_accelerate.txt b/doc/Section_accelerate.txt index e98f7c85ea..fc06f3bcd4 100644 --- a/doc/Section_accelerate.txt +++ b/doc/Section_accelerate.txt @@ -44,10 +44,11 @@ Styles with an "opt" suffix are part of the OPT package and typically speed-up the pairwise calculations of your simulation by 5-25%. Styles with an "omp" suffix are part of the USER-OMP package and allow -a pair-style to be run in threaded mode using OpenMP. This can be -useful on nodes with high-core counts when using less MPI processes +a pair-style to be run in multi-threaded mode using OpenMP. This can +be useful on nodes with high-core counts when using less MPI processes than cores is advantageous, e.g. when running with PPPM so that FFTs -are run on fewer MPI processors. +are run on fewer MPI processors or when the many MPI tasks would +overload the available bandwidth for communication. Styles with a "gpu" or "cuda" suffix are part of the GPU or USER-CUDA packages, and can be run on NVIDIA GPUs associated with your CPUs. @@ -109,8 +110,120 @@ to 20% savings. 5.2 USER-OMP package :h4,link(acc_2) -This section will be written when the USER-OMP package is released -in main LAMMPS. +The USER-OMP package was developed by Axel Kohlmeyer at Temple University. +It provides multi-threaded versions of most pair styles, all dihedral +styles and a few fixes in LAMMPS. The package currently uses the OpenMP +interface which requires using a specific compiler flag in the makefile +to enable multiple threads; without this flag the corresponding pair +styles will still be compiled and work, but do not support multi-threading. + +[Building LAMMPS with the USER-OMP package:] + +The procedure for building LAMMPS with the USER-OMP package is simple. +You have to edit your machine specific makefile to add the flag to +enable OpenMP support to the CCFLAGS and LINKFLAGS variables. For the +GNU compilers for example this flag is called {-fopenmp}. Check your +compiler documentation to find out which flag you need to add. +The rest of the compilation is the same as for any other package which +has no additional library dependencies: + +make yes-user-omp +make machine :pre + +Please note that this will only install accelerated versions +of styles that are already installed, so you want to install +this package as the last package, or else you may be missing +some accelerated styles. If you plan to uninstall some package, +you should first uninstall the USER-OMP package then the other +package and then re-install USER-OMP, to make sure that there +are no orphaned {omp} style files present, which would lead to +compilation errors. + +If your input script uses one of regular styles that are also +exist as an OpenMP version in the USER-OMP package you can run +it as follows: + +env OMP_NUM_THREADS=4 lmp_serial -sf omp -in in.script +env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script +mpirun -x OMP_NUM_THRADS=2 -np 2 lmp_machine -sf omp -in in.script :pre + +The value of the environment variable OMP_NUM_THREADS determines how +many threads per MPI task are launched. All three examples above use +a total of 4 CPU cores. For different MPI implementations the method +to pass the OMP_NUM_THREADS environment variable to all processes is +different. Two different variants, one for MPICH and OpenMPI, respectively +are shown above. Please check the documentation of your MPI installation +for additional details. Alternatively, the value provided by OMP_NUM_THREADS +can be overridded with the "package omp"_package.html command. +Depending on which styles are accelerated in your input, you should +see a reduction in the "Pair time" and/or "Bond time" and "Loop time" +printed out at the end of the run. The optimal ratio of MPI to OpenMP +can vary a lot and should always be confirmed through some benchmark +runs for the current system and on the current machine. + +[Restrictions:] + +None of the pair styles in the USER-OMP package support the "inner", +"middle", "outer" options for r-RESPA integration, only the "pair" +option is supported. + +[Parallel efficiency and performance tips:] + +In most simple cases the MPI parallelization in LAMMPS is more +efficient than multi-threading implemented in the USER-OMP package. +Also the parallel efficiency varies between individual styles. +On the other hand, in many cases you still want to use the {omp} version +- even when compiling or running without OpenMP support - since they +all contain optimizations similar to those in the OPT package, which +can result in serial speedup. + +Using multi-threading is most effective under the following circumstances: + +Individual compute nodes have a significant number of CPU cores +but the CPU itself has limited memory bandwidth, e.g. Intel Xeon 53xx +(Clovertown) and 54xx (Harpertown) quad core processors. Running +one MPI task per CPU core will result in significant performance +degradation, so that running with 4 or even only 2 MPI tasks per +nodes is faster. Running in hybrid MPI+OpenMP mode will reduce the +inter-node communication bandwidth contention in the same way, +but offers and additional speedup from utilizing the otherwise +idle CPU cores. :ulb,l + +The interconnect used for MPI communication is not able to provide +sufficient bandwidth for a large number of MPI tasks per node. +This applies for example to running over gigabit ethernet or +on Cray XT4 or XT5 series supercomputers. Same as in the aforementioned +case this effect worsens with using an increasing number of nodes. :l + +The input is a system that has an inhomogeneous particle density +which cannot be mapped well to the domain decomposition scheme +that LAMMPS employs. While this can be to some degree alleviated +through using the "processors"_processors.html keyword, multi-threading +provides a parallelism that parallelizes over the number of particles +not their distribution in space. :l + +Finally, multi-threaded styles can improve performance when running +LAMMPS in "capability mode", i.e. near the point where the MPI +parallelism scales out. This can happen in particular when using +as kspace style for long-range electrostatics. Here the scaling +of the kspace style is the performance limiting factor and using +multi-threaded styles allows to operate the kspace style at the +limit of scaling and then increase performance parallelizing +the real space calculations with hybrid MPI+OpenMP. Sometimes +additional speedup can be achived by increasing the real-space +coulomb cutoff and thus reducing the work in the kspace part. :l,ule + +The best parallel efficiency from {omp} styles is typically +achieved when there is at least one MPI task per physical +processor, i.e. socket or die. + +Using threads on hyper-threading enabled cores is usually +counterproductive, as the cost in additional memory bandwidth +requirements is not offset by the gain in CPU utilization +through hyper-threading. + +A description of the multi-threading strategy and some performance +examples are "presented here"_http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&d=1 :line :line diff --git a/doc/Section_commands.html b/doc/Section_commands.html index a49f2c8814..92b37781ee 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -354,9 +354,9 @@ of each style or click on the style itself for a full description: package.

- - - + +
atcimdlangevin/effmesomeso/stationarynph/eff
npt/effnve/effnvt/effnvt/sllod/effqeq/reaxsmd
temp/rescale/eff +
addtorqueatcimdlangevin/effmesomeso/stationary
nph/effnpt/effnve/effnvt/effnvt/sllod/effqeq/reax
smdtemp/rescale/eff

These are accelerated fix styles, which can be used if LAMMPS is @@ -364,9 +364,9 @@ built with the appropriate accelerated package.

- - - + +
freeze/cudaaddforce/cudaaddtorqueaveforce/cudaenforce2d/cudagravity/cuda
npt/cudanve/cudanvt/cudasetforce/cudashake/cudatemp/berendsen/cuda
temp/rescale/cudatemp/rescale/limit/cudaviscous/cuda +
freeze/cudaaddforce/cudaaveforce/cudaenforce2d/cudagravity/cudagravity/omp
npt/cudanve/cudanve/sphere/ompnvt/cudaqeq/comb/ompsetforce/cuda
shake/cudatemp/berendsen/cudatemp/rescale/cudatemp/rescale/limit/cudaviscous/cuda

@@ -437,9 +437,9 @@ package.
- - - + +
awpmd/cutbuck/coulcg/cmmcg/cmm/coul/cut
cg/cmm/coul/longdipole/sfeam/cdedip
eff/cutlj/coullj/sfreax/c
sph/heatconductionsph/idealgassph/ljsph/rhosum
sph/taitwatersph/taitwater/morris +
eff/cutlj/coullj/sfreax/csph/heatconduction
sph/idealgassph/ljsph/rhosumsph/taitwater
sph/taitwater/morris

These are accelerated pair styles, which can be used if LAMMPS is @@ -447,19 +447,34 @@ built with the appropriate accelerated package.

- + + + - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + +
born/coul/long/cudabuck/coul/cut/cudabuck/coul/long/cudabuck/cuda
adp/ompairebo/ompborn/coul/long/cudaborn/coul/long/omp
born/ompbuck/coul/cut/cudabuck/coul/cut/ompbuck/coul/long/cuda
buck/coul/long/ompbuck/coul/ompbuck/cudabuck/omp
cg/cmm/coul/cut/cudacg/cmm/coul/debye/cudacg/cmm/coul/long/cudacg/cmm/coul/long/gpu
cg/cmm/cudacg/cmm/gpucoul/long/gpueam/alloy/cuda
eam/alloy/opteam/cudaeam/fs/cudaeam/fs/opt
eam/optgayberne/gpugran/hooke/cudalj/charmm/coul/charmm/cuda
lj/charmm/coul/charmm/implicit/cudalj/charmm/coul/long/cudalj/charmm/coul/long/gpulj/charmm/coul/long/opt
lj/class2/coul/cut/cudalj/class2/coul/long/cudalj/class2/coul/long/gpulj/class2/cuda
lj/class2/gpulj/cut/coul/cut/cudalj/cut/coul/cut/gpulj/cut/coul/debye/cuda
lj/cut/coul/long/cudalj/cut/coul/long/gpulj/cut/coul/long/optlj/cut/coul/long/tip4p/opt
lj/cut/cudalj/cut/experimental/cudalj/cut/gpulj/cut/opt
lj/expand/cudalj/expand/gpulj/gromacs/coul/gromacs/cudalj/gromacs/cuda
lj/smooth/cudalj96/cut/cudalj96/cut/gpumorse/cuda
morse/gpumorse/optresquared/gpu +
cg/cmm/cudacg/cmm/gpucolloid/ompcomb/omp
coul/cut/ompcoul/debye/ompcoul/long/gpucoul/long/omp
dipole/cut/ompdipole/sf/ompdpd/ompdpd/tstat/omp
eam/alloy/cudaeam/alloy/ompeam/alloy/opteam/cd/omp
eam/cudaeam/fs/cudaeam/fs/ompeam/fs/opt
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/omplj/charmm/coul/charmm/cudalj/charmm/coul/charmm/omplj/charmm/coul/charmm/implicit/cuda
lj/charmm/coul/charmm/implicit/omplj/charmm/coul/long/cudalj/charmm/coul/long/gpulj/charmm/coul/long/omp
lj/charmm/coul/long/optlj/class2/coul/cut/cudalj/class2/coul/cut/omplj/class2/coul/long/cuda
lj/class2/coul/long/gpulj/class2/coul/long/omplj/class2/cudalj/class2/gpu
lj/class2/omplj/coul/omplj/cut/coul/cut/cudalj/cut/coul/cut/gpu
lj/cut/coul/cut/omplj/cut/coul/debye/cudalj/cut/coul/debye/omplj/cut/coul/long/cuda
lj/cut/coul/long/gpulj/cut/coul/long/omplj/cut/coul/long/optlj/cut/coul/long/tip4p/omp
lj/cut/coul/long/tip4p/optlj/cut/cudalj/cut/experimental/cudalj/cut/gpu
lj/cut/omplj/cut/optlj/expand/cudalj/expand/gpu
lj/expand/omplj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omplj/gromacs/cuda
lj/gromacs/omplj/sf/omplj/smooth/cudalj/smooth/omp
lj96/cut/cudalj96/cut/gpulj96/cut/omplubricate/omp
morse/cudamorse/gpumorse/ompmorse/opt
peri/lps/ompperi/pmb/omprebo/ompresquared/gpu resquared/omp
soft/ompsw/omptable/omptersoff/omp
tersoff/zbl/ompyukawa/ompyukawa/colloid/omp

@@ -483,6 +498,14 @@ package. harmonic/shiftharmonic/shift/cut +

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

+
+
hybrid/omp +
+

Angle_style potentials @@ -504,6 +527,14 @@ package. cg/cmmcosine/shiftcosine/shift/exp +

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

+
+
hybrid/omp +
+

Dihedral_style potentials @@ -525,6 +556,15 @@ package. cosine/shift/exp +

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

+
+ +
hybrid/ompcharmm/ompclass2/ompcosine/shift/exp/omp
harmonic/omphelix/ompmulti/harmonic/ompopls/omp +
+

Improper_style potentials @@ -538,6 +578,14 @@ description: harmonicumbrella +

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

+
+
hybrid/omp +
+

Kspace solvers diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 2cc6daaa58..3fdae72257 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -485,6 +485,7 @@ These are fix styles contributed by users, which can be used if "LAMMPS is built with the appropriate package"_Section_start.html#start_3. +"addtorque"_fix_addtorque.html, "atc"_fix_atc.html, "imd"_fix_imd.html, "langevin/eff"_fix_langevin_eff.html, @@ -505,13 +506,15 @@ package"_Section_accelerate.html. "freeze/cuda"_fix_freeze.html, "addforce/cuda"_fix_addforce.html, -"addtorque"_fix_addtorque.html, "aveforce/cuda"_fix_aveforce.html, "enforce2d/cuda"_fix_enforce2d.html, "gravity/cuda"_fix_gravity.html, +"gravity/omp"_fix_gravity.html, "npt/cuda"_fix_nh.html, "nve/cuda"_fix_nh.html, +"nve/sphere/omp"_fix_nve_sphere.html, "nvt/cuda"_fix_nh.html, +"qeq/comb/omp"_fix_qeq_comb.html, "setforce/cuda"_fix_setforce.html, "shake/cuda"_fix_shake.html, "temp/berendsen/cuda"_fix_temp_berendsen.html, @@ -682,7 +685,7 @@ package"_Section_start.html#start_3. "eff/cut"_pair_eff.html, "lj/coul"_pair_lj_coul.html, "lj/sf"_pair_lj_sf.html, -"reax/c"_pair_reax_c.html, +"reax/c"_pair_reax_c.html "sph/heatconduction"_pair_heatconduction.html, "sph/idealgas"_pair_idealgas.html, "sph/lj"_pair_lj.html, @@ -694,57 +697,118 @@ 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, "born/coul/long/cuda"_pair_born.html, +"born/coul/long/omp"_pair_born.html, +"born/omp"_pair_born.html, "buck/coul/cut/cuda"_pair_buck.html, +"buck/coul/cut/omp"_pair_buck.html, "buck/coul/long/cuda"_pair_buck.html, +"buck/coul/long/omp"_pair_buck.html, +"buck/coul/omp"_pair_buck_coul.html, "buck/cuda"_pair_buck.html, +"buck/omp"_pair_buck.html, "cg/cmm/coul/cut/cuda"_pair_cmm.html, "cg/cmm/coul/debye/cuda"_pair_cmm.html, "cg/cmm/coul/long/cuda"_pair_cmm.html, "cg/cmm/coul/long/gpu"_pair_cmm.html, "cg/cmm/cuda"_pair_cmm.html, "cg/cmm/gpu"_pair_cmm.html, +"colloid/omp"_pair_colloid.html, +"comb/omp"_pair_comb.html, +"coul/cut/omp"_pair_coul.html, +"coul/debye/omp"_pair_coul.html, "coul/long/gpu"_pair_coul.html, +"coul/long/omp"_pair_coul.html, +"dipole/cut/omp"_pair_dipole.html, +"dipole/sf/omp"_pair_dipole.html, +"dpd/omp"_pair_dpd.html, +"dpd/tstat/omp"_pair_dpd.html, "eam/alloy/cuda"_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/omp"_pair_eam.html, "eam/fs/opt"_pair_eam.html, +"eam/omp"_pair_eam.html, "eam/opt"_pair_eam.html, +"edip/omp"_pair_edip.html, +"eim/omp"_pair_eim.html, +"gauss/omp"_pair_gauss.html, "gayberne/gpu"_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, "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/omp"_pair_charmm.html, "lj/charmm/coul/long/opt"_pair_charmm.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/cuda"_pair_class2.html, "lj/class2/gpu"_pair_class2.html, +"lj/class2/omp"_pair_class2.html, +"lj/coul/omp"_pair_lj_coul.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/debye/cuda"_pair_lj.html, +"lj/cut/coul/debye/omp"_pair_lj.html, "lj/cut/coul/long/cuda"_pair_lj.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/long/tip4p/omp"_pair_lj.html, "lj/cut/coul/long/tip4p/opt"_pair_lj.html, "lj/cut/cuda"_pair_lj.html, "lj/cut/experimental/cuda"_pair_lj.html, "lj/cut/gpu"_pair_lj.html, +"lj/cut/omp"_pair_lj.html, "lj/cut/opt"_pair_lj.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/omp"_pair_gromacs.html, +"lj/sf/omp"_pair_lj_sf.html, "lj/smooth/cuda"_pair_lj_smooth.html, +"lj/smooth/omp"_pair_lj_smooth.html, "lj96/cut/cuda"_pair_lj96.html, "lj96/cut/gpu"_pair_lj96.html, +"lj96/cut/omp"_pair_lj96.html, +"lubricate/omp"_pair_lubricate.html, "morse/cuda"_pair_morse.html, "morse/gpu"_pair_morse.html, +"morse/omp"_pair_morse.html, "morse/opt"_pair_morse.html, -"resquared/gpu"_pair_resquared.html :tb(c=4,ea=c) +"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/omp"_pair_soft.html, +"sw/omp"_pair_sw.html, +"table/omp"_pair_table.html, +"tersoff/omp"_pair_tersoff.html, +"tersoff/zbl/omp"_pair_tersoff_zbl.html, +"yukawa/omp"_pair_yukawa.html, +"yukawa/colloid/omp"_pair_yukawa_colloid.html :tb(c=4,ea=c) :line @@ -771,6 +835,12 @@ 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. + +"hybrid/omp"_bond_hybrid.html :tb(c=4,ea=c) + :line Angle_style potentials :h4 @@ -797,6 +867,12 @@ package"_Section_start.html#start_3. "cosine/shift"_angle_cosine_shift.html, "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. + +"hybrid/omp"_angle_hybrid.html :tb(c=4,ea=c) + :line Dihedral_style potentials :h4 @@ -820,6 +896,19 @@ package"_Section_start.html#start_3. "cosine/shift/exp"_dihedral_cosine_shift_exp.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. + +"hybrid/omp"_dihedral_hybrid.html, +"charmm/omp"_dihedral_charmm.html, +"class2/omp"_dihedral_class2.html, +"cosine/shift/exp/omp"_dihedral_cosine_shift_exp.html, +"harmonic/omp"_dihedral_harmonic.html, +"helix/omp"_dihedral_helix.html, +"multi/harmonic/omp"_dihedral_multi_harmonic.html, +"opls/omp"_dihedral_opls.html :tb(c=4,ea=c,w=100) + :line Improper_style potentials :h4 @@ -835,6 +924,12 @@ description: "harmonic"_improper_harmonic.html, "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. + +"hybrid/omp"_improper_hybrid.html :tb(c=4,ea=c,w=100) + :line Kspace solvers :h4 diff --git a/doc/Section_packages.html b/doc/Section_packages.html index 8c082f1096..64de0748ee 100644 --- a/doc/Section_packages.html +++ b/doc/Section_packages.html @@ -97,6 +97,7 @@ E.g. "peptide" refers to the examples/peptide directory. USER-CUDA NVIDIA GPU styles Christian Trott (U Tech Ilmenau) accelerate USER/cuda - lib/cuda USER-EFF electron force field Andres Jaramillo-Botero (Caltech) pair_style eff/cut USER/eff eff - USER-EWALDN Ewald for 1/R^n Pieter in' t Veld (BASF) kspace_style - - - +USER-OMP OpenMP threaded styles Axel Kohlmeyer (Temple U) accelerate - - - USER-REAXC C version of ReaxFF Metin Aktulga (LBNL) pair_style reaxc reax - - USER-SPH smoothed particle hydrodynamics Georg Ganzenmuller (EMI) SPH_LAMMPS_userguide.pdf USER/sph sph - @@ -327,6 +328,21 @@ directly if you have questions.


+

USER-OMP package +

+

This package provides OpenMP multi-threading support and +other optimizations of various LAMMPS pair styles, dihedral +styles, and fix styles. +

+

See this section of the manual to get started: +

+

Section_accelerate +

+

The person who created this package is Axel Kohlmeyer at Temple U +(akohlmey at gmail.com). Contact him directly if you have questions. +

+
+

USER-REAXC package

This package contains a implementation for LAMMPS of the ReaxFF force diff --git a/doc/Section_packages.txt b/doc/Section_packages.txt index 3dfad2f11b..928820c7df 100644 --- a/doc/Section_packages.txt +++ b/doc/Section_packages.txt @@ -89,6 +89,7 @@ USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style cg/cm 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-EWALDN, Ewald for 1/R^n, Pieter in' t Veld (BASF), "kspace_style"_kspace_style.html, -, -, - +USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "accelerate"_Section_accelerate.html#acc_2, -, -, - USER-REAXC, C version of ReaxFF, Metin Aktulga (LBNL), "pair_style reaxc"_pair_reax_c.html, reax, -, - USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "SPH_LAMMPS_userguide.pdf"_USER/sph/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, - :tb(ea=c) @@ -315,6 +316,21 @@ directly if you have questions. :line +USER-OMP package :h4 + +This package provides OpenMP multi-threading support and +other optimizations of various LAMMPS pair styles, dihedral +styles, and fix styles. + +See this section of the manual to get started: + +"Section_accelerate"_Section_accelerate.html#acc_2 + +The person who created this package is Axel Kohlmeyer at Temple U +(akohlmey at gmail.com). Contact him directly if you have questions. + +:line + USER-REAXC package :h4 This package contains a implementation for LAMMPS of the ReaxFF force diff --git a/doc/Section_start.html b/doc/Section_start.html index 976e2666e9..bfe24d404e 100644 --- a/doc/Section_start.html +++ b/doc/Section_start.html @@ -978,18 +978,18 @@ partition screen files file.N.

-suffix style 
 

Use variants of various styles if they exist. The specified style can -be opt or gpu or cuda. These refer to optional packages that +be opt, omp, gpu, or cuda. These refer to optional packages that LAMMPS can be built with, as described above in Section 2.3. The "opt" style corrsponds to the OPT package, the -"gpu" style to the GPU package, and the "cuda" style to the USER-CUDA -package. +"omp" style to the USER-OMP package, the "gpu" style to the GPU +package, and the "cuda" style to the USER-CUDA package.

As an example, all of the packages provide a pair_style -lj/cut variant, with style names lj/cut/opt or -lj/cut/gpu or lj/cut/cuda. A variant styles can be specified +lj/cut variant, with style names lj/cut/opt, lj/cut/omp, +lj/cut/gpu, or lj/cut/cuda. A variant styles can be specified explicitly in your input script, e.g. pair_style lj/cut/gpu. If the -suffix switch is used, you do not need to modify your input script. -The specified suffix (opt,gpu,cuda) is automatically appended whenever +The specified suffix (opt,omp,gpu,cuda) is automatically appended whenever your input script command creates a new atom, pair, fix, compute, or run style. atom, pair, fix, compute, or integrate diff --git a/doc/Section_start.txt b/doc/Section_start.txt index fad3959e79..5ae3fb715c 100644 --- a/doc/Section_start.txt +++ b/doc/Section_start.txt @@ -970,18 +970,18 @@ partition screen files file.N. -suffix style :pre Use variants of various styles if they exist. The specified style can -be {opt} or {gpu} or {cuda}. These refer to optional packages that +be {opt}, {omp}, {gpu}, or {cuda}. These refer to optional packages that LAMMPS can be built with, as described above in "Section 2.3"_#start_3. The "opt" style corrsponds to the OPT package, the -"gpu" style to the GPU package, and the "cuda" style to the USER-CUDA -package. +"omp" style to the USER-OMP package, the "gpu" style to the GPU +package, and the "cuda" style to the USER-CUDA package. As an example, all of the packages provide a "pair_style -lj/cut"_pair_lj.html variant, with style names lj/cut/opt or -lj/cut/gpu or lj/cut/cuda. A variant styles can be specified +lj/cut"_pair_lj.html variant, with style names lj/cut/opt, lj/cut/omp, +lj/cut/gpu, or lj/cut/cuda. A variant styles can be specified explicitly in your input script, e.g. pair_style lj/cut/gpu. If the -suffix switch is used, you do not need to modify your input script. -The specified suffix (opt,gpu,cuda) is automatically appended whenever +The specified suffix (opt,omp,gpu,cuda) is automatically appended whenever your input script command creates a new "atom"_atom_style.html, "pair"_pair_style.html, "fix"_fix.html, "compute"_compute.html, or "run"_run_style.html style. atom, pair, fix, compute, or integrate diff --git a/doc/angle_hybrid.html b/doc/angle_hybrid.html index bd7ff2db01..a9cd04b369 100644 --- a/doc/angle_hybrid.html +++ b/doc/angle_hybrid.html @@ -11,6 +11,8 @@

angle_style hybrid command

+

angle_style hybrid/omp command +

Syntax:

angle_style hybrid style1 style2 ... 
@@ -74,6 +76,34 @@ in place of an angle style, either in a input script angle_coeff
 command or in the data file, if you desire to turn off interactions
 for specific angle types.
 

+
+ +

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 of the manual. +

+

Since the hybrid style delegates computation to the individual +sub-styles, the suffix versions of the hybrid styles are used +to propagate the corresponding suffix to all sub-styles, if those +accelerated versions exist. Otherwise the non-accelerated version +will be used. +

+

The individual accelerated sub-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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

+

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

+
+

Restrictions:

This angle style can only be used if LAMMPS was built with the diff --git a/doc/angle_hybrid.txt b/doc/angle_hybrid.txt index 2996d3ddb8..6662216b4c 100644 --- a/doc/angle_hybrid.txt +++ b/doc/angle_hybrid.txt @@ -7,6 +7,7 @@ :line angle_style hybrid command :h3 +angle_style hybrid/omp command :h3 [Syntax:] @@ -71,6 +72,34 @@ in place of an angle style, either in a input script angle_coeff command or in the data file, if you desire to turn off interactions for specific angle types. +: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. + +Since the {hybrid} style delegates computation to the individual +sub-styles, the suffix versions of the {hybrid} styles are used +to propagate the corresponding suffix to all sub-styles, if those +accelerated versions exist. Otherwise the non-accelerated version +will be used. + +The individual accelerated sub-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:] This angle style can only be used if LAMMPS was built with the diff --git a/doc/bond_hybrid.html b/doc/bond_hybrid.html index b9073bd9d1..fc1a85093f 100644 --- a/doc/bond_hybrid.html +++ b/doc/bond_hybrid.html @@ -11,6 +11,8 @@

bond_style hybrid command

+

bond_style hybrid/omp command +

Syntax:

bond_style hybrid style1 style2 ... 
@@ -57,6 +59,34 @@ place of a bond style, either in a input script bond_coeff command or
 in the data file, if you desire to turn off interactions for specific
 bond types.
 

+
+ +

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 of the manual. +

+

Since the hybrid style delegates computation to the individual +sub-styles, the suffix versions of the hybrid styles are used +to propagate the corresponding suffix to all sub-styles, if those +accelerated versions exist. Otherwise the non-accelerated version +will be used. +

+

The individual accelerated sub-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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

+

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

+
+

Restrictions:

This bond style can only be used if LAMMPS was built with the diff --git a/doc/bond_hybrid.txt b/doc/bond_hybrid.txt index f4a9959229..683e5cd73f 100644 --- a/doc/bond_hybrid.txt +++ b/doc/bond_hybrid.txt @@ -7,6 +7,7 @@ :line bond_style hybrid command :h3 +bond_style hybrid/omp command :h3 [Syntax:] @@ -54,6 +55,34 @@ place of a bond style, either in a input script bond_coeff command or in the data file, if you desire to turn off interactions for specific bond types. +: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. + +Since the {hybrid} style delegates computation to the individual +sub-styles, the suffix versions of the {hybrid} styles are used +to propagate the corresponding suffix to all sub-styles, if those +accelerated versions exist. Otherwise the non-accelerated version +will be used. + +The individual accelerated sub-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:] This bond style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_charmm.html b/doc/dihedral_charmm.html index 5a30dd7a46..6c3104c6e3 100644 --- a/doc/dihedral_charmm.html +++ b/doc/dihedral_charmm.html @@ -11,6 +11,8 @@

dihedral_style charmm command

+

dihedral_style charmm/omp command +

Syntax:

dihedral_style charmm 
@@ -67,6 +69,30 @@ weighting factors (4th coeff above) should be set to 0.0.  In this
 case, you can use any pair style you wish, since the dihedral does not
 need any 1-4 information.
 

+
+ +

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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

+

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

+
+

Restrictions:

This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_charmm.txt b/doc/dihedral_charmm.txt index 4105573458..c0b959ffb5 100644 --- a/doc/dihedral_charmm.txt +++ b/doc/dihedral_charmm.txt @@ -7,6 +7,7 @@ :line dihedral_style charmm command :h3 +dihedral_style charmm/omp command :h3 [Syntax:] @@ -64,6 +65,30 @@ weighting factors (4th coeff above) should be set to 0.0. In this case, you can use any pair style you wish, since the dihedral does not need any 1-4 information. +: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:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_class2.html b/doc/dihedral_class2.html index 471ccdd17d..79e7b47d92 100644 --- a/doc/dihedral_class2.html +++ b/doc/dihedral_class2.html @@ -11,6 +11,8 @@

dihedral_style class2 command

+

dihedral_style class2/omp command +

Syntax:

dihedral_style class2 
@@ -137,6 +139,30 @@ listed under a "BondBond13 Coeffs" heading and you must leave out the
 
  • r1 (distance)
  • r3 (distance) +
    + +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_class2.txt b/doc/dihedral_class2.txt index 21e37cb12b..ab60aa3812 100644 --- a/doc/dihedral_class2.txt +++ b/doc/dihedral_class2.txt @@ -7,6 +7,7 @@ :line dihedral_style class2 command :h3 +dihedral_style class2/omp command :h3 [Syntax:] @@ -134,6 +135,30 @@ N (energy/distance^2) r1 (distance) r3 (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:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_cosine_shift_exp.html b/doc/dihedral_cosine_shift_exp.html index a4927685d0..c6ab2cae79 100644 --- a/doc/dihedral_cosine_shift_exp.html +++ b/doc/dihedral_cosine_shift_exp.html @@ -11,6 +11,8 @@

    dihedral_style cosine/shift/exp command

    +

    dihedral_style cosine/shift/exp/omp command +

    Syntax:

    dihedral_style cosine/shift/exp 
    @@ -49,6 +51,30 @@ commands:
     
  • theta (angle)
  • A (real number) +
    + +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_cosine_shift_exp.txt b/doc/dihedral_cosine_shift_exp.txt index dd49b2759b..d1e1c8223b 100644 --- a/doc/dihedral_cosine_shift_exp.txt +++ b/doc/dihedral_cosine_shift_exp.txt @@ -7,6 +7,7 @@ :line dihedral_style cosine/shift/exp command :h3 +dihedral_style cosine/shift/exp/omp command :h3 [Syntax:] @@ -46,6 +47,30 @@ umin (energy) theta (angle) 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:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_harmonic.html b/doc/dihedral_harmonic.html index 68a8a6bbca..d8c3a73f69 100644 --- a/doc/dihedral_harmonic.html +++ b/doc/dihedral_harmonic.html @@ -11,6 +11,8 @@

    dihedral_style harmonic command

    +

    dihedral_style harmonic/omp command +

    Syntax:

    dihedral_style harmonic 
    @@ -35,6 +37,30 @@ or read_restart commands:
     
  • d (+1 or -1)
  • n (integer >= 0) +
    + +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_harmonic.txt b/doc/dihedral_harmonic.txt index bb4192f816..a076931a0a 100644 --- a/doc/dihedral_harmonic.txt +++ b/doc/dihedral_harmonic.txt @@ -7,6 +7,7 @@ :line dihedral_style harmonic command :h3 +dihedral_style harmonic/omp command :h3 [Syntax:] @@ -32,6 +33,30 @@ K (energy) d (+1 or -1) n (integer >= 0) :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:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_helix.html b/doc/dihedral_helix.html index 93dd552164..86b3728339 100644 --- a/doc/dihedral_helix.html +++ b/doc/dihedral_helix.html @@ -11,6 +11,8 @@

    dihedral_style helix command

    +

    dihedral_style helix/omp command +

    Syntax:

    dihedral_style helix 
    @@ -43,6 +45,30 @@ or read_restart commands:
     
  • B (energy)
  • C (energy) +
    + +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_helix.txt b/doc/dihedral_helix.txt index 3ff9b53898..8792c10767 100644 --- a/doc/dihedral_helix.txt +++ b/doc/dihedral_helix.txt @@ -7,6 +7,7 @@ :line dihedral_style helix command :h3 +dihedral_style helix/omp command :h3 [Syntax:] @@ -40,6 +41,30 @@ A (energy) B (energy) C (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:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_hybrid.html b/doc/dihedral_hybrid.html index 07e9f6ee41..4bee37a9e2 100644 --- a/doc/dihedral_hybrid.html +++ b/doc/dihedral_hybrid.html @@ -11,6 +11,8 @@

    dihedral_style hybrid command

    +

    dihedral_style hybrid/omp command +

    Syntax:

    dihedral_style hybrid style1 style2 ... 
    @@ -75,6 +77,34 @@ in place of a dihedral style, either in a input script dihedral_coeff
     command or in the data file, if you desire to turn off interactions
     for specific dihedral types.
     

    +
    + +

    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 of the manual. +

    +

    Since the hybrid style delegates computation to the individual +sub-styles, the suffix versions of the hybrid styles are used +to propagate the corresponding suffix to all sub-styles, if those +accelerated versions exist. Otherwise the non-accelerated version +will be used. +

    +

    The individual accelerated sub-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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_hybrid.txt b/doc/dihedral_hybrid.txt index 4ccf8ef057..6a64359db1 100644 --- a/doc/dihedral_hybrid.txt +++ b/doc/dihedral_hybrid.txt @@ -7,6 +7,7 @@ :line dihedral_style hybrid command :h3 +dihedral_style hybrid/omp command :h3 [Syntax:] @@ -72,6 +73,34 @@ in place of a dihedral style, either in a input script dihedral_coeff command or in the data file, if you desire to turn off interactions for specific dihedral types. +: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. + +Since the {hybrid} style delegates computation to the individual +sub-styles, the suffix versions of the {hybrid} styles are used +to propagate the corresponding suffix to all sub-styles, if those +accelerated versions exist. Otherwise the non-accelerated version +will be used. + +The individual accelerated sub-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:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_multi_harmonic.html b/doc/dihedral_multi_harmonic.html index f63c22fc24..10601f3362 100644 --- a/doc/dihedral_multi_harmonic.html +++ b/doc/dihedral_multi_harmonic.html @@ -11,6 +11,8 @@

    dihedral_style multi/harmonic command

    +

    dihedral_style multi/harmonic/omp command +

    Syntax:

    dihedral_style multi/harmonic 
    @@ -37,6 +39,30 @@ or read_restart commands:
     
  • A4 (energy)
  • A5 (energy) +
    + +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_multi_harmonic.txt b/doc/dihedral_multi_harmonic.txt index d0196279bf..505857fe81 100644 --- a/doc/dihedral_multi_harmonic.txt +++ b/doc/dihedral_multi_harmonic.txt @@ -7,6 +7,7 @@ :line dihedral_style multi/harmonic command :h3 +dihedral_style multi/harmonic/omp command :h3 [Syntax:] @@ -34,6 +35,30 @@ A3 (energy) A4 (energy) A5 (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:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_opls.html b/doc/dihedral_opls.html index 39cd3f6b92..e0656dd837 100644 --- a/doc/dihedral_opls.html +++ b/doc/dihedral_opls.html @@ -11,6 +11,8 @@

    dihedral_style opls command

    +

    dihedral_style opls/omp command +

    Syntax:

    dihedral_style opls 
    @@ -41,6 +43,30 @@ or read_restart commands:
     
  • K3 (energy)
  • K4 (energy) +
    + +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/dihedral_opls.txt b/doc/dihedral_opls.txt index 530201899a..c43e7a279e 100644 --- a/doc/dihedral_opls.txt +++ b/doc/dihedral_opls.txt @@ -7,6 +7,7 @@ :line dihedral_style opls command :h3 +dihedral_style opls/omp command :h3 [Syntax:] @@ -38,6 +39,30 @@ K2 (energy) K3 (energy) K4 (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:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/fix_gravity.html b/doc/fix_gravity.html index 7823383666..fbc2fce7f3 100644 --- a/doc/fix_gravity.html +++ b/doc/fix_gravity.html @@ -13,6 +13,8 @@

    fix gravity/cuda command

    +

    fix gravity/omp command +

    Syntax:

    fix ID group gravity style magnitude args 
    @@ -89,16 +91,17 @@ by (x,y,z).  For 2d systems, the z component is ignored.
     


    -

    Styles with a cuda 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. +

    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 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 package. They are -only enabled if LAMMPS was built with that package. See the Making -LAMMPS section for more info. +

    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 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 diff --git a/doc/fix_gravity.txt b/doc/fix_gravity.txt index f383755ac5..bad5edc997 100644 --- a/doc/fix_gravity.txt +++ b/doc/fix_gravity.txt @@ -8,6 +8,7 @@ fix gravity command :h3 fix gravity/cuda command :h3 +fix gravity/omp command :h3 [Syntax:] @@ -80,16 +81,17 @@ by (x,y,z). For 2d systems, the z component is ignored. :line -Styles with a {cuda} 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. +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 package. They are -only enabled if LAMMPS was built with that package. See the "Making -LAMMPS"_Section_start.html#start_3 section for more info. +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 diff --git a/doc/fix_nve_sphere.html b/doc/fix_nve_sphere.html index 887985242a..f2f5678cd7 100644 --- a/doc/fix_nve_sphere.html +++ b/doc/fix_nve_sphere.html @@ -11,6 +11,8 @@

    fix nve/sphere command

    +

    fix nve/sphere/omp command +

    Syntax:

    fix ID group-ID nve/sphere 
    @@ -49,6 +51,30 @@ during the time integration.  This option should be used for models
     where a dipole moment is assigned to particles via use of the
     atom_style dipole command.
     

    +
    + +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restart, fix_modify, output, run start/stop, minimize info:

    No information about this fix is written to binary restart diff --git a/doc/fix_nve_sphere.txt b/doc/fix_nve_sphere.txt index 05080e58a1..3c5864d3f4 100755 --- a/doc/fix_nve_sphere.txt +++ b/doc/fix_nve_sphere.txt @@ -7,6 +7,7 @@ :line fix nve/sphere command :h3 +fix nve/sphere/omp command :h3 [Syntax:] @@ -41,6 +42,30 @@ during the time integration. This option should be used for models where a dipole moment is assigned to particles via use of the "atom_style dipole"_atom_style.html command. +: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 + [Restart, fix_modify, output, run start/stop, minimize info:] No information about this fix is written to "binary restart diff --git a/doc/fix_qeq_comb.html b/doc/fix_qeq_comb.html index b6c5d437ff..c66b49dc4d 100644 --- a/doc/fix_qeq_comb.html +++ b/doc/fix_qeq_comb.html @@ -11,6 +11,8 @@

    fix qeq/comb command

    +

    fix qeq/comb/omp command +

    Syntax:

    fix ID group-ID qeq/comb Nevery precision keyword value ... 
    @@ -66,6 +68,30 @@ performing charge equilibration (more iterations) and accuracy.
     

    If the file keyword is used, then information about each equilibration calculation is written to the specifed file.

    +
    + +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restart, fix_modify, output, run start/stop, minimize info:

    No information about this fix is written to binary restart diff --git a/doc/fix_qeq_comb.txt b/doc/fix_qeq_comb.txt index 8c8e53d039..3fbb9dc7b9 100644 --- a/doc/fix_qeq_comb.txt +++ b/doc/fix_qeq_comb.txt @@ -7,6 +7,7 @@ :line fix qeq/comb command :h3 +fix qeq/comb/omp command :h3 [Syntax:] @@ -56,6 +57,30 @@ performing charge equilibration (more iterations) and accuracy. If the {file} keyword is used, then information about each equilibration calculation is written to the specifed file. +: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 + [Restart, fix_modify, output, run start/stop, minimize info:] No information about this fix is written to "binary restart diff --git a/doc/improper_hybrid.html b/doc/improper_hybrid.html index 52b68f4bda..e00479867f 100644 --- a/doc/improper_hybrid.html +++ b/doc/improper_hybrid.html @@ -11,6 +11,8 @@

    improper_style hybrid command

    +

    improper_style hybrid/omp command +

    Syntax:

    improper_style hybrid style1 style2 ... 
    @@ -53,6 +55,34 @@ type will then be ignored.
     the improper_coeff command, if you desire to turn off certain improper
     types.
     

    +
    + +

    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 of the manual. +

    +

    Since the hybrid style delegates computation to the individual +sub-styles, the suffix versions of the hybrid styles are used +to propagate the corresponding suffix to all sub-styles, if those +accelerated versions exist. Otherwise the non-accelerated version +will be used. +

    +

    The individual accelerated sub-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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This improper style can only be used if LAMMPS was built with the diff --git a/doc/improper_hybrid.txt b/doc/improper_hybrid.txt index ee9dfc5718..77d62b2e64 100644 --- a/doc/improper_hybrid.txt +++ b/doc/improper_hybrid.txt @@ -7,6 +7,7 @@ :line improper_style hybrid command :h3 +improper_style hybrid/omp command :h3 [Syntax:] @@ -50,6 +51,34 @@ An improper style of {none} can be specified as the 2nd argument to the improper_coeff command, if you desire to turn off certain improper types. +: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. + +Since the {hybrid} style delegates computation to the individual +sub-styles, the suffix versions of the {hybrid} styles are used +to propagate the corresponding suffix to all sub-styles, if those +accelerated versions exist. Otherwise the non-accelerated version +will be used. + +The individual accelerated sub-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:] This improper style can only be used if LAMMPS was built with the diff --git a/doc/pair_adp.html b/doc/pair_adp.html index 1013ed6d75..34bf494229 100644 --- a/doc/pair_adp.html +++ b/doc/pair_adp.html @@ -11,6 +11,8 @@

    pair_style adp command

    +

    pair_style adp/omp command +

    Syntax:

    pair_style adp 
    @@ -118,6 +120,28 @@ the u(r), the w(r) arrays are listed.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_adp.txt b/doc/pair_adp.txt index cf66af91ca..4eef1d675e 100644 --- a/doc/pair_adp.txt +++ b/doc/pair_adp.txt @@ -7,6 +7,7 @@ :line pair_style adp command :h3 +pair_style adp/omp command :h3 [Syntax:] @@ -115,6 +116,28 @@ the u(r), the w(r) arrays are listed. :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]: For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_airebo.html b/doc/pair_airebo.html index 290245bed3..282e1affbf 100644 --- a/doc/pair_airebo.html +++ b/doc/pair_airebo.html @@ -11,8 +11,12 @@

    pair_style airebo command

    +

    pair_style airebo/omp command +

    pair_style rebo command

    +

    pair_style rebo/omp command +

    Syntax:

    pair_style style cutoff LJ_flag TORSION_flag 
    @@ -120,6 +124,28 @@ it was fit, so modifying the file should be done cautiously.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    These pair styles do not support the pair_modify diff --git a/doc/pair_airebo.txt b/doc/pair_airebo.txt index 5d552132fd..71c7ea071a 100644 --- a/doc/pair_airebo.txt +++ b/doc/pair_airebo.txt @@ -7,7 +7,9 @@ :line pair_style airebo command :h3 +pair_style airebo/omp command :h3 pair_style rebo command :h3 +pair_style rebo/omp command :h3 [Syntax:] @@ -116,6 +118,28 @@ it was fit, so modifying the file should be done cautiously. :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]: These pair styles do not support the "pair_modify"_pair_modify.html diff --git a/doc/pair_born.html b/doc/pair_born.html index e396552aad..e5d4038a78 100644 --- a/doc/pair_born.html +++ b/doc/pair_born.html @@ -11,10 +11,14 @@

    pair_style born command

    +

    pair_style born/omp command +

    pair_style born/coul/long command

    pair_style born/coul/long/cuda command

    +

    pair_style born/coul/long/omp command +

    Syntax:

    pair_style style args 
    @@ -89,15 +93,15 @@ Coulombic cutoff specified in the pair_style command.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_born.txt b/doc/pair_born.txt index 56e1515dae..652e7b4dda 100644 --- a/doc/pair_born.txt +++ b/doc/pair_born.txt @@ -8,8 +8,10 @@ :line pair_style born command :h3 +pair_style born/omp command :h3 pair_style born/coul/long command :h3 pair_style born/coul/long/cuda command :h3 +pair_style born/coul/long/omp command :h3 [Syntax:] @@ -84,15 +86,15 @@ Coulombic cutoff specified in the pair_style command. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_buck.html b/doc/pair_buck.html index b0d50311ee..a7b8c76aac 100644 --- a/doc/pair_buck.html +++ b/doc/pair_buck.html @@ -13,14 +13,20 @@

    pair_style buck/cuda command

    +

    pair_style buck/omp command +

    pair_style buck/coul/cut command

    pair_style buck/coul/cut/cuda 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/omp command +

    Syntax:

    pair_style style args 
    @@ -110,15 +116,15 @@ pair_style command.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_buck.txt b/doc/pair_buck.txt index 40e095fb64..1f875f9ac4 100644 --- a/doc/pair_buck.txt +++ b/doc/pair_buck.txt @@ -8,10 +8,13 @@ pair_style buck command :h3 pair_style buck/cuda command :h3 +pair_style buck/omp command :h3 pair_style buck/coul/cut command :h3 pair_style buck/coul/cut/cuda command :h3 +pair_style buck/coul/cut/omp command :h3 pair_style buck/coul/long command :h3 pair_style buck/coul/long/cuda command :h3 +pair_style buck/coul/long/omp command :h3 [Syntax:] @@ -101,15 +104,15 @@ pair_style command. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_buck_coul.html b/doc/pair_buck_coul.html index cfb237e58d..149fe36e3d 100644 --- a/doc/pair_buck_coul.html +++ b/doc/pair_buck_coul.html @@ -11,6 +11,8 @@

    pair_style buck/coul command

    +

    pair_style buck/coul/omp command +

    Syntax:

    pair_style buck/coul flag_buck flag_coul cutoff (cutoff2) 
    @@ -103,6 +105,28 @@ global Coulombic cutoff is allowed.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    This pair styles does not support mixing. Thus, coefficients for all diff --git a/doc/pair_buck_coul.txt b/doc/pair_buck_coul.txt index 16638246a9..4db2117094 100644 --- a/doc/pair_buck_coul.txt +++ b/doc/pair_buck_coul.txt @@ -7,6 +7,7 @@ :line pair_style buck/coul command :h3 +pair_style buck/coul/omp command :h3 [Syntax:] @@ -95,6 +96,28 @@ global Coulombic cutoff is allowed. :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]: This pair styles does not support mixing. Thus, coefficients for all diff --git a/doc/pair_charmm.html b/doc/pair_charmm.html index 0f1b7c572e..50dcbe5e7d 100644 --- a/doc/pair_charmm.html +++ b/doc/pair_charmm.html @@ -13,10 +13,14 @@

    pair_style lj/charmm/coul/charmm/cuda command

    +

    pair_style lj/charmm/coul/charmm/omp command +

    pair_style lj/charmm/coul/charmm/implicit command

    pair_style lj/charmm/coul/charmm/implicit/cuda command

    +

    pair_style lj/charmm/coul/charmm/implicit/omp command +

    pair_style lj/charmm/coul/long command

    pair_style lj/charmm/coul/long/cuda command @@ -25,6 +29,8 @@

    pair_style lj/charmm/coul/long/opt command

    +

    pair_style lj/charmm/coul/long/omp command +

    Syntax:

    pair_style style args 
    @@ -117,15 +123,15 @@ the pair_style command.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_charmm.txt b/doc/pair_charmm.txt index 7e38167b27..08fe292579 100644 --- a/doc/pair_charmm.txt +++ b/doc/pair_charmm.txt @@ -8,12 +8,15 @@ pair_style lj/charmm/coul/charmm command :h3 pair_style lj/charmm/coul/charmm/cuda command :h3 +pair_style lj/charmm/coul/charmm/omp command :h3 pair_style lj/charmm/coul/charmm/implicit command :h3 pair_style lj/charmm/coul/charmm/implicit/cuda command :h3 +pair_style lj/charmm/coul/charmm/implicit/omp command :h3 pair_style lj/charmm/coul/long command :h3 pair_style lj/charmm/coul/long/cuda 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/omp command :h3 [Syntax:] @@ -106,15 +109,15 @@ the pair_style command. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_class2.html b/doc/pair_class2.html index f379c35fcc..b4fc597158 100644 --- a/doc/pair_class2.html +++ b/doc/pair_class2.html @@ -15,16 +15,22 @@

    pair_style lj/class2/gpu command

    +

    pair_style lj/class2/omp command +

    pair_style lj/class2/coul/cut command

    pair_style lj/class2/coul/cut/cuda command

    +

    pair_style lj/class2/coul/cut/omp command +

    pair_style lj/class2/coul/long command

    pair_style lj/class2/coul/long/cuda command

    pair_style lj/class2/coul/long/gpu command

    +

    pair_style lj/class2/coul/long/omp command +

    Syntax:

    pair_style style args 
    @@ -108,15 +114,15 @@ cutoff distance.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    @@ -128,6 +134,8 @@ use the suffix command in your input script.

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients diff --git a/doc/pair_class2.txt b/doc/pair_class2.txt index 881b458f35..3013727493 100644 --- a/doc/pair_class2.txt +++ b/doc/pair_class2.txt @@ -9,11 +9,14 @@ pair_style lj/class2 command :h3 pair_style lj/class2/cuda command :h3 pair_style lj/class2/gpu command :h3 +pair_style lj/class2/omp command :h3 pair_style lj/class2/coul/cut command :h3 pair_style lj/class2/coul/cut/cuda command :h3 +pair_style lj/class2/coul/cut/omp command :h3 pair_style lj/class2/coul/long command :h3 pair_style lj/class2/coul/long/cuda command :h3 pair_style lj/class2/coul/long/gpu command :h3 +pair_style lj/class2/coul/long/omp command :h3 [Syntax:] @@ -97,15 +100,15 @@ cutoff distance. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. @@ -117,6 +120,8 @@ 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]: For atom type pairs I,J and I != J, the epsilon and sigma coefficients diff --git a/doc/pair_colloid.html b/doc/pair_colloid.html index 7fb70fa85f..a1754fd5df 100644 --- a/doc/pair_colloid.html +++ b/doc/pair_colloid.html @@ -11,6 +11,8 @@

    pair_style colloid command

    +

    pair_style colloid/omp command +

    Syntax:

    pair_style colloid cutoff 
    @@ -125,6 +127,28 @@ commands for efficiency: neighbor multi and
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the A, sigma, d1, and d2 diff --git a/doc/pair_colloid.txt b/doc/pair_colloid.txt index 7a519852e8..8a442ea078 100644 --- a/doc/pair_colloid.txt +++ b/doc/pair_colloid.txt @@ -7,6 +7,7 @@ :line pair_style colloid command :h3 +pair_style colloid/omp command :h3 [Syntax:] @@ -122,6 +123,28 @@ commands for efficiency: "neighbor multi"_neighbor.html and :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]: For atom type pairs I,J and I != J, the A, sigma, d1, and d2 diff --git a/doc/pair_comb.html b/doc/pair_comb.html index 3c2f35f354..71e245c9e6 100644 --- a/doc/pair_comb.html +++ b/doc/pair_comb.html @@ -11,6 +11,8 @@

    pair_style comb command

    +

    pair_style comb/omp command +

    Syntax:

    pair_style comb 
    @@ -167,6 +169,28 @@ complex systems.  Note that alloys and complex systems require all
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_comb.txt b/doc/pair_comb.txt index 0b2cb0ae11..ed625ba629 100644 --- a/doc/pair_comb.txt +++ b/doc/pair_comb.txt @@ -7,6 +7,7 @@ :line pair_style comb command :h3 +pair_style comb/omp command :h3 [Syntax:] @@ -164,6 +165,28 @@ complex systems. Note that alloys and complex systems require all :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]: For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_coul.html b/doc/pair_coul.html index b0d9d858ce..6b6af23458 100644 --- a/doc/pair_coul.html +++ b/doc/pair_coul.html @@ -11,19 +11,24 @@

    pair_style coul/cut command

    +

    pair_style coul/cut/omp command +

    pair_style coul/debye command

    +

    pair_style coul/debye/omp command +

    pair_style coul/long command

    pair_style coul/long/gpu command

    +

    pair_style coul/long/omp command +

    Syntax:

    -
    pair_style coul/cut cutoff
    +

    pair_style coul/cut cutoff pair_style coul/debye kappa cutoff pair_style coul/long cutoff -pair_style coul/long/gpu cutoff -

    +

    • cutoff = global cutoff for Coulombic interactions
    • kappa = Debye length (inverse distance units)
    @@ -92,15 +97,15 @@ Coulombic cutoff specified in the pair_style command.


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt index 4fb60c2693..6e5e7a54ab 100644 --- a/doc/pair_coul.txt +++ b/doc/pair_coul.txt @@ -7,16 +7,18 @@ :line pair_style coul/cut command :h3 +pair_style coul/cut/omp command :h3 pair_style coul/debye command :h3 +pair_style coul/debye/omp command :h3 pair_style coul/long command :h3 pair_style coul/long/gpu command :h3 +pair_style coul/long/omp command :h3 [Syntax:] pair_style coul/cut cutoff pair_style coul/debye kappa cutoff pair_style coul/long cutoff -pair_style coul/long/gpu cutoff :pre cutoff = global cutoff for Coulombic interactions kappa = Debye length (inverse distance units) :ul @@ -86,15 +88,15 @@ Coulombic cutoff specified in the pair_style command. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_dipole.html b/doc/pair_dipole.html index 99d02a36e0..0c259887b2 100644 --- a/doc/pair_dipole.html +++ b/doc/pair_dipole.html @@ -11,8 +11,12 @@

    pair_style dipole/cut command

    +

    pair_style dipole/cut/omp command +

    pair_style dipole/sf command

    +

    pair_style dipole/sf/omp command +

    Syntax:

    pair_style dipole/cut cutoff (cutoff2) 
    @@ -120,6 +124,28 @@ type pair.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients diff --git a/doc/pair_dipole.txt b/doc/pair_dipole.txt index bb735d7a45..d71ffef2e0 100755 --- a/doc/pair_dipole.txt +++ b/doc/pair_dipole.txt @@ -7,7 +7,9 @@ :line pair_style dipole/cut command :h3 +pair_style dipole/cut/omp command :h3 pair_style dipole/sf command :h3 +pair_style dipole/sf/omp command :h3 [Syntax:] @@ -114,6 +116,28 @@ type pair. :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]: For atom type pairs I,J and I != J, the epsilon and sigma coefficients diff --git a/doc/pair_dpd.html b/doc/pair_dpd.html index 065b8c73d3..40d1dae1f0 100644 --- a/doc/pair_dpd.html +++ b/doc/pair_dpd.html @@ -11,8 +11,12 @@

    pair_style dpd command

    +

    pair_style dpd/omp command +

    pair_style dpd/tstat command

    +

    pair_style dpd/tstat/omp command +

    Syntax:

    pair_style dpd T cutoff seed
    @@ -94,6 +98,28 @@ except that A is not included.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    These pair styles do not support mixing. Thus, coefficients for all diff --git a/doc/pair_dpd.txt b/doc/pair_dpd.txt index 4b2d1081d6..2b60a59375 100644 --- a/doc/pair_dpd.txt +++ b/doc/pair_dpd.txt @@ -7,7 +7,9 @@ :line pair_style dpd command :h3 +pair_style dpd/omp command :h3 pair_style dpd/tstat command :h3 +pair_style dpd/tstat/omp command :h3 [Syntax:] @@ -90,6 +92,28 @@ except that A is not included. :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]: These pair styles do not support mixing. Thus, coefficients for all diff --git a/doc/pair_eam.html b/doc/pair_eam.html index 3584d06a9e..4f695c52e0 100644 --- a/doc/pair_eam.html +++ b/doc/pair_eam.html @@ -13,20 +13,28 @@

    pair_style eam/cuda command

    +

    pair_style eam/omp command +

    pair_style eam/opt command

    pair_style eam/alloy command

    pair_style eam/alloy/cuda command

    +

    pair_style eam/alloy/omp command +

    pair_style eam/alloy/opt command

    pair_style eam/cd command

    +

    pair_style eam/cd/omp command +

    pair_style eam/fs command

    pair_style eam/fs/cuda command

    +

    pair_style eam/fs/omp command +

    pair_style eam/fs/opt command

    Syntax: @@ -365,15 +373,15 @@ are listed.


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_eam.txt b/doc/pair_eam.txt index 5bc1779cb9..d0b06bf07b 100644 --- a/doc/pair_eam.txt +++ b/doc/pair_eam.txt @@ -8,13 +8,17 @@ pair_style eam command :h3 pair_style eam/cuda command :h3 +pair_style eam/omp command :h3 pair_style eam/opt command :h3 pair_style eam/alloy command :h3 pair_style eam/alloy/cuda command :h3 +pair_style eam/alloy/omp command :h3 pair_style eam/alloy/opt command :h3 pair_style eam/cd command :h3 +pair_style eam/cd/omp command :h3 pair_style eam/fs command :h3 pair_style eam/fs/cuda command :h3 +pair_style eam/fs/omp command :h3 pair_style eam/fs/opt command :h3 [Syntax:] @@ -353,15 +357,16 @@ are listed. :line -Styles with a {cuda}, {gpu}, 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. + +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_edip.html b/doc/pair_edip.html index 4a46880dd9..1c09c8ed49 100644 --- a/doc/pair_edip.html +++ b/doc/pair_edip.html @@ -15,6 +15,8 @@

    pair_style edip 
     
    +
    pair_style edip/omp 
    +

    Examples:

    pair_style edip @@ -100,6 +102,28 @@ the EDIP package.


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    This pair style does not support the pair_modify diff --git a/doc/pair_edip.txt b/doc/pair_edip.txt index af36fdd0b8..3494ce68f8 100644 --- a/doc/pair_edip.txt +++ b/doc/pair_edip.txt @@ -11,6 +11,7 @@ pair_style edip command :h3 [Syntax:] pair_style edip :pre +pair_style edip/omp :pre [Examples:] @@ -97,6 +98,28 @@ the EDIP package. :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]: This pair style does not support the "pair_modify"_pair_modify.html diff --git a/doc/pair_eim.html b/doc/pair_eim.html index b43368617c..484cb2505c 100644 --- a/doc/pair_eim.html +++ b/doc/pair_eim.html @@ -11,6 +11,8 @@

    pair_style eim command

    +

    pair_style eim/omp command +

    Syntax:

    pair_style style 
    @@ -132,6 +134,28 @@ needs.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Restrictions:

    This style is part of the MANYBODY package. It is only enabled if diff --git a/doc/pair_eim.txt b/doc/pair_eim.txt index 240e551b85..21c0540058 100644 --- a/doc/pair_eim.txt +++ b/doc/pair_eim.txt @@ -7,6 +7,7 @@ :line pair_style eim command :h3 +pair_style eim/omp command :h3 [Syntax:] @@ -129,6 +130,28 @@ needs. :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:] This style is part of the MANYBODY package. It is only enabled if diff --git a/doc/pair_gauss.html b/doc/pair_gauss.html index c6ceaae2ae..4a5f91c30e 100644 --- a/doc/pair_gauss.html +++ b/doc/pair_gauss.html @@ -11,6 +11,8 @@

    pair_style gauss command

    +

    pair_style gauss/omp command +

    Syntax:

    pair_style gauss cutoff 
    @@ -47,6 +49,28 @@ is used.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    This pair style does not support mixing. Thus, coefficients for all diff --git a/doc/pair_gauss.txt b/doc/pair_gauss.txt index 85fa1feea5..e3e5b19d66 100644 --- a/doc/pair_gauss.txt +++ b/doc/pair_gauss.txt @@ -7,6 +7,7 @@ :line pair_style gauss command :h3 +pair_style gauss/omp command :h3 [Syntax:] @@ -44,6 +45,28 @@ is used. :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]: This pair style does not support mixing. Thus, coefficients for all diff --git a/doc/pair_gayberne.html b/doc/pair_gayberne.html index e3d249ae4b..ff4e001ced 100644 --- a/doc/pair_gayberne.html +++ b/doc/pair_gayberne.html @@ -13,6 +13,8 @@

    pair_style gayberne/gpu command

    +

    pair_style gayberne/omp command +

    Syntax:

    pair_style gayberne gamma upsilon mu cutoff 
    @@ -132,15 +134,15 @@ pair_coeff sigma to 1.0 as well.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_gayberne.txt b/doc/pair_gayberne.txt index 6ff0f16dd5..9b3363c000 100755 --- a/doc/pair_gayberne.txt +++ b/doc/pair_gayberne.txt @@ -8,6 +8,7 @@ pair_style gayberne command :h3 pair_style gayberne/gpu command :h3 +pair_style gayberne/omp command :h3 [Syntax:] @@ -128,15 +129,15 @@ pair_coeff sigma to 1.0 as well. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_gran.html b/doc/pair_gran.html index 9e1bd6cddf..2c0056f522 100644 --- a/doc/pair_gran.html +++ b/doc/pair_gran.html @@ -13,10 +13,16 @@

    pair_style gran/cuda command

    +

    pair_style gran/omp command +

    pair_style gran/hooke/history command

    +

    pair_style gran/hooke/history/omp command +

    pair_style gran/hertz/history command

    +

    pair_style gran/hertz/history/omp command +

    Syntax:

    pair_style style Kn Kt gamma_n gamma_t xmu dampflag 
    @@ -170,15 +176,15 @@ potential.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_gran.txt b/doc/pair_gran.txt index ec11abea35..d495c010f0 100644 --- a/doc/pair_gran.txt +++ b/doc/pair_gran.txt @@ -8,8 +8,11 @@ pair_style gran/hooke command :h3 pair_style gran/cuda command :h3 +pair_style gran/omp command :h3 pair_style gran/hooke/history command :h3 +pair_style gran/hooke/history/omp command :h3 pair_style gran/hertz/history command :h3 +pair_style gran/hertz/history/omp command :h3 [Syntax:] @@ -159,15 +162,15 @@ potential. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_gromacs.html b/doc/pair_gromacs.html index 9b17b09936..aa8051d5c0 100644 --- a/doc/pair_gromacs.html +++ b/doc/pair_gromacs.html @@ -13,10 +13,14 @@

    pair_style lj/gromacs/cuda command

    +

    pair_style lj/gromacs/omp command +

    pair_style lj/gromacs/coul/gromacs command

    pair_style lj/gromacs/coul/gromacs/cuda command

    +

    pair_style lj/gromacs/coul/gromacs/omp command +

    Syntax:

    pair_style style args 
    @@ -92,15 +96,15 @@ cutoff(s) specified in the pair_style command.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_gromacs.txt b/doc/pair_gromacs.txt index a57253568e..5fc8ef3c4b 100644 --- a/doc/pair_gromacs.txt +++ b/doc/pair_gromacs.txt @@ -8,8 +8,10 @@ pair_style lj/gromacs command :h3 pair_style lj/gromacs/cuda command :h3 +pair_style lj/gromacs/omp command :h3 pair_style lj/gromacs/coul/gromacs command :h3 pair_style lj/gromacs/coul/gromacs/cuda command :h3 +pair_style lj/gromacs/coul/gromacs/omp command :h3 [Syntax:] @@ -85,15 +87,15 @@ cutoff(s) specified in the pair_style command. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_hbond_dreiding.html b/doc/pair_hbond_dreiding.html index 624b0c22b8..d412af1ef6 100644 --- a/doc/pair_hbond_dreiding.html +++ b/doc/pair_hbond_dreiding.html @@ -11,8 +11,12 @@

    pair_style hbond/dreiding/lj command

    +

    pair_style hbond/dreiding/lj/omp command +

    pair_style hbond/dreiding/morse command

    +

    pair_style hbond/dreiding/morse/omp command +

    Syntax:

    pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof 
    @@ -148,6 +152,28 @@ optional parameters.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    These pair styles do not support mixing. You must explicitly identify diff --git a/doc/pair_hbond_dreiding.txt b/doc/pair_hbond_dreiding.txt index 8f7c09f1f0..afc469a4a3 100644 --- a/doc/pair_hbond_dreiding.txt +++ b/doc/pair_hbond_dreiding.txt @@ -7,7 +7,9 @@ :line pair_style hbond/dreiding/lj command :h3 +pair_style hbond/dreiding/lj/omp command :h3 pair_style hbond/dreiding/morse command :h3 +pair_style hbond/dreiding/morse/omp command :h3 [Syntax:] @@ -144,6 +146,28 @@ optional parameters. :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]: These pair styles do not support mixing. You must explicitly identify diff --git a/doc/pair_hybrid.html b/doc/pair_hybrid.html index 8c5688c3a4..7fcba348da 100644 --- a/doc/pair_hybrid.html +++ b/doc/pair_hybrid.html @@ -11,8 +11,12 @@

    pair_style hybrid command

    +

    pair_style hybrid/omp command +

    pair_style hybrid/overlay command

    +

    pair_style hybrid/overlay/omp command +

    Syntax:

    pair_style hybrid style1 args style2 args ...
    @@ -212,6 +216,32 @@ passed to the Tersoff potential, which means it would compute no
     


    +

    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 of the manual. +

    +

    Since the hybrid and hybrid/overlay styles delegate computation +to the individual sub-styles, the suffix versions of the hybrid +and hybrid/overlay styles are used to propagate the corresponding +suffix to all sub-styles, if those versions exist. Otherwise the +non-accelerated version will be used. +

    +

    The individual accelerated sub-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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    Any pair potential settings made via the diff --git a/doc/pair_hybrid.txt b/doc/pair_hybrid.txt index 099f5e39ea..b93fe360d8 100644 --- a/doc/pair_hybrid.txt +++ b/doc/pair_hybrid.txt @@ -7,7 +7,9 @@ :line pair_style hybrid command :h3 +pair_style hybrid/omp command :h3 pair_style hybrid/overlay command :h3 +pair_style hybrid/overlay/omp command :h3 [Syntax:] @@ -208,6 +210,32 @@ passed to the Tersoff potential, which means it would compute no :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. + +Since the {hybrid} and {hybrid/overlay} styles delegate computation +to the individual sub-styles, the suffix versions of the {hybrid} +and {hybrid/overlay} styles are used to propagate the corresponding +suffix to all sub-styles, if those versions exist. Otherwise the +non-accelerated version will be used. + +The individual accelerated sub-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]: Any pair potential settings made via the diff --git a/doc/pair_lj.html b/doc/pair_lj.html index 9283346637..760e03f9f4 100644 --- a/doc/pair_lj.html +++ b/doc/pair_lj.html @@ -19,16 +19,22 @@

    pair_style lj/cut/opt command

    +

    pair_style lj/cut/omp command +

    pair_style lj/cut/coul/cut command

    pair_style lj/cut/coul/cut/cuda command

    pair_style lj/cut/coul/cut/gpu command

    +

    pair_style lj/cut/coul/cut/omp command +

    pair_style lj/cut/coul/debye command

    pair_style lj/cut/coul/debye/cuda command

    +

    pair_style lj/cut/coul/debye/omp command +

    pair_style lj/cut/coul/long command

    pair_style lj/cut/coul/long/cuda command @@ -37,8 +43,12 @@

    pair_style lj/cut/coul/long/opt command

    +

    pair_style lj/cut/coul/long/omp command +

    pair_style lj/cut/coul/long/tip4p command

    +

    pair_style lj/cut/coul/long/tip4p/omp command +

    pair_style lj/cut/coul/long/tip4p/opt command

    Syntax: @@ -177,15 +187,15 @@ Coulombic cutoff specified in the pair_style command.


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_lj.txt b/doc/pair_lj.txt index fb97f627d1..382af5b8a1 100644 --- a/doc/pair_lj.txt +++ b/doc/pair_lj.txt @@ -11,16 +11,21 @@ pair_style lj/cut/cuda command :h3 pair_style lj/cut/experimental/cuda command :h3 pair_style lj/cut/gpu command :h3 pair_style lj/cut/opt command :h3 +pair_style lj/cut/omp command :h3 pair_style lj/cut/coul/cut command :h3 pair_style lj/cut/coul/cut/cuda command :h3 pair_style lj/cut/coul/cut/gpu command :h3 +pair_style lj/cut/coul/cut/omp command :h3 pair_style lj/cut/coul/debye command :h3 pair_style lj/cut/coul/debye/cuda command :h3 +pair_style lj/cut/coul/debye/omp command :h3 pair_style lj/cut/coul/long command :h3 pair_style lj/cut/coul/long/cuda command :h3 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/long/tip4p command :h3 +pair_style lj/cut/coul/long/tip4p/omp command :h3 pair_style lj/cut/coul/long/tip4p/opt command :h3 [Syntax:] @@ -158,15 +163,15 @@ Coulombic cutoff specified in the pair_style command. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_lj96.html b/doc/pair_lj96.html index f32391b9af..97d794d73e 100644 --- a/doc/pair_lj96.html +++ b/doc/pair_lj96.html @@ -15,6 +15,8 @@

    pair_style lj96/cut/gpu command

    +

    pair_style lj96/cut/omp command +

    Syntax:

    pair_style lj96/cut cutoff 
    @@ -51,15 +53,15 @@ cutoff specified in the pair_style command is used.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_lj96.txt b/doc/pair_lj96.txt index 96fe64076e..dcdb3632c5 100644 --- a/doc/pair_lj96.txt +++ b/doc/pair_lj96.txt @@ -9,6 +9,7 @@ pair_style lj96/cut command :h3 pair_style lj96/cut/cuda command :h3 pair_style lj96/cut/gpu command :h3 +pair_style lj96/cut/omp command :h3 [Syntax:] @@ -46,15 +47,15 @@ cutoff specified in the pair_style command is used. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_lj_coul.html b/doc/pair_lj_coul.html index b495c4d564..9faaba8715 100644 --- a/doc/pair_lj_coul.html +++ b/doc/pair_lj_coul.html @@ -11,6 +11,8 @@

    pair_style lj/coul command

    +

    pair_style lj/coul/omp command +

    Syntax:

    pair_style lj/coul flag_lj flag_coul cutoff (cutoff2) 
    @@ -105,6 +107,28 @@ pair, since only one global Coulombic cutoff is allowed.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients diff --git a/doc/pair_lj_coul.txt b/doc/pair_lj_coul.txt index e731ee3424..1593ca4170 100644 --- a/doc/pair_lj_coul.txt +++ b/doc/pair_lj_coul.txt @@ -7,6 +7,7 @@ :line pair_style lj/coul command :h3 +pair_style lj/coul/omp command :h3 [Syntax:] @@ -97,6 +98,28 @@ pair, since only one global Coulombic cutoff is allowed. :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]: For atom type pairs I,J and I != J, the epsilon and sigma coefficients diff --git a/doc/pair_lj_cubic.html b/doc/pair_lj_cubic.html index 53451ca6b3..b5d72b8452 100644 --- a/doc/pair_lj_cubic.html +++ b/doc/pair_lj_cubic.html @@ -11,6 +11,8 @@

    pair_style lj/cubic command

    +

    pair_style lj/cubic/omp command +

    Syntax:

    pair_style lj/cubic 
    @@ -62,6 +64,28 @@ so rmin = 1.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients diff --git a/doc/pair_lj_cubic.txt b/doc/pair_lj_cubic.txt index 561c95232f..5d60cb12b4 100644 --- a/doc/pair_lj_cubic.txt +++ b/doc/pair_lj_cubic.txt @@ -7,6 +7,7 @@ :line pair_style lj/cubic command :h3 +pair_style lj/cubic/omp command :h3 [Syntax:] @@ -59,6 +60,28 @@ so rmin = 1. :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]: For atom type pairs I,J and I != J, the epsilon and sigma coefficients diff --git a/doc/pair_lj_expand.html b/doc/pair_lj_expand.html index 29b56468cb..9173bc7d5b 100644 --- a/doc/pair_lj_expand.html +++ b/doc/pair_lj_expand.html @@ -15,6 +15,8 @@

    pair_style lj/expand/gpu command

    +

    pair_style lj/expand/omp command +

    Syntax:

    pair_style lj/expand cutoff 
    @@ -55,15 +57,15 @@ optional.  If not specified, the global LJ cutoff is used.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_lj_expand.txt b/doc/pair_lj_expand.txt index 4efad12035..fc9fd047e0 100644 --- a/doc/pair_lj_expand.txt +++ b/doc/pair_lj_expand.txt @@ -9,6 +9,7 @@ pair_style lj/expand command :h3 pair_style lj/expand/cuda command :h3 pair_style lj/expand/gpu command :h3 +pair_style lj/expand/omp command :h3 [Syntax:] @@ -50,15 +51,15 @@ optional. If not specified, the global LJ cutoff is used. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_lj_sf.html b/doc/pair_lj_sf.html index 71034f6139..7ff9011052 100644 --- a/doc/pair_lj_sf.html +++ b/doc/pair_lj_sf.html @@ -11,6 +11,8 @@

    pair_style lj/sf command

    +

    pair_style lj/sf/omp command +

    Syntax:

    pair_style lj/sf cutoff 
    @@ -46,6 +48,28 @@ LJ cutoff specified in the pair_style command is used.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma diff --git a/doc/pair_lj_sf.txt b/doc/pair_lj_sf.txt index aade3f97a5..a56cf7485a 100644 --- a/doc/pair_lj_sf.txt +++ b/doc/pair_lj_sf.txt @@ -7,6 +7,7 @@ :line pair_style lj/sf command :h3 +pair_style lj/sf/omp command :h3 [Syntax:] @@ -43,6 +44,28 @@ LJ cutoff specified in the pair_style command is used. :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]: For atom type pairs I,J and I != J, the epsilon and sigma diff --git a/doc/pair_lj_smooth.html b/doc/pair_lj_smooth.html index bffb1716ec..0805dd5f05 100644 --- a/doc/pair_lj_smooth.html +++ b/doc/pair_lj_smooth.html @@ -13,6 +13,8 @@

    pair_style lj/smooth/cuda command

    +

    pair_style lj/smooth/omp command +

    Syntax:

    pair_style lj/smooth Rin Rc 
    @@ -63,15 +65,15 @@ specified, the global values for Rin and Rc are used.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_lj_smooth.txt b/doc/pair_lj_smooth.txt index 5bbf2c48d8..b08bb47431 100644 --- a/doc/pair_lj_smooth.txt +++ b/doc/pair_lj_smooth.txt @@ -8,6 +8,7 @@ pair_style lj/smooth command :h3 pair_style lj/smooth/cuda command :h3 +pair_style lj/smooth/omp command :h3 [Syntax:] @@ -59,15 +60,15 @@ specified, the global values for Rin and Rc are used. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_lubricate.html b/doc/pair_lubricate.html index 63df12a6d8..0605657b2c 100644 --- a/doc/pair_lubricate.html +++ b/doc/pair_lubricate.html @@ -11,6 +11,8 @@

    pair_style lubricate command

    +

    pair_style lubricate/omp command +

    Syntax:

    pair_style lubricate mu squeeze shear pump twist cutinner cutoff T_target seed 
    @@ -96,6 +98,28 @@ must be specified.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the two cutoff distances for this diff --git a/doc/pair_lubricate.txt b/doc/pair_lubricate.txt index b8f758cb8d..c244dae435 100644 --- a/doc/pair_lubricate.txt +++ b/doc/pair_lubricate.txt @@ -7,6 +7,7 @@ :line pair_style lubricate command :h3 +pair_style lubricate/omp command :h3 [Syntax:] @@ -93,6 +94,28 @@ must be specified. :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]: For atom type pairs I,J and I != J, the two cutoff distances for this diff --git a/doc/pair_morse.html b/doc/pair_morse.html index bdb1af6548..eaf5f16085 100644 --- a/doc/pair_morse.html +++ b/doc/pair_morse.html @@ -15,6 +15,8 @@

    pair_style morse/gpu command

    +

    pair_style morse/omp command +

    pair_style morse/opt command

    Syntax: @@ -53,15 +55,15 @@ cutoff is used.


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_morse.txt b/doc/pair_morse.txt index eb9d78cf6d..b31acbb5ac 100644 --- a/doc/pair_morse.txt +++ b/doc/pair_morse.txt @@ -9,6 +9,7 @@ pair_style morse command :h3 pair_style morse/cuda command :h3 pair_style morse/gpu command :h3 +pair_style morse/omp command :h3 pair_style morse/opt command :h3 [Syntax:] @@ -47,15 +48,15 @@ cutoff is used. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_peri.html b/doc/pair_peri.html index 4dbf57a000..33bcbd17c1 100644 --- a/doc/pair_peri.html +++ b/doc/pair_peri.html @@ -11,8 +11,12 @@

    pair_style peri/pmb command

    +

    pair_style peri/pmb/omp command +

    pair_style peri/lps command

    +

    pair_style peri/lps/omp command +

    Syntax:

    pair_style style 
    @@ -79,6 +83,28 @@ details.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    These pair styles do not support mixing. Thus, coefficients for all diff --git a/doc/pair_peri.txt b/doc/pair_peri.txt index 080508b37f..00f6636493 100644 --- a/doc/pair_peri.txt +++ b/doc/pair_peri.txt @@ -7,7 +7,9 @@ :line pair_style peri/pmb command :h3 +pair_style peri/pmb/omp command :h3 pair_style peri/lps command :h3 +pair_style peri/lps/omp command :h3 [Syntax:] @@ -75,6 +77,28 @@ details. :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]: These pair styles do not support mixing. Thus, coefficients for all diff --git a/doc/pair_resquared.html b/doc/pair_resquared.html index c5bd317a70..63e274fb52 100644 --- a/doc/pair_resquared.html +++ b/doc/pair_resquared.html @@ -13,6 +13,8 @@

    pair_style resquared/gpu command

    +

    pair_style resquared/omp command +

    Syntax:

    pair_style resquared cutoff 
    @@ -145,15 +147,15 @@ specified in the pair_style command is used.
     


    -

    Styles with a cuda, gpu, 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. +

    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 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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +

    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 for more info.

    diff --git a/doc/pair_resquared.txt b/doc/pair_resquared.txt index 71d50e8ebe..0762b05224 100755 --- a/doc/pair_resquared.txt +++ b/doc/pair_resquared.txt @@ -8,6 +8,7 @@ pair_style resquared command :h3 pair_style resquared/gpu command :h3 +pair_style resquared/omp command :h3 [Syntax:] @@ -141,15 +142,15 @@ specified in the pair_style command is used. :line -Styles with a {cuda}, {gpu}, 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. +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, and OPT -packages respectively. They are only enabled if LAMMPS was built with +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. diff --git a/doc/pair_soft.html b/doc/pair_soft.html index a444b544ff..145056ece1 100644 --- a/doc/pair_soft.html +++ b/doc/pair_soft.html @@ -11,6 +11,8 @@

    pair_style soft command

    +

    pair_style soft/omp command +

    Syntax:

    pair_style soft cutoff 
    @@ -80,6 +82,28 @@ variables.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the A coefficient and cutoff diff --git a/doc/pair_soft.txt b/doc/pair_soft.txt index d1ca823fe5..14f68d7c45 100644 --- a/doc/pair_soft.txt +++ b/doc/pair_soft.txt @@ -7,6 +7,7 @@ :line pair_style soft command :h3 +pair_style soft/omp command :h3 [Syntax:] @@ -77,6 +78,28 @@ variables. :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]: For atom type pairs I,J and I != J, the A coefficient and cutoff diff --git a/doc/pair_sw.html b/doc/pair_sw.html index 6267d6ba2e..fe1fa3b116 100644 --- a/doc/pair_sw.html +++ b/doc/pair_sw.html @@ -11,6 +11,8 @@

    pair_style sw command

    +

    pair_style sw/omp command +

    Syntax:

    pair_style sw 
    @@ -137,6 +139,28 @@ taken from the ij and ik pairs (sigma, a, gamma)
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_sw.txt b/doc/pair_sw.txt index 1b62af869b..d1ea462f1b 100644 --- a/doc/pair_sw.txt +++ b/doc/pair_sw.txt @@ -7,6 +7,7 @@ :line pair_style sw command :h3 +pair_style sw/omp command :h3 [Syntax:] @@ -134,6 +135,28 @@ taken from the ij and ik pairs (sigma, a, gamma) :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]: For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_table.html b/doc/pair_table.html index 0d96816e54..6b59e441bc 100644 --- a/doc/pair_table.html +++ b/doc/pair_table.html @@ -11,6 +11,8 @@

    pair_style table command

    +

    pair_style table/omp command +

    Syntax:

    pair_style table style N 
    @@ -176,6 +178,28 @@ one that matches the specified keyword.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    This pair style does not support mixing. Thus, coefficients for all diff --git a/doc/pair_table.txt b/doc/pair_table.txt index a83961106a..64bdb31f46 100644 --- a/doc/pair_table.txt +++ b/doc/pair_table.txt @@ -7,6 +7,7 @@ :line pair_style table command :h3 +pair_style table/omp command :h3 [Syntax:] @@ -173,6 +174,28 @@ 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 + [Mixing, shift, table, tail correction, restart, rRESPA info]: This pair style does not support mixing. Thus, coefficients for all diff --git a/doc/pair_tersoff.html b/doc/pair_tersoff.html index ed15a307a1..96f629494a 100644 --- a/doc/pair_tersoff.html +++ b/doc/pair_tersoff.html @@ -15,6 +15,8 @@

    pair_style tersoff 
     
    +
    pair_style tersoff/omp 
    +

    Examples:

    pair_style tersoff
    @@ -158,6 +160,28 @@ defined in various papers.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_tersoff.txt b/doc/pair_tersoff.txt index f6cfd83169..2f0f539e95 100644 --- a/doc/pair_tersoff.txt +++ b/doc/pair_tersoff.txt @@ -11,6 +11,7 @@ pair_style tersoff command :h3 [Syntax:] pair_style tersoff :pre +pair_style tersoff/omp :pre [Examples:] @@ -155,6 +156,28 @@ defined in various papers. :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]: For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_tersoff_zbl.html b/doc/pair_tersoff_zbl.html index 84e4c85fe5..be760ba0de 100644 --- a/doc/pair_tersoff_zbl.html +++ b/doc/pair_tersoff_zbl.html @@ -11,6 +11,8 @@

    pair_style tersoff/zbl command

    +

    pair_style tersoff/zbl/omp command +

    Syntax:

    pair_style tersoff/zbl 
    @@ -178,6 +180,28 @@ providing the base ZBL implementation.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_tersoff_zbl.txt b/doc/pair_tersoff_zbl.txt index ade09bd52d..bf69d712bf 100644 --- a/doc/pair_tersoff_zbl.txt +++ b/doc/pair_tersoff_zbl.txt @@ -7,6 +7,7 @@ :line pair_style tersoff/zbl command :h3 +pair_style tersoff/zbl/omp command :h3 [Syntax:] @@ -175,6 +176,28 @@ providing the base ZBL implementation. :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]: For atom type pairs I,J and I != J, where types I and J correspond to diff --git a/doc/pair_yukawa.html b/doc/pair_yukawa.html index 660dfdfd64..51cdc757c4 100644 --- a/doc/pair_yukawa.html +++ b/doc/pair_yukawa.html @@ -11,6 +11,8 @@

    pair_style yukawa command

    +

    pair_style yukawa/omp command +

    Syntax:

    pair_style yukawa kappa cutoff 
    @@ -46,6 +48,28 @@ cutoff is used.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the A coefficient and cutoff diff --git a/doc/pair_yukawa.txt b/doc/pair_yukawa.txt index 6828af28ca..41b72a83a6 100644 --- a/doc/pair_yukawa.txt +++ b/doc/pair_yukawa.txt @@ -7,6 +7,7 @@ :line pair_style yukawa command :h3 +pair_style yukawa/omp command :h3 [Syntax:] @@ -43,6 +44,28 @@ cutoff is used. :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]: For atom type pairs I,J and I != J, the A coefficient and cutoff diff --git a/doc/pair_yukawa_colloid.html b/doc/pair_yukawa_colloid.html index cdd706450d..fcb543318d 100644 --- a/doc/pair_yukawa_colloid.html +++ b/doc/pair_yukawa_colloid.html @@ -11,6 +11,8 @@

    pair_style yukawa/colloid command

    +

    pair_style yukawa/colloid/omp command +

    Syntax:

    pair_style yukawa/colloid kappa cutoff 
    @@ -77,6 +79,28 @@ yukawa/colloid cutoff is used.
     


    +

    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 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 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 when you invoke LAMMPS, or you can +use the suffix command in your input script. +

    +

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

    +
    +

    Mixing, shift, table, tail correction, restart, rRESPA info:

    For atom type pairs I,J and I != J, the A coefficient and cutoff diff --git a/doc/pair_yukawa_colloid.txt b/doc/pair_yukawa_colloid.txt index ee09adf696..fc85fe3dba 100644 --- a/doc/pair_yukawa_colloid.txt +++ b/doc/pair_yukawa_colloid.txt @@ -7,6 +7,7 @@ :line pair_style yukawa/colloid command :h3 +pair_style yukawa/colloid/omp command :h3 [Syntax:] @@ -74,6 +75,28 @@ yukawa/colloid cutoff is used. :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]: For atom type pairs I,J and I != J, the A coefficient and cutoff diff --git a/doc/suffix.html b/doc/suffix.html index f60a581383..e58c86bf81 100644 --- a/doc/suffix.html +++ b/doc/suffix.html @@ -15,7 +15,7 @@

    suffix style 
     
    -
    • style = off or on or opt or gpu or cuda +
      • style = off or on or opt or omp or gpu or cuda

      Examples:

      @@ -30,24 +30,26 @@ exist. In that respect it operates the same as the this section of the manual. The "opt" style -corrsponds to the OPT package, the "gpu" style to the GPU package, and -the "cuda" style to the USER-CUDA package. +corrsponds to the OPT package, the "omp" style to the USER-OMP package, +the "gpu" style to the GPU package, and the "cuda" style to the +USER-CUDA package.

      These are the variants these packages provide:

      • OPT = a handful of pair styles, cache-optimized for faster CPU performance +
      • USER-OMP = a collection of pair, dihedral and fix styles with support for OpenMP multi-threading
      • 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

      As an example, all of the packages provide a pair_style -lj/cut variant, with style names lj/cut/opt or -lj/cut/gpu or lj/cut/cuda. A variant styles can be specified +lj/cut variant, with style names lj/cut/opt, lj/cut/omp, +lj/cut/gpu, or lj/cut/cuda. A variant styles can be specified 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 -modify your input script. The specified suffix (opt,gpu,cuda) is +modify your input script. The specified suffix (opt,omp,gpu,cuda) is automatically appended whenever your input script command creates a new atom, pair, fix, compute, or run style. If the variant diff --git a/doc/suffix.txt b/doc/suffix.txt index 758ce38e95..ec773f0eb7 100644 --- a/doc/suffix.txt +++ b/doc/suffix.txt @@ -12,7 +12,7 @@ suffix command :h3 suffix style :pre -style = {off} or {on} or {opt} or {gpu} or {cuda} :ul +style = {off} or {on} or {opt} or {omp} or {gpu} or {cuda} :ul [Examples:] @@ -27,24 +27,26 @@ exist. In that respect it operates the same as the "-suffix command-line switch"_Section_start.html#start_6. It also has options to turn off/on any suffix setting made via the command line. -The specified style can be {opt} or {gpu} or {cuda}. These refer to +The specified style can be {opt}, {omp}, {gpu}, or {cuda}. These refer to optional packages that LAMMPS can be built with, as described in "this section of the manual"_Section_start.html#start_3. The "opt" style -corrsponds to the OPT package, the "gpu" style to the GPU package, and -the "cuda" style to the USER-CUDA package. +corrsponds to the OPT package, the "omp" style to the USER-OMP package, +the "gpu" style to the GPU package, and the "cuda" style to the +USER-CUDA package. These are the variants these packages provide: OPT = a handful of pair styles, cache-optimized for faster CPU performance +USER-OMP = a collection of pair, dihedral and fix styles with support for OpenMP multi-threading 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 As an example, all of the packages provide a "pair_style -lj/cut"_pair_lj.html variant, with style names lj/cut/opt or -lj/cut/gpu or lj/cut/cuda. A variant styles can be specified +lj/cut"_pair_lj.html variant, with style names lj/cut/opt, lj/cut/omp, +lj/cut/gpu, or lj/cut/cuda. A variant styles can be specified 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 -modify your input script. The specified suffix (opt,gpu,cuda) is +modify your input script. The specified suffix (opt,omp,gpu,cuda) is automatically appended whenever your input script command creates a new "atom"_atom_style.html, "pair"_pair_style.html, "fix"_fix.html, "compute"_compute.html, or "run"_run_style.html style. If the variant