Styles with an "intel" suffix are part of the USER-INTEL +package. These styles support vectorized single and mixed precision +calculations, in addition to full double precision. In extreme cases, +this can provide speedups over 3.5x on CPUs. The package also +supports acceleration with offload to Intel corprocessors (Xeon +Phi). This can result in additional speedup over 2x depending on the +hardware configuration. +
Styles with a "kk" suffix are part of the KOKKOS package, and can be run using OpenMP, pthreads, or on an NVIDIA GPU. The speed-up depends on a variety of factors, as discussed below. @@ -254,15 +264,6 @@ 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: @@ -972,9 +973,167 @@ LAMMPS.
The USER-INTEL package was developed by Mike Brown at Intel +Corporation. It provides a capability to accelerate simulations by +offloading neighbor list and non-bonded force calculations to Intel +coprocessors (Xeon Phi). Additionally, it supports running +simulations in single, mixed, or double precision with vectorization, +even if a coprocessor is not present, i.e. on an Intel CPU. The same +C++ code is used for both cases. When offloading to a coprocessor, +the routine is run twice, once with an offload flag. +
+The USER-INTEL package can be used in tandem with the USER-OMP +package. This is useful when a USER-INTEL pair style is used, so that +other styles not supported by the USER-INTEL package, e.g. for bond, +angle, dihedral, improper, and long-range electrostatics can be run +with the USER-OMP package versions. If you have built LAMMPS with +both the USER-INTEL and USER-OMP packages, then this mode of operation +is made easier, because the "-suffix intel" command-line +switch and the the suffix +intel command will both set a second-choice suffix to +"omp" so that styles from the USER-OMP package will be used if +available. +
+Building LAMMPS with the USER-INTEL package: +
+The procedure for building LAMMPS with the USER-INTEL package is +simple. You have to edit your machine specific makefile to add the +flags to enable OpenMP support (-openmp) to both the CCFLAGS and +LINKFLAGS variables. You also need to add -DLAMMPS_MEMALIGN=64 and +-restrict to CCFLAGS. +
+If you are compiling on the same architecture that will be used for +the runs, adding the flag -xHost will enable vectorization with the +Intel compiler. In order to build with support for an Intel +coprocessor, the flag -offload should be added to the LINKFLAGS line +and the flag -DLMP_INTEL_OFFLOAD should be added to the CCFLAGS +line. +
+The files src/MAKE/Makefile.intel and src/MAKE/Makefile.intel_offload +are included in the src/MAKE directory with options that perform well +with the Intel compiler. The latter Makefile has support for offload +to coprocessors and the former does not. +
+It is recommended that Intel Compiler 2013 SP1 update 1 be used for +compiling. Newer versions have some performance issues that are being +addressed. If using Intel MPI, version 5 or higher is recommended. +
+The rest of the compilation is the same as for any other package that +has no additional library dependencies, e.g. +
+make yes-user-intel yes-user-omp +make machine ++
Running an input script: +
+The examples/intel directory has scripts that can be run with the +USER-INTEL package, as well as detailed instructions on how to run +them. +
+The total number of MPI tasks used by LAMMPS (one or multiple per +compute node) is set in the usual manner via the mpirun or mpiexec +commands, and is independent of the Intel package. +
+Input script requirements to run using pair styles with a intel +suffix are as follows: +
+To invoke specific styles from the UESR-INTEL package, either append +"intel" to the style name (e.g. pair_style lj/cut/intel), or use the +-suffix command-line switch, or use the +suffix command in the input script. +
+Unless the -suffix intel command-line +switch is used, a package +intel command must be used near the beginning of the +input script. The default precision mode for the USER-INTEL package +is mixed, meaning that accumulation is performed in double precision +and other calculations are performed in single precision. In order to +use all single or all double precision, the package +intel command must be used in the input script with a +"single" or "double" keyword specified. +
+Running with an Intel coprocessor: +
+The USER-INTEL package supports offload of a fraction of the work to +Intel coprocessors (Xeon Phi). This is accomplished by setting a +balance fraction on the package intel command. A +balance of 0 runs all calculations on the CPU. A balance of 1 runs +all calculations on the coprocessor. A balance of 0.5 runs half of +the calculations on the coprocessor. Setting the balance to -1 will +enable dynamic load balancing that continously adjusts the fraction of +offloaded work throughout the simulation. This option typically +produces results within 5 to 10 percent of the optimal fixed balance. +By default, using the suffix command or -suffix +command-line switch will use offload to a +coprocessor with the balance set to -1. If LAMMPS is built without +offload support, this setting is ignored. +
+If one is running short benchmark runs with dynamic load balancing, +adding a short warm-up run (10-20 steps) will allow the load-balancer +to find a setting that will carry over to additional runs. +
+The default for the package intel command is to have +all the MPI tasks on a given compute node use a single coprocessor +(Xeon Phi). In general, running with a large number of MPI tasks on +each node will perform best with offload. Each MPI task will +automatically get affinity to a subset of the hardware threads +available on the coprocessor. For example, if your card has 61 cores, +with 60 cores available for offload and 4 hardware threads per core +(240 total threads), running with 24 MPI tasks per node will cause +each MPI task to use a subset of 10 threads on the coprocessor. Fine +tuning of the number of threads to use per MPI task or the number of +threads to use per core can be accomplished with keywords to the +package intel command. +
+If LAMMPS is using offload to a coprocessor (Xeon Phi), a diagnostic +line during the setup for a run is printed to the screen (not to log +files) indicating that offload is being used and the number of +coprocessor threads per MPI task. Additionally, an offload timing +summary is printed at the end of each run. When using offload, the +sort frequency for atom data is changed to 1 so +that the per-atom data is sorted every neighbor build. +
+To use multiple coprocessors (Xeon Phis) on each compute node, the +offload_cards keyword can be specified with the package +intel command to specify the number of coprocessors to +use. +
+For simulations with long-range electrostatics or bond, angle, +dihedral, improper calculations, computation and data transfer to the +coprocessor will run concurrently with computations and MPI +communications for these routines on the host. The USER-INTEL package +has two modes for deciding which atoms will be handled by the +coprocessor. The setting is controlled with the "offload_ghost" +option. When set to 0, ghost atoms (atoms at the borders between MPI +tasks) are not offloaded to the card. This allows for overlap of MPI +communication of forces with computation on the coprocessor when the +newton setting is "on". The default is dependent on the +style being used, however, better performance might be achieved by +setting this explictly. +
+In order to control the number of OpenMP threads used on the host, the +OMP_NUM_THREADS environment variable should be set. This variable will +not influence the number of threads used on the coprocessor. Only the +package intel command can be used to control thread +counts on the coprocessor. +
+Restrictions: +
+When using offload, hybrid styles that require skip +lists for neighbor builds cannot be offloaded to the coprocessor. +Using hybrid/overlay is allowed. Only one intel +accelerated style may be used with hybrid styles. Exclusion lists are +not currently supported with offload, however, the same effect can +often be accomplished by setting cutoffs for excluded atom types to 0. +None of the pair styles in the USER-OMP package currently support the +"inner", "middle", "outer" options for rRESPA integration via the +run_style respa command. +
Both the GPU and USER-CUDA packages accelerate a LAMMPS calculation using NVIDIA hardware, but they do it in different ways. diff --git a/doc/Section_accelerate.txt b/doc/Section_accelerate.txt index a79c1a9014..6618ed05af 100644 --- a/doc/Section_accelerate.txt +++ b/doc/Section_accelerate.txt @@ -22,7 +22,8 @@ kinds of machines. 5.6 "GPU package"_#acc_6 5.7 "USER-CUDA package"_#acc_7 5.8 "KOKKOS package"_#acc_8 -5.9 "Comparison of GPU and USER-CUDA packages"_#acc_9 :all(b) +5.9 "USER-INTEL package"_#acc_9 +5.10 "Comparison of GPU and USER-CUDA packages"_#acc_10 :all(b) :line :line @@ -148,6 +149,7 @@ Lennard-Jones pair style "pair_style lj/cut"_pair_lj.html: "pair_style lj/cut/cuda"_pair_lj.html "pair_style lj/cut/gpu"_pair_lj.html +"pair_style lj/cut/intel"_pair_lj.html "pair_style lj/cut/kk"_pair_lj.html "pair_style lj/cut/omp"_pair_lj.html "pair_style lj/cut/opt"_pair_lj.html :ul @@ -166,6 +168,14 @@ packages, and can be run on NVIDIA GPUs associated with your CPUs. The speed-up due to GPU usage depends on a variety of factors, as discussed below. +Styles with an "intel" suffix are part of the USER-INTEL +package. These styles support vectorized single and mixed precision +calculations, in addition to full double precision. In extreme cases, +this can provide speedups over 3.5x on CPUs. The package also +supports acceleration with offload to Intel corprocessors (Xeon +Phi). This can result in additional speedup over 2x depending on the +hardware configuration. + Styles with a "kk" suffix are part of the KOKKOS package, and can be run using OpenMP, pthreads, or on an NVIDIA GPU. The speed-up depends on a variety of factors, as discussed below. @@ -250,15 +260,6 @@ 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: @@ -970,9 +971,168 @@ hope to support this in the future, similar to the GPU package in LAMMPS. :line + +5.9 USER-INTEL package :h4,link(acc_9) + +The USER-INTEL package was developed by Mike Brown at Intel +Corporation. It provides a capability to accelerate simulations by +offloading neighbor list and non-bonded force calculations to Intel +coprocessors (Xeon Phi). Additionally, it supports running +simulations in single, mixed, or double precision with vectorization, +even if a coprocessor is not present, i.e. on an Intel CPU. The same +C++ code is used for both cases. When offloading to a coprocessor, +the routine is run twice, once with an offload flag. + +The USER-INTEL package can be used in tandem with the USER-OMP +package. This is useful when a USER-INTEL pair style is used, so that +other styles not supported by the USER-INTEL package, e.g. for bond, +angle, dihedral, improper, and long-range electrostatics can be run +with the USER-OMP package versions. If you have built LAMMPS with +both the USER-INTEL and USER-OMP packages, then this mode of operation +is made easier, because the "-suffix intel" "command-line +switch"_Section_start.html#start_7 and the the "suffix +intel"_suffix.html command will both set a second-choice suffix to +"omp" so that styles from the USER-OMP package will be used if +available. + +[Building LAMMPS with the USER-INTEL package:] + +The procedure for building LAMMPS with the USER-INTEL package is +simple. You have to edit your machine specific makefile to add the +flags to enable OpenMP support ({-openmp}) to both the CCFLAGS and +LINKFLAGS variables. You also need to add -DLAMMPS_MEMALIGN=64 and +-restrict to CCFLAGS. + +If you are compiling on the same architecture that will be used for +the runs, adding the flag {-xHost} will enable vectorization with the +Intel compiler. In order to build with support for an Intel +coprocessor, the flag {-offload} should be added to the LINKFLAGS line +and the flag {-DLMP_INTEL_OFFLOAD} should be added to the CCFLAGS +line. + +The files src/MAKE/Makefile.intel and src/MAKE/Makefile.intel_offload +are included in the src/MAKE directory with options that perform well +with the Intel compiler. The latter Makefile has support for offload +to coprocessors and the former does not. + +It is recommended that Intel Compiler 2013 SP1 update 1 be used for +compiling. Newer versions have some performance issues that are being +addressed. If using Intel MPI, version 5 or higher is recommended. + +The rest of the compilation is the same as for any other package that +has no additional library dependencies, e.g. + +make yes-user-intel yes-user-omp +make machine :pre + +[Running an input script:] + +The examples/intel directory has scripts that can be run with the +USER-INTEL package, as well as detailed instructions on how to run +them. + +The total number of MPI tasks used by LAMMPS (one or multiple per +compute node) is set in the usual manner via the mpirun or mpiexec +commands, and is independent of the Intel package. + +Input script requirements to run using pair styles with a {intel} +suffix are as follows: + +To invoke specific styles from the UESR-INTEL package, either append +"intel" to the style name (e.g. pair_style lj/cut/intel), or use the +"-suffix command-line switch"_Section_start.html#start_7, or use the +"suffix"_suffix.html command in the input script. + +Unless the "-suffix intel command-line +switch"_Section_start.html#start_7 is used, a "package +intel"_package.html command must be used near the beginning of the +input script. The default precision mode for the USER-INTEL package +is {mixed}, meaning that accumulation is performed in double precision +and other calculations are performed in single precision. In order to +use all single or all double precision, the "package +intel"_package.html command must be used in the input script with a +"single" or "double" keyword specified. + +[Running with an Intel coprocessor:] + +The USER-INTEL package supports offload of a fraction of the work to +Intel coprocessors (Xeon Phi). This is accomplished by setting a +balance fraction on the "package intel"_package.html command. A +balance of 0 runs all calculations on the CPU. A balance of 1 runs +all calculations on the coprocessor. A balance of 0.5 runs half of +the calculations on the coprocessor. Setting the balance to -1 will +enable dynamic load balancing that continously adjusts the fraction of +offloaded work throughout the simulation. This option typically +produces results within 5 to 10 percent of the optimal fixed balance. +By default, using the "suffix"_suffix.html command or "-suffix +command-line switch"_Section_start.html#start_7 will use offload to a +coprocessor with the balance set to -1. If LAMMPS is built without +offload support, this setting is ignored. + +If one is running short benchmark runs with dynamic load balancing, +adding a short warm-up run (10-20 steps) will allow the load-balancer +to find a setting that will carry over to additional runs. + +The default for the "package intel"_package.html command is to have +all the MPI tasks on a given compute node use a single coprocessor +(Xeon Phi). In general, running with a large number of MPI tasks on +each node will perform best with offload. Each MPI task will +automatically get affinity to a subset of the hardware threads +available on the coprocessor. For example, if your card has 61 cores, +with 60 cores available for offload and 4 hardware threads per core +(240 total threads), running with 24 MPI tasks per node will cause +each MPI task to use a subset of 10 threads on the coprocessor. Fine +tuning of the number of threads to use per MPI task or the number of +threads to use per core can be accomplished with keywords to the +"package intel"_package.html command. + +If LAMMPS is using offload to a coprocessor (Xeon Phi), a diagnostic +line during the setup for a run is printed to the screen (not to log +files) indicating that offload is being used and the number of +coprocessor threads per MPI task. Additionally, an offload timing +summary is printed at the end of each run. When using offload, the +"sort"_atom_modify.html frequency for atom data is changed to 1 so +that the per-atom data is sorted every neighbor build. + +To use multiple coprocessors (Xeon Phis) on each compute node, the +{offload_cards} keyword can be specified with the "package +intel"_package.html command to specify the number of coprocessors to +use. + +For simulations with long-range electrostatics or bond, angle, +dihedral, improper calculations, computation and data transfer to the +coprocessor will run concurrently with computations and MPI +communications for these routines on the host. The USER-INTEL package +has two modes for deciding which atoms will be handled by the +coprocessor. The setting is controlled with the "offload_ghost" +option. When set to 0, ghost atoms (atoms at the borders between MPI +tasks) are not offloaded to the card. This allows for overlap of MPI +communication of forces with computation on the coprocessor when the +"newton"_newton.html setting is "on". The default is dependent on the +style being used, however, better performance might be achieved by +setting this explictly. + +In order to control the number of OpenMP threads used on the host, the +OMP_NUM_THREADS environment variable should be set. This variable will +not influence the number of threads used on the coprocessor. Only the +"package intel"_package.html command can be used to control thread +counts on the coprocessor. + +[Restrictions:] + +When using offload, "hybrid"_pair_hybrid.html styles that require skip +lists for neighbor builds cannot be offloaded to the coprocessor. +Using "hybrid/overlay"_pair_hybrid.html is allowed. Only one intel +accelerated style may be used with hybrid styles. Exclusion lists are +not currently supported with offload, however, the same effect can +often be accomplished by setting cutoffs for excluded atom types to 0. +None of the pair styles in the USER-OMP package currently support the +"inner", "middle", "outer" options for rRESPA integration via the +"run_style respa"_run_style.html command. + :line -5.9 Comparison of GPU and USER-CUDA packages :h4,link(acc_9) +5.10 Comparison of GPU and USER-CUDA packages :h4,link(acc_10) Both the GPU and USER-CUDA packages accelerate a LAMMPS calculation using NVIDIA hardware, but they do it in different ways. diff --git a/doc/Section_commands.html b/doc/Section_commands.html index f9ad20ece9..901544923e 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -542,20 +542,21 @@ package.
-suffix style args
Use variants of various styles if they exist. The specified style can -be cuda, gpu, kk, omp, or opt. These refer to optional -packages that LAMMPS can be built with, as described above in Section -2.3. The "cuda" style corresponds to the USER-CUDA package, -the "gpu" style to the GPU package, the "kk" style to the KOKKOS -pacakge, the "opt" style to the OPT package, and the "omp" style to -the USER-OMP package. +be cuda, gpu, intel, kk, omp, or opt. These refer to +optional packages that LAMMPS can be built with, as described above in +Section 2.3. The "cuda" style corresponds to the USER-CUDA +package, the "gpu" style to the GPU package, the "intel" style to the +USER-INTEL package, the "kk" style to the KOKKOS package, the "opt" +style to the OPT package, and the "omp" style to the USER-OMP package.
As an example, all of the packages provide a pair_style lj/cut variant, with style names lj/cut/cuda, -lj/cut/gpu, lj/cut/kk, lj/cut/omp, or lj/cut/opt. 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 (cuda,gpu,kk,omp,opt) is -automatically appended whenever your input script command creates a -new atom, pair, fix, -compute, or run style. If the variant -version does not exist, the standard version is created. +lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, or lj/cut/opt. 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 +(cuda,gpu,intel,kk,omp,opt) is automatically appended whenever your +input script command creates a new atom, +pair, fix, compute, or +run style. If the variant version does not exist, +the standard version is created.
For the GPU package, using this command-line switch also invokes the default GPU settings, as if the command "package gpu force/neigh 0 0 @@ -1492,6 +1493,14 @@ default GPU settings, as if the command "package gpu force/neigh 0 0 changed by using the package gpu command in your script if desired.
+For the Intel package, using this command-line switch also invokes the +default Intel settings, as if the command "package intel * mixed +balance -1" were used at the top of your input script. These settings +can be changed by using the package intel command in +your script if desired. If the USER-OMP package is installed, the +intel suffix will make the omp suffix a second choice, if a requested +style is not available in the USER-INTEL package. +
For the KOKKOS package, using this command-line switch also invokes the default KOKKOS settings, as if the command "package kokkos neigh full comm/exchange host comm/forward host " were used at the top of @@ -1503,9 +1512,9 @@ default OMP settings, as if the command "package omp *" were used at the top of your input script. These settings can be changed by using the package omp command in your script if desired.
-The suffix command can also be used set a suffix and it -can also turn off or back on any suffix setting made via the command -line. +
The suffix command can also be used to set a suffix and +it can also turn off or back on any suffix setting made via the +command line.
-var name value1 value2 ...diff --git a/doc/Section_start.txt b/doc/Section_start.txt index 4059099042..3f6a52180e 100644 --- a/doc/Section_start.txt +++ b/doc/Section_start.txt @@ -1462,23 +1462,24 @@ partition screen files file.N. -suffix style args :pre Use variants of various styles if they exist. The specified style can -be {cuda}, {gpu}, {kk}, {omp}, or {opt}. These refer to optional -packages that LAMMPS can be built with, as described above in "Section -2.3"_#start_3. The "cuda" style corresponds to the USER-CUDA package, -the "gpu" style to the GPU package, the "kk" style to the KOKKOS -pacakge, the "opt" style to the OPT package, and the "omp" style to -the USER-OMP package. +be {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt}. These refer to +optional packages that LAMMPS can be built with, as described above in +"Section 2.3"_#start_3. The "cuda" style corresponds to the USER-CUDA +package, the "gpu" style to the GPU package, the "intel" style to the +USER-INTEL package, the "kk" style to the KOKKOS package, the "opt" +style to the OPT package, and the "omp" style to the USER-OMP package. As an example, all of the packages provide a "pair_style lj/cut"_pair_lj.html variant, with style names lj/cut/cuda, -lj/cut/gpu, lj/cut/kk, lj/cut/omp, or lj/cut/opt. 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 (cuda,gpu,kk,omp,opt) 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 -version does not exist, the standard version is created. +lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, or lj/cut/opt. 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 +(cuda,gpu,intel,kk,omp,opt) 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 version does not exist, +the standard version is created. For the GPU package, using this command-line switch also invokes the default GPU settings, as if the command "package gpu force/neigh 0 0 @@ -1486,6 +1487,14 @@ default GPU settings, as if the command "package gpu force/neigh 0 0 changed by using the "package gpu"_package.html command in your script if desired. +For the Intel package, using this command-line switch also invokes the +default Intel settings, as if the command "package intel * mixed +balance -1" were used at the top of your input script. These settings +can be changed by using the "package intel"_package.html command in +your script if desired. If the USER-OMP package is installed, the +intel suffix will make the omp suffix a second choice, if a requested +style is not available in the USER-INTEL package. + For the KOKKOS package, using this command-line switch also invokes the default KOKKOS settings, as if the command "package kokkos neigh full comm/exchange host comm/forward host " were used at the top of @@ -1497,9 +1506,9 @@ default OMP settings, as if the command "package omp *" were used at the top of your input script. These settings can be changed by using the "package omp"_package.html command in your script if desired. -The "suffix"_suffix.html command can also be used set a suffix and it -can also turn off or back on any suffix setting made via the command -line. +The "suffix"_suffix.html command can also be used to set a suffix and +it can also turn off or back on any suffix setting made via the +command line. -var name value1 value2 ... :pre diff --git a/doc/angle_charmm.html b/doc/angle_charmm.html index b4fccf5590..87c5352dd6 100644 --- a/doc/angle_charmm.html +++ b/doc/angle_charmm.html @@ -50,17 +50,18 @@ internally; hence the units of K are in energy/radian^2.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_class2.txt b/doc/angle_class2.txt index d0f5ee3f99..1bf4f05f5a 100644 --- a/doc/angle_class2.txt +++ b/doc/angle_class2.txt @@ -78,17 +78,18 @@ same value from the Ea formula. :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_cosine.html b/doc/angle_cosine.html index f090e0e47a..bb9d0620c5 100644 --- a/doc/angle_cosine.html +++ b/doc/angle_cosine.html @@ -39,17 +39,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_cosine_periodic.txt b/doc/angle_cosine_periodic.txt index 3f26b9bc99..8153ec0c9c 100644 --- a/doc/angle_cosine_periodic.txt +++ b/doc/angle_cosine_periodic.txt @@ -48,17 +48,18 @@ geometry. :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_cosine_shift.html b/doc/angle_cosine_shift.html index 37cf72f554..a7ecc30ae3 100644 --- a/doc/angle_cosine_shift.html +++ b/doc/angle_cosine_shift.html @@ -42,17 +42,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_cosine_shift.txt b/doc/angle_cosine_shift.txt index 6663516425..76f9c881e1 100644 --- a/doc/angle_cosine_shift.txt +++ b/doc/angle_cosine_shift.txt @@ -38,17 +38,18 @@ theta (angle) :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_cosine_shift_exp.html b/doc/angle_cosine_shift_exp.html index 2761a6bc9c..14b9e71ede 100644 --- a/doc/angle_cosine_shift_exp.html +++ b/doc/angle_cosine_shift_exp.html @@ -54,17 +54,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_cosine_squared.txt b/doc/angle_cosine_squared.txt index 54d9ee1131..f28793d856 100644 --- a/doc/angle_cosine_squared.txt +++ b/doc/angle_cosine_squared.txt @@ -40,17 +40,18 @@ internally. :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_dipole.html b/doc/angle_dipole.html index 03c0de598c..b9117b3da9 100644 --- a/doc/angle_dipole.html +++ b/doc/angle_dipole.html @@ -68,17 +68,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_dipole.txt b/doc/angle_dipole.txt index ed588c4da3..7585c82658 100644 --- a/doc/angle_dipole.txt +++ b/doc/angle_dipole.txt @@ -64,17 +64,18 @@ gamma0 (degrees) :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_fourier.html b/doc/angle_fourier.html index c240ef26f0..93d1b083de 100644 --- a/doc/angle_fourier.html +++ b/doc/angle_fourier.html @@ -40,17 +40,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_fourier.txt b/doc/angle_fourier.txt index b1ccd4322c..ab4a3d2918 100644 --- a/doc/angle_fourier.txt +++ b/doc/angle_fourier.txt @@ -36,17 +36,18 @@ C2 (real) :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_fourier_simple.html b/doc/angle_fourier_simple.html index 60f935b99a..732ee095cc 100644 --- a/doc/angle_fourier_simple.html +++ b/doc/angle_fourier_simple.html @@ -39,17 +39,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/angle_table.txt b/doc/angle_table.txt index 953ebd6100..4e34aa48e4 100644 --- a/doc/angle_table.txt +++ b/doc/angle_table.txt @@ -121,17 +121,18 @@ 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_class2.html b/doc/bond_class2.html index d3de624de4..2c1611d443 100644 --- a/doc/bond_class2.html +++ b/doc/bond_class2.html @@ -44,17 +44,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_class2.txt b/doc/bond_class2.txt index 3d7b8f9e4c..198b88ba59 100644 --- a/doc/bond_class2.txt +++ b/doc/bond_class2.txt @@ -40,17 +40,18 @@ K4 (energy/distance^4) :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_fene.html b/doc/bond_fene.html index 80965a31ff..0fd259623f 100644 --- a/doc/bond_fene.html +++ b/doc/bond_fene.html @@ -46,17 +46,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_fene.txt b/doc/bond_fene.txt index 966af270fb..0cc7cac890 100644 --- a/doc/bond_fene.txt +++ b/doc/bond_fene.txt @@ -42,17 +42,18 @@ sigma (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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_fene_expand.html b/doc/bond_fene_expand.html index 54fe2718e5..495dffb7fa 100644 --- a/doc/bond_fene_expand.html +++ b/doc/bond_fene_expand.html @@ -51,17 +51,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_fene_expand.txt b/doc/bond_fene_expand.txt index 1a6c3a33ef..e52aa26617 100644 --- a/doc/bond_fene_expand.txt +++ b/doc/bond_fene_expand.txt @@ -47,17 +47,18 @@ delta (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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_harmonic.html b/doc/bond_harmonic.html index cfb1759355..05651321c8 100644 --- a/doc/bond_harmonic.html +++ b/doc/bond_harmonic.html @@ -41,17 +41,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_harmonic.txt b/doc/bond_harmonic.txt index 1b341a4b83..4ed1be2d20 100644 --- a/doc/bond_harmonic.txt +++ b/doc/bond_harmonic.txt @@ -37,17 +37,18 @@ r0 (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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_harmonic_shift.html b/doc/bond_harmonic_shift.html index a7ceef93a3..04b686a1ab 100644 --- a/doc/bond_harmonic_shift.html +++ b/doc/bond_harmonic_shift.html @@ -46,17 +46,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_harmonic_shift.txt b/doc/bond_harmonic_shift.txt index 418dbe27ef..a814a94d88 100644 --- a/doc/bond_harmonic_shift.txt +++ b/doc/bond_harmonic_shift.txt @@ -40,17 +40,18 @@ rc (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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_harmonic_shift_cut.html b/doc/bond_harmonic_shift_cut.html index 971bd59217..9240cd1320 100644 --- a/doc/bond_harmonic_shift_cut.html +++ b/doc/bond_harmonic_shift_cut.html @@ -44,17 +44,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_harmonic_shift_cut.txt b/doc/bond_harmonic_shift_cut.txt index bd5e2466c0..c0d0bb4b8b 100644 --- a/doc/bond_harmonic_shift_cut.txt +++ b/doc/bond_harmonic_shift_cut.txt @@ -40,17 +40,18 @@ rc (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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_morse.html b/doc/bond_morse.html index b0fdef52df..8ba2441050 100644 --- a/doc/bond_morse.html +++ b/doc/bond_morse.html @@ -42,17 +42,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_morse.txt b/doc/bond_morse.txt index 4c8415956b..933a5e6784 100644 --- a/doc/bond_morse.txt +++ b/doc/bond_morse.txt @@ -38,17 +38,18 @@ r0 (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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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. +These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_nonlinear.html b/doc/bond_nonlinear.html index 8847fb709a..06a63476c3 100644 --- a/doc/bond_nonlinear.html +++ b/doc/bond_nonlinear.html @@ -42,17 +42,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate +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. +
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL, +KOKKOS, 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/bond_nonlinear.txt b/doc/bond_nonlinear.txt
index d38d8fff55..2557c06b5a 100644
--- a/doc/bond_nonlinear.txt
+++ b/doc/bond_nonlinear.txt
@@ -38,17 +38,18 @@ lamda (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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/bond_quartic.html b/doc/bond_quartic.html
index 2606b00200..1c9d5cf40f 100644
--- a/doc/bond_quartic.html
+++ b/doc/bond_quartic.html
@@ -77,17 +77,18 @@ delete_bonds all bond 0 remove
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_charmm.txt b/doc/dihedral_charmm.txt
index 2176f83bf3..775704404b 100644
--- a/doc/dihedral_charmm.txt
+++ b/doc/dihedral_charmm.txt
@@ -67,17 +67,18 @@ 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_class2.html b/doc/dihedral_class2.html
index 960d968eb7..1dc4af3f4e 100644
--- a/doc/dihedral_class2.html
+++ b/doc/dihedral_class2.html
@@ -141,17 +141,18 @@ listed under a "BondBond13 Coeffs" heading and you must leave out the
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_class2.txt b/doc/dihedral_class2.txt
index 7d089d32a5..2d9381006e 100644
--- a/doc/dihedral_class2.txt
+++ b/doc/dihedral_class2.txt
@@ -137,17 +137,18 @@ 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_cosine_shift_exp.html b/doc/dihedral_cosine_shift_exp.html
index f799606388..b6712072e9 100644
--- a/doc/dihedral_cosine_shift_exp.html
+++ b/doc/dihedral_cosine_shift_exp.html
@@ -53,17 +53,18 @@ commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_cosine_shift_exp.txt b/doc/dihedral_cosine_shift_exp.txt
index 209b7f177d..e4cf54c4f9 100644
--- a/doc/dihedral_cosine_shift_exp.txt
+++ b/doc/dihedral_cosine_shift_exp.txt
@@ -49,17 +49,18 @@ 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_fourier.html b/doc/dihedral_fourier.html
index d7f24fd8dd..f1b85a1692 100644
--- a/doc/dihedral_fourier.html
+++ b/doc/dihedral_fourier.html
@@ -44,17 +44,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_fourier.txt b/doc/dihedral_fourier.txt
index 8d404fbe93..47cff75828 100644
--- a/doc/dihedral_fourier.txt
+++ b/doc/dihedral_fourier.txt
@@ -40,17 +40,18 @@ dm (degrees) :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_harmonic.html b/doc/dihedral_harmonic.html
index e3c26c53f2..5c815b0f35 100644
--- a/doc/dihedral_harmonic.html
+++ b/doc/dihedral_harmonic.html
@@ -52,17 +52,18 @@ in some force fields trans = 0 degrees.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_harmonic.txt b/doc/dihedral_harmonic.txt
index 7eafbead77..2e65768126 100644
--- a/doc/dihedral_harmonic.txt
+++ b/doc/dihedral_harmonic.txt
@@ -48,17 +48,18 @@ Some force fields let {n} be positive or negative which corresponds to
: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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_helix.html b/doc/dihedral_helix.html
index e03a88d192..af3a0359d7 100644
--- a/doc/dihedral_helix.html
+++ b/doc/dihedral_helix.html
@@ -47,17 +47,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_helix.txt b/doc/dihedral_helix.txt
index 7034b96796..20be1af294 100644
--- a/doc/dihedral_helix.txt
+++ b/doc/dihedral_helix.txt
@@ -43,17 +43,18 @@ 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_multi_harmonic.html b/doc/dihedral_multi_harmonic.html
index 5f7f06f154..e2f1fec1c7 100644
--- a/doc/dihedral_multi_harmonic.html
+++ b/doc/dihedral_multi_harmonic.html
@@ -41,17 +41,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_multi_harmonic.txt b/doc/dihedral_multi_harmonic.txt
index a5706b0c7f..2d57158b3d 100644
--- a/doc/dihedral_multi_harmonic.txt
+++ b/doc/dihedral_multi_harmonic.txt
@@ -37,17 +37,18 @@ 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_nharmonic.html b/doc/dihedral_nharmonic.html
index 53504a6ccc..256ea0651a 100644
--- a/doc/dihedral_nharmonic.html
+++ b/doc/dihedral_nharmonic.html
@@ -41,17 +41,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_nharmonic.txt b/doc/dihedral_nharmonic.txt
index 1058b1265e..c0c8e9ddef 100644
--- a/doc/dihedral_nharmonic.txt
+++ b/doc/dihedral_nharmonic.txt
@@ -37,17 +37,18 @@ An (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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_opls.html b/doc/dihedral_opls.html
index 6abb123314..0d820e649d 100644
--- a/doc/dihedral_opls.html
+++ b/doc/dihedral_opls.html
@@ -45,17 +45,18 @@ or read_restart commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_opls.txt b/doc/dihedral_opls.txt
index 28c2e4bb19..a507c0289c 100644
--- a/doc/dihedral_opls.txt
+++ b/doc/dihedral_opls.txt
@@ -41,17 +41,18 @@ 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/dihedral_quadratic.html b/doc/dihedral_quadratic.html
index 48e69a2bce..2d6ffa43f1 100644
--- a/doc/dihedral_quadratic.html
+++ b/doc/dihedral_quadratic.html
@@ -42,16 +42,17 @@ commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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
diff --git a/doc/dihedral_quadratic.txt b/doc/dihedral_quadratic.txt
index 7e7a93c0ee..8aba2ea0cb 100644
--- a/doc/dihedral_quadratic.txt
+++ b/doc/dihedral_quadratic.txt
@@ -38,16 +38,17 @@ phi0 (degrees) :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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
diff --git a/doc/dihedral_table.html b/doc/dihedral_table.html
index 43a896a41f..754bac683e 100644
--- a/doc/dihedral_table.html
+++ b/doc/dihedral_table.html
@@ -175,17 +175,18 @@ 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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
Styles with a cuda, gpu, kk, omp, or opt suffix are
+ Styles with a cuda, gpu, intel, kk, 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 Section_accelerate
@@ -45,9 +45,9 @@ 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, KOKKOS,
-USER-OMP and OPT packages, respectively. They are only enabled if
-LAMMPS was built with those packages. See the Making
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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
diff --git a/doc/fix_nve.txt b/doc/fix_nve.txt
index 46f842d371..5be808d288 100644
--- a/doc/fix_nve.txt
+++ b/doc/fix_nve.txt
@@ -31,7 +31,7 @@ ensemble.
:line
-Styles with a {cuda}, {gpu}, {kk}, {omp}, or {opt} suffix are
+Styles with a {cuda}, {gpu}, {intel}, {kk}, {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 "Section_accelerate"_Section_accelerate.html
@@ -39,9 +39,9 @@ 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, KOKKOS,
-USER-OMP and OPT packages, respectively. They are only enabled if
-LAMMPS was built with those packages. See the "Making
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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
diff --git a/doc/fix_nve_sphere.html b/doc/fix_nve_sphere.html
index 1d50b251b2..4ac5df95aa 100644
--- a/doc/fix_nve_sphere.html
+++ b/doc/fix_nve_sphere.html
@@ -53,17 +53,18 @@ where a dipole moment is assigned to particles via use of the
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/improper_cossq.txt b/doc/improper_cossq.txt
index e5e5ebf6ad..9686c621da 100644
--- a/doc/improper_cossq.txt
+++ b/doc/improper_cossq.txt
@@ -53,17 +53,18 @@ internally; hence the units of K are in energy/radian^2.
: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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/improper_cvff.html b/doc/improper_cvff.html
index d790b51289..95a4200717 100644
--- a/doc/improper_cvff.html
+++ b/doc/improper_cvff.html
@@ -54,17 +54,18 @@ commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/improper_cvff.txt b/doc/improper_cvff.txt
index 8d6cce55e7..a47f8ea64b 100644
--- a/doc/improper_cvff.txt
+++ b/doc/improper_cvff.txt
@@ -50,17 +50,18 @@ n (0,1,2,3,4,6) :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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/improper_fourier.html b/doc/improper_fourier.html
index ded495bb07..5b3478deb5 100644
--- a/doc/improper_fourier.html
+++ b/doc/improper_fourier.html
@@ -49,17 +49,18 @@ commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/improper_ring.txt b/doc/improper_ring.txt
index 650edf6143..8968769a26 100644
--- a/doc/improper_ring.txt
+++ b/doc/improper_ring.txt
@@ -57,17 +57,18 @@ internally; hence the units of K are in energy/radian^2.
: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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/improper_umbrella.html b/doc/improper_umbrella.html
index 149d5c9a04..cfd04f5744 100644
--- a/doc/improper_umbrella.html
+++ b/doc/improper_umbrella.html
@@ -52,17 +52,18 @@ commands:
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+of the manual. The accelerated styles take the same arguments and
+should produce the same results, except for round-off and precision
+issues.
More specifically, the pppm/gpu style performs charge assignment and
force interpolation calculations on the GPU. These processes are
@@ -275,10 +276,10 @@ calculation can be performed concurrently on the GPU while other
calculations for non-bonded and bonded force calculation are performed
on the CPU.
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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
See Section_accelerate of the manual for
more instructions on how to use the accelerated styles effectively.
diff --git a/doc/kspace_style.txt b/doc/kspace_style.txt
index 911e34c013..9f7d482b88 100644
--- a/doc/kspace_style.txt
+++ b/doc/kspace_style.txt
@@ -251,12 +251,13 @@ relative RMS error.
: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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
More specifically, the {pppm/gpu} style performs charge assignment and
force interpolation calculations on the GPU. These processes are
@@ -268,10 +269,10 @@ calculation can be performed concurrently on the GPU while other
calculations for non-bonded and bonded force calculation are performed
on the CPU.
-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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.
diff --git a/doc/package.html b/doc/package.html
index 939fee6ff2..8e7f8dd231 100644
--- a/doc/package.html
+++ b/doc/package.html
@@ -15,7 +15,7 @@
Description:
This command invokes package-specific settings. Currently the
-following packages use it: USER-CUDA, GPU, KOKKOS, and USER-OMP.
+following packages use it: USER-CUDA, GPU, USER-INTEL, KOKKOS, and
+USER-OMP.
To use the accelerated GPU and USER-OMP styles, the use of the package
command is required. However, as described in the "Defaults" section
@@ -216,6 +232,64 @@ device type can be specified when building LAMMPS with the GPU library.
The intel style invokes options associated with the use of the
+USER-INTEL package.
+ The Nthreads argument allows to one explicitly set the number of
+OpenMP threads to be allocated for each MPI process, An Nthreads
+value of '*' instructs LAMMPS to use whatever is the default for the
+given OpenMP environment. This is usually determined via the
+OMP_NUM_THREADS environment variable or the compiler runtime.
+ The precision argument determines the precision mode to use and can
+take values of single (intel styles use single precision for all
+calculations), mixed (intel styles use double precision for
+accumulation and storage of forces, torques, energies, and virial
+terms and single precision for everything else), or double (intel
+styles use double precision for all calculations).
+ Additional keyword-value pairs are available that are used to
+determine how work is offloaded to an Intel coprocessor. If LAMMPS is
+built without offload support, these values are ignored. The
+additional settings are as follows:
+ The balance setting is used to set the fraction of work offloaded to
+the coprocessor for an intel style (in the inclusive range 0.0 to
+1.0). While this fraction of work is running on the coprocessor, other
+calculations will run on the host, including neighbor and pair
+calculations that are not offloaded, angle, bond, dihedral, kspace,
+and some MPI communications. If the balance is set to -1, the fraction
+of work is dynamically adjusted automatically throughout the run. This
+can typically give performance within 5 to 10 percent of the optimal
+fixed fraction.
+ The offload_cards setting determines the number of coprocessors to
+use on each node.
+ Additional options for fine tuning performance with offload are as
+follows:
+ The offload_ghost setting determines whether or not ghost atoms,
+atoms at the borders between MPI tasks, are offloaded for neighbor and
+force calculations. When set to "0", ghost atoms are not offloaded.
+This option can reduce the amount of data transfer with the
+coprocessor and also can overlap MPI communication of forces with
+computation on the coprocessor when the newton pair
+setting is "on". When set to "1", ghost atoms are offloaded. In some
+cases this can provide better performance, especially if the offload
+fraction is high.
+ The offload_tpc option sets the maximum number of threads that will
+run on each core of the coprocessor.
+ The offload_threads option sets the maximum number of threads that
+will be used on the coprocessor for each MPI task. This, along with
+the offload_tpc setting, are the only methods for changing the
+number of threads on the coprocessor. The OMP_NUM_THREADS keyword and
+Nthreads options are only used for threads on the host.
+ The kokkos style invokes options associated with the use of the
KOKKOS package.
The default settings for the USER-INTEL package are "package intel *
+mixed balance -1 offload_cards 1 offload_tpc 4 offload_threads 240".
+The offload_ghost default setting is determined by the intel style
+being used. The value used is output to the screen in the offload
+report at the end of each run.
+ The default settings for the KOKKOS package are "package kk neigh full
comm/exchange host comm/forward host". This is the case whether the
"-sf kk" command-line switch is used or
diff --git a/doc/package.txt b/doc/package.txt
index 49b383da6f..5df9c78c53 100644
--- a/doc/package.txt
+++ b/doc/package.txt
@@ -12,7 +12,7 @@ package command :h3
package style args :pre
-style = {cuda} or {gpu} or {kokkos} or {omp} :ulb,l
+style = {cuda} or {gpu} or {intel} or {kokkos} or {omp} :ulb,l
args = arguments specific to the style :l
{cuda} args = keyword value ...
one or more keyword/value pairs may be appended
@@ -39,7 +39,21 @@ args = arguments specific to the style :l
{cellsize} value = dist
dist = length (distance units) in each dimension for neighbor bins
{device} value = device_type
- device_type = {kepler} or {fermi} or {cypress} or {phi} or {intel} or {generic}
+ device_type = {kepler} or {fermi} or {cypress} or {phi} or {generic}
+ {intel} args = Nthreads precision keyword value ...
+ Nthreads = # of OpenMP threads to associate with each MPI process on host
+ precision = {single} or {mixed} or {double}
+ keywords = {balance} or {offload_cards} or {offload_ghost} or {offload_tpc} or {offload_threads}
+ {balance} value = split
+ split = fraction of work to offload to coprocessor, -1 for dynamic
+ {offload_cards} value = ncops
+ ncops = number of coprocessors to use on each node
+ {offload_ghost} value = offload_type
+ offload_type = 1 to include ghost atoms for offload, 0 for local only
+ {offload_tpc} value = tpc
+ tpc = number of threads to use on each core of coprocessor
+ {offload_threads} value = tptask
+ tptask = max number of threads to use on coprocessor for each MPI task
{kokkos} args = keyword value ...
one or more keyword/value pairs may be appended
keywords = {neigh} or {comm/exchange} or {comm/forward}
@@ -61,12 +75,14 @@ package cuda gpu/node/special 2 0 2
package cuda test 3948
package kokkos neigh half/thread comm/forward device
package omp * force/neigh
-package omp 4 force :pre
+package omp 4 force
+package intel * mixed balance -1 :pre
[Description:]
This command invokes package-specific settings. Currently the
-following packages use it: USER-CUDA, GPU, KOKKOS, and USER-OMP.
+following packages use it: USER-CUDA, GPU, USER-INTEL, KOKKOS, and
+USER-OMP.
To use the accelerated GPU and USER-OMP styles, the use of the package
command is required. However, as described in the "Defaults" section
@@ -211,6 +227,64 @@ the GPU library.
:line
+The {intel} style invokes options associated with the use of the
+USER-INTEL package.
+
+The {Nthreads} argument allows to one explicitly set the number of
+OpenMP threads to be allocated for each MPI process, An {Nthreads}
+value of '*' instructs LAMMPS to use whatever is the default for the
+given OpenMP environment. This is usually determined via the
+OMP_NUM_THREADS environment variable or the compiler runtime.
+
+The {precision} argument determines the precision mode to use and can
+take values of {single} (intel styles use single precision for all
+calculations), {mixed} (intel styles use double precision for
+accumulation and storage of forces, torques, energies, and virial
+terms and single precision for everything else), or {double} (intel
+styles use double precision for all calculations).
+
+Additional keyword-value pairs are available that are used to
+determine how work is offloaded to an Intel coprocessor. If LAMMPS is
+built without offload support, these values are ignored. The
+additional settings are as follows:
+
+The {balance} setting is used to set the fraction of work offloaded to
+the coprocessor for an intel style (in the inclusive range 0.0 to
+1.0). While this fraction of work is running on the coprocessor, other
+calculations will run on the host, including neighbor and pair
+calculations that are not offloaded, angle, bond, dihedral, kspace,
+and some MPI communications. If the balance is set to -1, the fraction
+of work is dynamically adjusted automatically throughout the run. This
+can typically give performance within 5 to 10 percent of the optimal
+fixed fraction.
+
+The {offload_cards} setting determines the number of coprocessors to
+use on each node.
+
+Additional options for fine tuning performance with offload are as
+follows:
+
+The {offload_ghost} setting determines whether or not ghost atoms,
+atoms at the borders between MPI tasks, are offloaded for neighbor and
+force calculations. When set to "0", ghost atoms are not offloaded.
+This option can reduce the amount of data transfer with the
+coprocessor and also can overlap MPI communication of forces with
+computation on the coprocessor when the "newton pair"_newton.html
+setting is "on". When set to "1", ghost atoms are offloaded. In some
+cases this can provide better performance, especially if the offload
+fraction is high.
+
+The {offload_tpc} option sets the maximum number of threads that will
+run on each core of the coprocessor.
+
+The {offload_threads} option sets the maximum number of threads that
+will be used on the coprocessor for each MPI task. This, along with
+the {offload_tpc} setting, are the only methods for changing the
+number of threads on the coprocessor. The OMP_NUM_THREADS keyword and
+{Nthreads} options are only used for threads on the host.
+
+:line
+
The {kokkos} style invokes options associated with the use of the
KOKKOS package.
@@ -344,6 +418,12 @@ invoked, to specify default settings for the GPU package. If the
command-line switch is not used, then no defaults are set, and you
must specify the appropriate package command in your input script.
+The default settings for the USER-INTEL package are "package intel *
+mixed balance -1 offload_cards 1 offload_tpc 4 offload_threads 240".
+The {offload_ghost} default setting is determined by the intel style
+being used. The value used is output to the screen in the offload
+report at the end of each run.
+
The default settings for the KOKKOS package are "package kk neigh full
comm/exchange host comm/forward host". This is the case whether the
"-sf kk" "command-line switch"_Section_start.html#start_7 is used or
diff --git a/doc/pair_adp.html b/doc/pair_adp.html
index ef0beaa1f1..bbce04db07 100644
--- a/doc/pair_adp.html
+++ b/doc/pair_adp.html
@@ -126,17 +126,18 @@ array tabulated with a scaling by r.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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.
+ Styles with a cuda, gpu, intel, kk, 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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/pair_class2.txt b/doc/pair_class2.txt
index 4d071282fb..906e25f63e 100644
--- a/doc/pair_class2.txt
+++ b/doc/pair_class2.txt
@@ -99,17 +99,18 @@ cutoff distance.
: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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/pair_colloid.html b/doc/pair_colloid.html
index 7ac85eb991..e22a3ead40 100644
--- a/doc/pair_colloid.html
+++ b/doc/pair_colloid.html
@@ -129,17 +129,18 @@ 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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/pair_dipole.txt b/doc/pair_dipole.txt
index 59615abda5..2d9babf2e1 100644
--- a/doc/pair_dipole.txt
+++ b/doc/pair_dipole.txt
@@ -172,17 +172,18 @@ 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/pair_dpd.html b/doc/pair_dpd.html
index 6a75343b6f..efc260dfd4 100644
--- a/doc/pair_dpd.html
+++ b/doc/pair_dpd.html
@@ -105,17 +105,18 @@ the work of (Afshar) and (Phillips
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/pair_gauss.txt b/doc/pair_gauss.txt
index f65897911f..f994ed9aae 100644
--- a/doc/pair_gauss.txt
+++ b/doc/pair_gauss.txt
@@ -79,17 +79,18 @@ The global cutoff (r_c) 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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/pair_gayberne.html b/doc/pair_gayberne.html
index 91172da3ff..27de230530 100644
--- a/doc/pair_gayberne.html
+++ b/doc/pair_gayberne.html
@@ -13,6 +13,8 @@
Syntax:
@@ -134,17 +136,18 @@ pair_coeff sigma to 1.0 as well.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate of the
-manual. The accelerated styles take the same arguments and should
-produce the same results, except for round-off and precision issues.
+ Styles intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate of the
-manual.
+ Styles with a cuda, gpu, intel, kk, 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 Section_accelerate
+of the manual.
Since the hybrid and hybrid/overlay styles delegate computation
to the individual sub-styles, the suffix versions of the hybrid
diff --git a/doc/pair_hybrid.txt b/doc/pair_hybrid.txt
index 185b9a0b51..685d84e646 100644
--- a/doc/pair_hybrid.txt
+++ b/doc/pair_hybrid.txt
@@ -259,11 +259,11 @@ off C/C interaction, i.e. by setting the appropriate coefficients to
: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 "Section_accelerate"_Section_accelerate.html of the
-manual.
+Styles with a {cuda}, {gpu}, {intel}, {kk}, {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 "Section_accelerate"_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}
diff --git a/doc/pair_line_lj.html b/doc/pair_line_lj.html
index 51ed7fa705..26b801f808 100644
--- a/doc/pair_line_lj.html
+++ b/doc/pair_line_lj.html
@@ -81,17 +81,18 @@ 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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
Styles with a cuda, gpu, kk, omp, or opt suffix are
+ Styles with a cuda, gpu, intel, kk, 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 Section_accelerate
@@ -273,9 +277,9 @@ 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, KOKKOS,
-USER-OMP and OPT packages, respectively. They are only enabled if
-LAMMPS was built with those packages. See the Making
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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
diff --git a/doc/pair_lj.txt b/doc/pair_lj.txt
index fed4af04fc..ef1a145d0d 100644
--- a/doc/pair_lj.txt
+++ b/doc/pair_lj.txt
@@ -10,6 +10,7 @@ pair_style lj/cut command :h3
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/intel command :h3
pair_style lj/cut/kk command :h3
pair_style lj/cut/opt command :h3
pair_style lj/cut/omp command :h3
@@ -27,6 +28,7 @@ pair_style lj/cut/coul/dsf/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/intel command :h3
pair_style lj/cut/coul/long/opt command :h3
pair_style lj/cut/coul/long/omp command :h3
pair_style lj/cut/coul/msm command :h3
@@ -231,7 +233,7 @@ pair_style command.
:line
-Styles with a {cuda}, {gpu}, {kk}, {omp}, or {opt} suffix are
+Styles with a {cuda}, {gpu}, {intel}, {kk}, {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 "Section_accelerate"_Section_accelerate.html
@@ -239,9 +241,9 @@ 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, KOKKOS,
-USER-OMP and OPT packages, respectively. They are only enabled if
-LAMMPS was built with those packages. See the "Making
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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
diff --git a/doc/pair_lj96.html b/doc/pair_lj96.html
index 1689812c75..768c8fc3fd 100644
--- a/doc/pair_lj96.html
+++ b/doc/pair_lj96.html
@@ -53,17 +53,18 @@ 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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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.
+ Styles with a cuda, gpu, intel, kk, 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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/pair_nb3b_harmonic.txt b/doc/pair_nb3b_harmonic.txt
index 79e0d51c91..878457237e 100644
--- a/doc/pair_nb3b_harmonic.txt
+++ b/doc/pair_nb3b_harmonic.txt
@@ -87,17 +87,18 @@ simulation; LAMMPS ignores those entries.
: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 "Section_accelerate"_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}, {intel}, {kk}, {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 "Section_accelerate"_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.
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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/pair_nm.html b/doc/pair_nm.html
index 9412853127..809bdb3bd6 100644
--- a/doc/pair_nm.html
+++ b/doc/pair_nm.html
@@ -141,17 +141,18 @@ the run_style respa command. They do not support
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
Styles with a cuda, gpu, kk, omp, or opt suffix are
+ Styles with a cuda, gpu, intel, kk, 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 Section_accelerate
@@ -210,9 +210,9 @@ 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, KOKKOS,
-USER-OMP and OPT packages, respectively. They are only enabled if
-LAMMPS was built with those packages. See the Making
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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
diff --git a/doc/pair_table.txt b/doc/pair_table.txt
index 8938de20b7..99a30a5d4c 100644
--- a/doc/pair_table.txt
+++ b/doc/pair_table.txt
@@ -196,7 +196,7 @@ one that matches the specified keyword.
:line
-Styles with a {cuda}, {gpu}, {kk}, {omp}, or {opt} suffix are
+Styles with a {cuda}, {gpu}, {intel}, {kk}, {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 "Section_accelerate"_Section_accelerate.html
@@ -204,9 +204,9 @@ 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, KOKKOS,
-USER-OMP and OPT packages, respectively. They are only enabled if
-LAMMPS was built with those packages. See the "Making
+These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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
diff --git a/doc/pair_tersoff.html b/doc/pair_tersoff.html
index 17842f1ce3..53ef9ff63c 100644
--- a/doc/pair_tersoff.html
+++ b/doc/pair_tersoff.html
@@ -181,17 +181,18 @@ 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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
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 Section_accelerate 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, intel, kk, 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 Section_accelerate
+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.
+ These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+KOKKOS, 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.
Examples:
Description:
@@ -31,12 +32,14 @@ exist. In that respect it operates the same as the this section of the manual.
-The "cuda" style corresponds to the USER-CUDA package, the "gpu" style
-to the GPU package, the "kk" style to the KOKKOS package, the "omp"
-style to the USER-OMP package, and the "opt" style to the OPT package,
+ The specified style can be cuda, gpu, intel, kk, omp, or
+opt. These refer to optional packages that LAMMPS can be built
+with, as described in this section of the
+manual. The "cuda" style corresponds to
+the USER-CUDA package, the "gpu" style to the GPU package, the "intel"
+style to the USER-INTEL package, the "kk" style to the KOKKOS package,
+the "omp" style to the USER-OMP package, and the "opt" style to the
+OPT package,
These are the variants these packages provide:
As an example, all of the packages provide a pair_style
lj/cut variant, with style names lj/cut/opt, lj/cut/omp,
-lj/cut/gpu, lj/cut/cuda, or lj/cut/kk. 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,omp,gpu,cuda,kk) is automatically appended whenever your input
-script command creates a new atom,
+lj/cut/gpu, lj/cut/intel, lj/cut/cuda, or lj/cut/kk. 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,omp,gpu,intel,cuda,kk) is automatically appended whenever your
+input script command creates a new atom,
pair, bond,
angle, dihedral,
improper, kspace,
@@ -72,6 +79,11 @@ script command creates a new atom,
If the variant version does not exist, the standard version is
created.
When using the intel suffix, LAMMPS will first attempt to use a style
+with the intel suffix. If the USER-OMP package is installed, the the
+omp suffix will be tried as a second choice, if a requested style is
+not available in the USER-INTEL package.
+ If the specified style is off, then any previously specified suffix
is temporarily disabled, whether it was specified by a command-line
switch or a previous suffix command. If the specified style is on,
diff --git a/doc/suffix.txt b/doc/suffix.txt
index 42675d252c..6309b5fa16 100644
--- a/doc/suffix.txt
+++ b/doc/suffix.txt
@@ -12,13 +12,14 @@ suffix command :h3
suffix style :pre
-style = {off} or {on} or {cuda} or {gpu} or {kk} or {omp} or {opt} :ul
+style = {off} or {on} or {cuda} or {gpu} or {intel} or {kk} or {omp} or {opt} :ul
[Examples:]
suffix off
suffix on
suffix gpu
+suffix intel
suffix kk :pre
[Description:]
@@ -28,12 +29,14 @@ exist. In that respect it operates the same as the "-suffix
command-line switch"_Section_start.html#start_7. It also has options
to turn off or back on any suffix setting made via the command line.
-The specified style can be {cuda}, {gpu}, {kk}, {omp}, or {opt}.
-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 "cuda" style corresponds to the USER-CUDA package, the "gpu" style
-to the GPU package, the "kk" style to the KOKKOS package, the "omp"
-style to the USER-OMP package, and the "opt" style to the OPT package,
+The specified style can be {cuda}, {gpu}, {intel}, {kk}, {omp}, or
+{opt}. 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 "cuda" style corresponds to
+the USER-CUDA package, the "gpu" style to the GPU package, the "intel"
+style to the USER-INTEL package, the "kk" style to the KOKKOS package,
+the "omp" style to the USER-OMP package, and the "opt" style to the
+OPT package,
These are the variants these packages provide:
@@ -43,6 +46,10 @@ styles, optimized to run on one or more NVIDIA GPUs :ulb,l
GPU = a handful of pair styles and the PPPM kspace_style, optimized to
run on one or more GPUs or multicore CPU/GPU nodes :l
+USER-INTEL = a collection of pair styles and neighbor routines
+optimized to run in single, mixed, or double precision on CPUs and
+Intel coprocessors (Xeon Phi). :l
+
KOKKOS = a collection of atom, pair, and fix styles optimized to run
using the Kokkos library on various kinds of hardware, including GPUs
via Cuda and many-core chips via OpenMP or threading. :l
@@ -56,12 +63,12 @@ performance :ule,l
As an example, all of the packages provide a "pair_style
lj/cut"_pair_lj.html variant, with style names lj/cut/opt, lj/cut/omp,
-lj/cut/gpu, lj/cut/cuda, or lj/cut/kk. 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,omp,gpu,cuda,kk) is automatically appended whenever your input
-script command creates a new "atom"_atom_style.html,
+lj/cut/gpu, lj/cut/intel, lj/cut/cuda, or lj/cut/kk. 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,omp,gpu,intel,cuda,kk) is automatically appended whenever your
+input script command creates a new "atom"_atom_style.html,
"pair"_pair_style.html, "bond"_bond_style.html,
"angle"_angle_style.html, "dihedral"_dihedral_style.html,
"improper"_improper_style.html, "kspace"_kspace_style.html,
@@ -69,6 +76,11 @@ script command creates a new "atom"_atom_style.html,
If the variant version does not exist, the standard version is
created.
+When using the intel suffix, LAMMPS will first attempt to use a style
+with the intel suffix. If the USER-OMP package is installed, the the
+omp suffix will be tried as a second choice, if a requested style is
+not available in the USER-INTEL package.
+
If the specified style is {off}, then any previously specified suffix
is temporarily disabled, whether it was specified by a command-line
switch or a previous suffix command. If the specified style is {on},
diff --git a/examples/README b/examples/README
index c7d3ec4ff4..b2ae8c4509 100644
--- a/examples/README
+++ b/examples/README
@@ -73,6 +73,7 @@ friction: frictional contact of spherical asperities between 2d surfaces
gpu: use of the GPU package for GPU acceleration
hugoniostat: Hugoniostat shock dynamics
indent: spherical indenter into a 2d solid
+intel: use of the USER-INTEL package for CPU or Xeon Phi acceleration
kim: use of potentials in Knowledge Base for Interatomic Models (KIM)
kokkos: use of the KOKKOS package for multi-threading and GPU acceleration
meam: MEAM test for SiC and shear (same as shear examples)
diff --git a/examples/intel/README b/examples/intel/README
new file mode 100644
index 0000000000..865b762938
--- /dev/null
+++ b/examples/intel/README
@@ -0,0 +1,67 @@
+If you run in another directory, please edit the read_data line to point to
+the data.rhodo file. This is included in the LAMMPS distribution in the
+'bench' directory.
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+Expected times are the expected LOOP times based on runs using dual-socket
+Intel Xeon processor E5-2697 V2 with Intel Xeon Phi coprocessor 7120P.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+
+TO RUN WITHOUT A PACKAGE:
+-----------------------------------------------------------------------------
+mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s off
+mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s off
+
+
+TO RUN WITH OMP PACKAGE
+-----------------------------------------------------------------------------
+env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s omp
++++++++++++++++++++++++
++ EXPECTED TIME: 20.33s
++++++++++++++++++++++++
+
+env OMP_NUM_THREADS=1 mpirun -np 48 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s omp
++++++++++++++++++++++++
++ EXPECTED TIME: 19.92s
++++++++++++++++++++++++
+
+
+TO RUN WITH INTEL+OMP PACKAGE WITHOUT OFFLOAD:
+-----------------------------------------------------------------------------
+env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0 -v s intel
++++++++++++++++++++++++
++ EXPECTED TIME: 16.94s
++++++++++++++++++++++++
+
+env OMP_NUM_THREADS=2 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0 -v s intel
++++++++++++++++++++++++
++ EXPECTED TIME: 5.80s
++++++++++++++++++++++++
+
+
+TO RUN WITH INTEL+OMP PACKAGE WITH OFFLOAD TO XEON PHI (AUTO-BALANCED):
+-----------------------------------------------------------------------------
+env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b -1 -v s intel
++++++++++++++++++++++++
++ EXPECTED TIME: 12.31s
++++++++++++++++++++++++
+
+env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b -1 -v s intel
++++++++++++++++++++++++
++ EXPECTED TIME: 4.00s
++++++++++++++++++++++++
+
+
+TO RUN WITH INTEL+OMP PACKAGE WITH OFFLOAD TO XEON PHI (FIXED BALANCE):
+-----------------------------------------------------------------------------
+env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.rhodo -log none -v b 0.68 -v s intel
++++++++++++++++++++++++
++ EXPECTED TIME: 11.40s
++++++++++++++++++++++++
+
+env OMP_NUM_THREADS=1 mpirun -np 24 ../../src/lmp_YOUR_MACHINE -in in.intel.lc -log none -v b 0.53 -v s intel
++++++++++++++++++++++++
++ EXPECTED TIME: 3.93s
++++++++++++++++++++++++
+
diff --git a/examples/intel/in.intel.lc b/examples/intel/in.intel.lc
new file mode 100644
index 0000000000..0bb96a8e65
--- /dev/null
+++ b/examples/intel/in.intel.lc
@@ -0,0 +1,59 @@
+# Gay-Berne benchmark
+# biaxial ellipsoid mesogens in isotropic phase
+# shape: 2 1.5 1
+# cutoff 4.0 with skin 0.8
+# NPT, T=2.4, P=8.0
+package intel * mixed balance $b
+suffix $s
+processors * * * grid numa
+
+variable x index 4
+variable y index 2
+variable z index 2
+
+variable i equal $x*32
+variable j equal $y*32
+variable k equal $z*32
+
+units lj
+atom_style ellipsoid
+
+# creation
+lattice sc 0.22
+region box block 0 $i 0 $j 0 $k
+create_box 1 box
+create_atoms 1 box
+
+# read_data data.gb
+
+set type 1 mass 1.5
+set type 1 shape 1 1.5 2
+set group all quat/random 982381
+
+compute rot all temp/asphere
+group spheroid type 1
+variable dof equal count(spheroid)+3
+compute_modify rot extra ${dof}
+
+velocity all create 2.4 41787 loop geom
+
+pair_style gayberne 1.0 3.0 1.0 4.0
+pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
+
+neighbor 0.8 bin
+
+timestep 0.002
+thermo 300
+
+# equilibration run
+fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
+compute_modify 1_temp extra ${dof}
+run 210
+thermo 100
+
+reset_timestep 0
+unfix 1
+fix 1 all nve/asphere
+run 10
+run 50
+
diff --git a/examples/intel/in.intel.rhodo b/examples/intel/in.intel.rhodo
new file mode 100644
index 0000000000..db1f326c24
--- /dev/null
+++ b/examples/intel/in.intel.rhodo
@@ -0,0 +1,37 @@
+# Rhodopsin model
+package intel * mixed balance $b
+suffix $s
+
+variable x index 4
+variable y index 2
+variable z index 2
+
+units real
+neigh_modify delay 5 every 1
+
+atom_style full
+atom_modify map hash
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+pair_style lj/charmm/coul/long 8.0 10.0
+pair_modify mix arithmetic
+kspace_style pppm 1e-4
+
+read_data ../../bench/data.rhodo
+
+replicate $x $y $z
+
+fix 1 all shake 0.0001 5 0 m 1.0 a 232
+fix 2 all npt temp 300.0 300.0 100.0 &
+ z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
+
+special_bonds charmm
+
+thermo 50
+thermo_style multi
+timestep 2.0
+
+run 10
+run 100
diff --git a/src/Depend.sh b/src/Depend.sh
index 17377eaec2..f5e8cc5f39 100644
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -44,6 +44,7 @@ depend () {
if (test $1 = "ASPHERE") then
depend GPU
depend USER-OMP
+ depend USER-INTEL
fi
if (test $1 = "CLASS2") then
@@ -73,6 +74,7 @@ if (test $1 = "KSPACE") then
depend OPT
depend USER-CUDA
depend USER-OMP
+ depend USER-INTEL
depend USER-PHONON
depend USER-FEP
fi
@@ -91,6 +93,7 @@ if (test $1 = "MOLECULE") then
depend USER-MISC
depend USER-OMP
depend USER-FEP
+ depend USER-INTEL
fi
if (test $1 = "PERI") then
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index 77d2f0d70a..7f98cfa4e7 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -45,7 +45,6 @@ PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp)
no_virial_fdotr_compute = 1;
history = 1;
fix_history = NULL;
- suffix = NULL;
single_extra = 4;
svector = new double[4];
@@ -67,7 +66,6 @@ PairGranHookeHistory::~PairGranHookeHistory()
{
delete [] svector;
if (fix_history) modify->delete_fix("SHEAR_HISTORY");
- if (suffix) delete[] suffix;
if (allocated) {
memory->destroy(setflag);
@@ -436,7 +434,7 @@ void PairGranHookeHistory::init_style()
fixarg[0] = (char *) "SHEAR_HISTORY";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "SHEAR_HISTORY";
- modify->add_fix(3,fixarg,suffix);
+ modify->add_fix(3,fixarg,1);
delete [] fixarg;
fix_history = (FixShearHistory *) modify->fix[modify->nfix-1];
fix_history->pair = this;
diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h
index 64664c4e16..c9f85de705 100644
--- a/src/GRANULAR/pair_gran_hooke_history.h
+++ b/src/GRANULAR/pair_gran_hooke_history.h
@@ -54,7 +54,6 @@ class PairGranHookeHistory : public Pair {
int freeze_group_bit;
int history;
- char *suffix;
int neighprev;
double *onerad_dynamic,*onerad_frozen;
double *maxrad_dynamic,*maxrad_frozen;
diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp
index 05f4b6aa50..bed94d0f04 100644
--- a/src/KSPACE/fix_tune_kspace.cpp
+++ b/src/KSPACE/fix_tune_kspace.cpp
@@ -218,7 +218,8 @@ void FixTuneKspace::store_old_kspace_settings()
update the pair style if necessary, preserving the settings
------------------------------------------------------------------------- */
-void FixTuneKspace::update_pair_style(char *new_pair_style, double pair_cut_coul)
+void FixTuneKspace::update_pair_style(char *new_pair_style,
+ double pair_cut_coul)
{
int itmp;
double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
@@ -235,7 +236,7 @@ void FixTuneKspace::update_pair_style(char *new_pair_style, double pair_cut_coul
cout << "Creating new pair style: " << new_pair_style << endl;
// delete old pair style and create new one
- force->create_pair(new_pair_style,lmp->suffix);
+ force->create_pair(new_pair_style,1);
// restore current pair settings from temporary file
force->pair->read_restart(p_pair_settings_file);
@@ -252,7 +253,8 @@ void FixTuneKspace::update_pair_style(char *new_pair_style, double pair_cut_coul
update the kspace style if necessary
------------------------------------------------------------------------- */
-void FixTuneKspace::update_kspace_style(char *new_kspace_style, char *new_acc_str)
+void FixTuneKspace::update_kspace_style(char *new_kspace_style,
+ char *new_acc_str)
{
// create kspace style char string
@@ -269,8 +271,7 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style, char *new_acc_st
// delete old kspace style and create new one
- force->create_kspace(narg,arg,lmp->suffix);
-
+ force->create_kspace(narg,arg,1);
force->kspace->differentiation_flag = old_differentiation_flag;
force->kspace->slabflag = old_slabflag;
force->kspace->slab_volfactor = old_slab_volfactor;
diff --git a/src/MAKE/Makefile.beacon b/src/MAKE/Makefile.beacon
new file mode 100755
index 0000000000..98e816a430
--- /dev/null
+++ b/src/MAKE/Makefile.beacon
@@ -0,0 +1,109 @@
+# linux = RedHat Linux box, Intel icc, MPICH2, FFTW
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC = mpiicpc -openmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64
+MIC_OPT = -offload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\""
+CCFLAGS = -O3 -xAVX -fno-alias -ansi-alias -restrict -override-limits $(MIC_OPT)
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = mpiicpc -openmp
+LINKFLAGS = -O3 -xAVX
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings, OPTIONAL
+# see possible settings in doc/Section_start.html#2_2 (step 4)
+
+LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG
+
+# MPI library, REQUIRED
+# see discussion in doc/Section_start.html#2_2 (step 5)
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DMPICH_SKIP_MPICXX
+MPI_PATH =
+MPI_LIB =
+
+# FFT library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 6)
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_MKL -DFFT_SINGLE -I$(MKLROOT)
+FFT_PATH =
+FFT_LIB = -L$(MKLROOT) -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core
+
+# JPEG and/or PNG library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 7)
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB = -ljpeg
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# no need to edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+sinclude $(DEPENDS)
diff --git a/src/MAKE/Makefile.g++_openmpi b/src/MAKE/Makefile.g++_openmpi
new file mode 100755
index 0000000000..c8912f1713
--- /dev/null
+++ b/src/MAKE/Makefile.g++_openmpi
@@ -0,0 +1,108 @@
+# g++ = RedHat Linux box, g++4, OpenMPI, FFTW
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC = g++
+CCFLAGS = -g -O # -Wunused
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = g++
+LINKFLAGS = -g -O
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings, OPTIONAL
+# see possible settings in doc/Section_start.html#2_2 (step 4)
+
+LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG
+
+# MPI library, REQUIRED
+# see discussion in doc/Section_start.html#2_2 (step 5)
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DMPICH_SKIP_MPICXX -I/usr/local/openmpi/include
+MPI_PATH = -L/usr/local/openmpi/lib
+MPI_LIB = -lmpi -lmpi_cxx
+
+# FFT library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 6)
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_FFTW
+FFT_PATH =
+FFT_LIB = -lfftw
+
+# JPEG and/or PNG library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 7)
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB = -ljpeg
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# no need to edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+sinclude $(DEPENDS)
diff --git a/src/MAKE/Makefile.intel b/src/MAKE/Makefile.intel
new file mode 100755
index 0000000000..2b209e27b0
--- /dev/null
+++ b/src/MAKE/Makefile.intel
@@ -0,0 +1,108 @@
+# Intel compiler, Intel MPI, MKL FFT, no offload to coprocessor
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC = mpiicpc -openmp -DLAMMPS_MEMALIGN=64 -no-offload
+CCFLAGS = -O3 -xHost -fno-alias -ansi-alias -restrict -override-limits
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = mpiicpc -openmp
+LINKFLAGS = -O3 -xHost
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings, OPTIONAL
+# see possible settings in doc/Section_start.html#2_2 (step 4)
+
+LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG
+
+# MPI library, REQUIRED
+# see discussion in doc/Section_start.html#2_2 (step 5)
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DMPICH_SKIP_MPICXX
+MPI_PATH =
+MPI_LIB =
+
+# FFT library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 6)
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_MKL -DFFT_SINGLE
+FFT_PATH =
+FFT_LIB = -L$MKLROOT/lib/intel64/ -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core
+
+# JPEG and/or PNG library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 7)
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB = -ljpeg
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# no need to edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+sinclude $(DEPENDS)
diff --git a/src/MAKE/Makefile.intel_offload b/src/MAKE/Makefile.intel_offload
new file mode 100755
index 0000000000..eb4415fc8a
--- /dev/null
+++ b/src/MAKE/Makefile.intel_offload
@@ -0,0 +1,109 @@
+# Intel compiler, Intel MPI, MKL FFT, no offload to coprocessor
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC = mpiicpc -openmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64
+MIC_OPT = -offload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\""
+CCFLAGS = -g -O3 -xHost -fno-alias -ansi-alias -restrict -override-limits $(MIC_OPT)
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = mpiicpc -openmp -offload
+LINKFLAGS = -O3 -xHost
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings, OPTIONAL
+# see possible settings in doc/Section_start.html#2_2 (step 4)
+
+LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG
+
+# MPI library, REQUIRED
+# see discussion in doc/Section_start.html#2_2 (step 5)
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DMPICH_SKIP_MPICXX
+MPI_PATH =
+MPI_LIB =
+
+# FFT library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 6)
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_MKL -DFFT_SINGLE
+FFT_PATH =
+FFT_LIB = -L$(MKLROOT)/lib/intel64/ -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core
+
+# JPEG and/or PNG library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 7)
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB = -ljpeg
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# no need to edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+sinclude $(DEPENDS)
diff --git a/src/MAKE/Makefile.stampede b/src/MAKE/Makefile.stampede
new file mode 100755
index 0000000000..8c9591d112
--- /dev/null
+++ b/src/MAKE/Makefile.stampede
@@ -0,0 +1,109 @@
+# Stampede, Intel Compiler, MKL FFT, Offload to Xeon Phi
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC = mpicc -openmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64
+MIC_OPT = -offload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\""
+CCFLAGS = -O3 -xAVX -fno-alias -ansi-alias -restrict -override-limits $(MIC_OPT)
+SHFLAGS = -fPIC
+DEPFLAGS = -M
+
+LINK = mpicc -openmp
+LINKFLAGS = -O3 -xAVX
+LIB =
+SIZE = size
+
+ARCHIVE = ar
+ARFLAGS = -rc
+SHLIBFLAGS = -shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings, OPTIONAL
+# see possible settings in doc/Section_start.html#2_2 (step 4)
+
+LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG
+
+# MPI library, REQUIRED
+# see discussion in doc/Section_start.html#2_2 (step 5)
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC = -DMPICH_SKIP_MPICXX
+MPI_PATH =
+MPI_LIB =
+
+# FFT library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 6)
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC = -DFFT_MKL -DFFT_SINGLE -I$(TACC_MKL_INC)
+FFT_PATH =
+FFT_LIB = -L$(TACC_MKL_LIB) -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core
+
+# JPEG and/or PNG library, OPTIONAL
+# see discussion in doc/Section_start.html#2_2 (step 7)
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB = -ljpeg
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# no need to edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): $(OBJ)
+ $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+ $(SIZE) $(EXE)
+
+# Library targets
+
+lib: $(OBJ)
+ $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib: $(OBJ)
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+ $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp
+ $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp
+ $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+sinclude $(DEPENDS)
diff --git a/src/Makefile b/src/Makefile
index f8e70a94dc..2c4bb15fa2 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -18,8 +18,8 @@ PACKAGE = asphere body class2 colloid dipole fld gpu granular kim \
reax replica rigid shock srd voronoi xtc
PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
- user-cuda user-eff user-fep user-lb user-misc user-molfile \
- user-omp user-phonon user-qmmm user-reaxc user-sph
+ user-cuda user-eff user-fep user-intel user-lb user-misc \
+ user-molfile user-omp user-phonon user-qmmm user-reaxc user-sph
PACKLIB = gpu kim meam poems reax voronoi \
user-atc user-awpmd user-colvars user-qmmm user-cuda user-molfile
diff --git a/src/USER-INTEL/Install.sh b/src/USER-INTEL/Install.sh
new file mode 100644
index 0000000000..70fc48306a
--- /dev/null
+++ b/src/USER-INTEL/Install.sh
@@ -0,0 +1,107 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+ if (test $mode = 0) then
+ rm -f ../$1
+ elif (! cmp -s $1 ../$1) then
+ if (test -z "$2" || test -e ../$2) then
+ cp $1 ..
+ if (test $mode = 2) then
+ echo " updating src/$1"
+ fi
+ fi
+ elif (test -n "$2") then
+ if (test ! -e ../$2) then
+ rm -f ../$1
+ fi
+ fi
+}
+
+# step 1: process all *_intel.cpp and *_intel.h files.
+# do not install child files if parent does not exist
+
+for file in *_intel.cpp; do
+ test $file = thr_intel.cpp && continue
+ dep=`echo $file | sed 's/neigh_full_intel/neigh_full/g' | \
+ sed 's/_offload_intel//g' | sed 's/_intel//g'`
+ action $file $dep
+done
+
+for file in *_intel.h; do
+ test $file = thr_intel.h && continue
+ dep=`echo $file | sed 's/_offload_intel//g' | sed 's/_intel//g'`
+ action $file $dep
+done
+
+action intel_preprocess.h
+action intel_buffers.h
+action intel_buffers.cpp
+action math_extra_intel.h
+
+# step 2: handle cases and tasks not handled in step 1.
+
+if (test $mode = 1) then
+
+ if (test -e ../Makefile.package) then
+ sed -i -e 's/[^ \t]*INTEL[^ \t]* //' ../Makefile.package
+ sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_USER_INTEL |' ../Makefile.package
+ fi
+
+ # force rebuild of files with LMP_USER_INTEL switch
+
+ touch ../accelerator_intel.h
+
+elif (test $mode = 0) then
+
+ if (test -e ../Makefile.package) then
+ sed -i -e 's/[^ \t]*INTEL[^ \t]* //' ../Makefile.package
+ fi
+
+ # force rebuild of files with LMP_USER_INTEL switch
+
+ touch ../accelerator_intel.h
+
+fi
+
+# step 3: map omp styles that are not in the intel package to intel suffix
+
+#if (test $mode = 0) then
+#
+# rm -f ../*ompinto_intel*
+#
+#else
+#
+# echo " The 'intel' suffix will use the USER-OMP package for all"
+# echo " angle, bond, dihedral, kspace, and improper styles:"
+# stylelist="pair fix angle bond dihedral improper"
+# for header in $stylelist; do
+# HEADER=`echo $header | sed 's/\(.*\)/\U\1/'`
+# outfile=../$header"_ompinto_intel.h"
+# echo " Creating $header style map: $outfile"
+# echo -n "// -- Header to map USER-OMP " > $outfile
+# echo "styles to the intel suffix" >> $outfile
+# echo >> $outfile
+# echo "#ifdef "$HEADER"_CLASS" >> $outfile
+# grep -h 'Style(' ../$header*_omp.h | grep -v 'charmm/coul/long' | \
+# grep -v 'lj/cut' | grep -v 'gayberne' | \
+# sed 's/\/omp/\/intel/g' >> $outfile
+# echo "#endif" >> $outfile
+# done
+#
+# header="kspace"
+# HEADER="KSPACE"
+# outfile=../$header"_ompinto_intel.h"
+# echo " Creating $header style map: $outfile"
+# echo -n "// -- Header to map USER-OMP " > $outfile
+# echo "styles to the intel suffix" >> $outfile
+# echo >> $outfile
+# echo "#ifdef "$HEADER"_CLASS" >> $outfile
+# grep -h 'KSpaceStyle(' ../*_omp.h | sed 's/\/omp/\/intel/g' >> $outfile
+# echo "#endif" >> $outfile
+#
+#fi
diff --git a/src/USER-INTEL/README b/src/USER-INTEL/README
new file mode 100644
index 0000000000..0b38928b2e
--- /dev/null
+++ b/src/USER-INTEL/README
@@ -0,0 +1,35 @@
+
+ --------------------------------
+ LAMMPS Intel Package
+ --------------------------------
+
+ W. Michael Brown (Intel)
+ michael.w.brown at intel.com
+
+-----------------------------------------------------------------------------
+
+This package is based on the USER-OMP package and provides LAMMPS styles that:
+
+ 1. include support for single and mixed precision in addition to double.
+ 2. include modifications to support vectorization for key routines
+ 3. include modifications to support offload to Xeon Phi coprocessors
+
+-----------------------------------------------------------------------------
+
+When using the suffix command with "intel", intel styles will be used if they
+exist; if they do not, and an omp version exists, that style will be used.
+This is accomplished through the files *ompinto_intel.h that are created
+in the src directory when the intel package is installed. For example,
+
+ kspace_style pppm/intel 1e-4
+
+is equivalent to:
+
+ kspace_style pppm/omp 1e-4
+
+because no pppm style has been implemented for the Intel package.
+
+-----------------------------------------------------------------------------
+
+In order to use offload to Xeon Phi, the flag -DLMP_INTEL_OFFLOAD should be
+set in the Makefile. Offload requires the use of Intel compilers.
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
new file mode 100644
index 0000000000..8fd3003b49
--- /dev/null
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -0,0 +1,530 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "pair.h"
+#include "pair_hybrid.h"
+#include "pair_hybrid_overlay.h"
+#include "timer.h"
+#include "universe.h"
+#include "update.h"
+#include "fix_intel.h"
+
+#include
-
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-package style args
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+
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-pair_style gayberne/gpu command
+pair_style gayberne/intel command
+
pair_style gayberne/omp command
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-suffix style
-suffix off
suffix on
suffix gpu
+suffix intel
suffix kk