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@ -140,12 +140,11 @@ END_RST -->
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5.1 "Measuring performance"_acc_1 :ulb,b
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5.2 "Algorithms and code options to boost performace"_acc_2 :b
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5.3 "Accelerator packages with optimized styles"_acc_3 :b
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5.3.1 "USER-CUDA package"_accelerate_cuda.html :ulb,b
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5.3.2 "GPU package"_accelerate_gpu.html :b
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5.3.3 "USER-INTEL package"_accelerate_intel.html :b
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5.3.4 "KOKKOS package"_accelerate_kokkos.html :b
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5.3.5 "USER-OMP package"_accelerate_omp.html :b
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5.3.6 "OPT package"_accelerate_opt.html :ule,b
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5.3.1 "GPU package"_accelerate_gpu.html :ulb,b
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5.3.2 "USER-INTEL package"_accelerate_intel.html :b
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5.3.3 "KOKKOS package"_accelerate_kokkos.html :b
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5.3.4 "USER-OMP package"_accelerate_omp.html :b
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5.3.5 "OPT package"_accelerate_opt.html :ule,b
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5.4 "Comparison of various accelerator packages"_acc_4 :ule,b
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"How-to discussions"_Section_howto.html :l
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6.1 "Restarting a simulation"_howto_1 :ulb,b
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@ -24,12 +24,11 @@ multi-core CPUs, GPUs, and Intel Xeon Phi coprocessors.
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5.1 "Measuring performance"_#acc_1 :ulb,l
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5.2 "Algorithms and code options to boost performace"_#acc_2 :l
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5.3 "Accelerator packages with optimized styles"_#acc_3 :l
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5.3.1 "USER-CUDA package"_accelerate_cuda.html :ulb,l
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5.3.2 "GPU package"_accelerate_gpu.html :l
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5.3.3 "USER-INTEL package"_accelerate_intel.html :l
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5.3.4 "KOKKOS package"_accelerate_kokkos.html :l
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5.3.5 "USER-OMP package"_accelerate_omp.html :l
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5.3.6 "OPT package"_accelerate_opt.html :l,ule
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5.3.1 "GPU package"_accelerate_gpu.html :l
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5.3.2 "USER-INTEL package"_accelerate_intel.html :l
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5.3.3 "KOKKOS package"_accelerate_kokkos.html :l
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5.3.4 "USER-OMP package"_accelerate_omp.html :l
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5.3.5 "OPT package"_accelerate_opt.html :l,ule
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5.4 "Comparison of various accelerator packages"_#acc_4 :l,ule
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The "Benchmark page"_http://lammps.sandia.gov/bench.html of the LAMMPS
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@ -157,7 +156,6 @@ packages"_Section_packages.html.
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These are the accelerator packages
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currently in LAMMPS, either as standard or user packages:
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"USER-CUDA"_accelerate_cuda.html : for NVIDIA GPUs
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"GPU"_accelerate_gpu.html : for NVIDIA GPUs as well as OpenCL support
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"USER-INTEL"_accelerate_intel.html : for Intel CPUs and Intel Xeon Phi
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"KOKKOS"_accelerate_kokkos.html : for GPUs, Intel Xeon Phi, and OpenMP threading
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@ -168,7 +166,7 @@ Inverting this list, LAMMPS currently has acceleration support for
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three kinds of hardware, via the listed packages:
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Many-core CPUs : "USER-INTEL"_accelerate_intel.html, "KOKKOS"_accelerate_kokkos.html, "USER-OMP"_accelerate_omp.html, "OPT"_accelerate_opt.html packages
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NVIDIA GPUs : "USER-CUDA"_accelerate_cuda.html, "GPU"_accelerate_gpu.html, "KOKKOS"_accelerate_kokkos.html packages
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NVIDIA GPUs : "GPU"_accelerate_gpu.html, "KOKKOS"_accelerate_kokkos.html packages
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Intel Phi : "USER-INTEL"_accelerate_intel.html, "KOKKOS"_accelerate_kokkos.html packages :tb(s=:)
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Which package is fastest for your hardware may depend on the size
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@ -186,7 +184,6 @@ same, except for precision and round-off effects.
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For example, all of these styles are accelerated variants of the
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Lennard-Jones "pair_style lj/cut"_pair_lj.html:
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"pair_style lj/cut/cuda"_pair_lj.html
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"pair_style lj/cut/gpu"_pair_lj.html
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"pair_style lj/cut/intel"_pair_lj.html
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"pair_style lj/cut/kk"_pair_lj.html
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@ -205,7 +202,7 @@ package and are explained in the individual accelerator doc pages,
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listed above:
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build the accelerator library |
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only for USER-CUDA and GPU packages |
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only for GPU package |
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install the accelerator package |
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make yes-opt, make yes-user-intel, etc |
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add compile/link flags to Makefile.machine |
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@ -218,7 +215,7 @@ run a LAMMPS simulation |
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mpirun -np 32 lmp_machine -in in.script |
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enable the accelerator package |
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via "-c on" and "-k on" "command-line switches"_Section_start.html#start_7, <br>
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only for USER-CUDA and KOKKOS packages |
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only for KOKKOS package |
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set any needed options for the package |
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via "-pk" "command-line switch"_Section_start.html#start_7 or
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"package"_package.html command, <br>
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@ -250,18 +247,16 @@ option for the KOKKOS package.
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These are the exceptions. You cannot build a single executable with:
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both the USER-INTEL Phi and KOKKOS Phi options
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the USER-INTEL Phi or Kokkos Phi option, and either the USER-CUDA or GPU packages :ul
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the USER-INTEL Phi or Kokkos Phi option, and the GPU package :ul
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See the examples/accelerate/README and make.list files for sample
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Make.py commands that build LAMMPS with any or all of the accelerator
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packages. As an example, here is a command that builds with all the
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GPU related packages installed (USER-CUDA, GPU, KOKKOS with Cuda),
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including settings to build the needed auxiliary USER-CUDA and GPU
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libraries for Kepler GPUs:
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GPU related packages installed (GPU, KOKKOS with Cuda), including
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settings to build the needed auxiliary GPU libraries for Kepler GPUs:
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Make.py -j 16 -p omp gpu cuda kokkos -cc nvcc wrap=mpi \
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-cuda mode=double arch=35 -gpu mode=double arch=35 \\
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-kokkos cuda arch=35 lib-all file mpi :pre
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Make.py -j 16 -p omp gpu kokkos -cc nvcc wrap=mpi \
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-gpu mode=double arch=35 -kokkos cuda arch=35 lib-all file mpi :pre
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The examples/accelerate directory also has input scripts that can be
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used with all of the accelerator packages. See its README file for
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@ -281,10 +276,9 @@ size and number of compute nodes, on different hardware platforms.
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Here is a brief summary of what the various packages provide. Details
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are in the individual accelerator sections.
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Styles with a "cuda" or "gpu" suffix are part of the USER-CUDA or GPU
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packages, and can be run on NVIDIA GPUs. The speed-up on a GPU
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depends on a variety of factors, discussed in the accelerator
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sections. :ulb,l
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Styles with a "gpu" suffix are part of the GPU package, and can be run
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on NVIDIA GPUs. The speed-up on a GPU depends on a variety of
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factors, discussed in the accelerator sections. :ulb,l
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Styles with an "intel" suffix are part of the USER-INTEL
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package. These styles support vectorized single and mixed precision
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@ -343,31 +337,28 @@ section below for examples where this has been done.
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The GPU package allows you to assign multiple CPUs (cores) to a single
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GPU (a common configuration for "hybrid" nodes that contain multicore
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CPU(s) and GPU(s)) and works effectively in this mode. The USER-CUDA
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package does not allow this; you can only use one CPU per GPU. :ulb,l
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CPU(s) and GPU(s)) and works effectively in this mode. :ulb,l
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The GPU package moves per-atom data (coordinates, forces)
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back-and-forth between the CPU and GPU every timestep. The USER-CUDA
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package only does this on timesteps when a CPU calculation is required
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(e.g. to invoke a fix or compute that is non-GPU-ized). Hence, if you
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can formulate your input script to only use GPU-ized fixes and
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computes, and avoid doing I/O too often (thermo output, dump file
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snapshots, restart files), then the data transfer cost of the
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USER-CUDA package can be very low, causing it to run faster than the
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back-and-forth between the CPU and GPU every timestep. The
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KOKKOS/CUDA package only does this on timesteps when a CPU calculation
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is required (e.g. to invoke a fix or compute that is non-GPU-ized).
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Hence, if you can formulate your input script to only use GPU-ized
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fixes and computes, and avoid doing I/O too often (thermo output, dump
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file snapshots, restart files), then the data transfer cost of the
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KOKKOS/CUDA package can be very low, causing it to run faster than the
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GPU package. :l
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The GPU package is often faster than the USER-CUDA package, if the
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The GPU package is often faster than the KOKKOS/CUDA package, if the
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number of atoms per GPU is smaller. The crossover point, in terms of
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atoms/GPU at which the USER-CUDA package becomes faster depends
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atoms/GPU at which the KOKKOS/CUDA package becomes faster depends
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strongly on the pair style. For example, for a simple Lennard Jones
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system the crossover (in single precision) is often about 50K-100K
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atoms per GPU. When performing double precision calculations the
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crossover point can be significantly smaller. :l
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Both packages compute bonded interactions (bonds, angles, etc) on the
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CPU. This means a model with bonds will force the USER-CUDA package
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to transfer per-atom data back-and-forth between the CPU and GPU every
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timestep. If the GPU package is running with several MPI processes
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CPU. If the GPU package is running with several MPI processes
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assigned to one GPU, the cost of computing the bonded interactions is
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spread across more CPUs and hence the GPU package can run faster. :l
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@ -382,34 +373,7 @@ full 16 lanes to each of the PCIe 2.0 16x slots. :l,ule
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[Differences between the two packages:]
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The GPU package accelerates only pair force, neighbor list, and PPPM
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calculations. The USER-CUDA package currently supports a wider range
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of pair styles and can also accelerate many fix styles and some
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compute styles, as well as neighbor list and PPPM calculations. :ulb,l
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The USER-CUDA package does not support acceleration for minimization. :l
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The USER-CUDA package does not support hybrid pair styles. :l
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The USER-CUDA package can order atoms in the neighbor list differently
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from run to run resulting in a different order for force accumulation. :l
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The USER-CUDA package has a limit on the number of atom types that can be
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used in a simulation. :l
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calculations. :ulb,l
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The GPU package requires neighbor lists to be built on the CPU when using
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exclusion lists or a triclinic simulation box. :l
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The GPU package uses more GPU memory than the USER-CUDA package. This
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is generally not a problem since typical runs are computation-limited
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rather than memory-limited. :l,ule
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[Examples:]
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The LAMMPS distribution has two directories with sample input scripts
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for the GPU and USER-CUDA packages.
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lammps/examples/gpu = GPU package files
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lammps/examples/USER/cuda = USER-CUDA package files :ul
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These contain input scripts for identical systems, so they can be used
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to benchmark the performance of both packages on your system.
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exclusion lists or a triclinic simulation box. :l,ule
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|
|
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@ -482,14 +482,14 @@ See the "fix"_fix.html command for one-line descriptions of each style
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or click on the style itself for a full description. Some of the
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styles have accelerated versions, which can be used if LAMMPS is built
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with the "appropriate accelerated package"_Section_accelerate.html.
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This is indicated by additional letters in parenthesis: c = USER-CUDA,
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g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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This is indicated by additional letters in parenthesis: g = GPU, i =
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USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"adapt"_fix_adapt.html,
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"addforce (c)"_fix_addforce.html,
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"addforce"_fix_addforce.html,
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"append/atoms"_fix_append_atoms.html,
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"atom/swap"_fix_atom_swap.html,
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"aveforce (c)"_fix_aveforce.html,
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"aveforce"_fix_aveforce.html,
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"ave/atom"_fix_ave_atom.html,
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"ave/chunk"_fix_ave_chunk.html,
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"ave/correlate"_fix_ave_correlate.html,
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@ -507,13 +507,13 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"dt/reset"_fix_dt_reset.html,
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"efield"_fix_efield.html,
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"ehex"_fix_ehex.html,
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"enforce2d (c)"_fix_enforce2d.html,
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"enforce2d"_fix_enforce2d.html,
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"evaporate"_fix_evaporate.html,
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"external"_fix_external.html,
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"freeze (c)"_fix_freeze.html,
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"freeze"_fix_freeze.html,
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"gcmc"_fix_gcmc.html,
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"gld"_fix_gld.html,
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"gravity (co)"_fix_gravity.html,
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"gravity (o)"_fix_gravity.html,
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"heat"_fix_heat.html,
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"indent"_fix_indent.html,
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"langevin (k)"_fix_langevin.html,
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@ -527,11 +527,11 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"nph/asphere (o)"_fix_nph_asphere.html,
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"nph/body"_fix_nph_body.html,
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"nph/sphere (o)"_fix_nph_sphere.html,
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"npt (ckio)"_fix_nh.html,
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"npt (kio)"_fix_nh.html,
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"npt/asphere (o)"_fix_npt_asphere.html,
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"npt/body"_fix_npt_body.html,
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"npt/sphere (o)"_fix_npt_sphere.html,
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"nve (ckio)"_fix_nve.html,
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"nve (kio)"_fix_nve.html,
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"nve/asphere (i)"_fix_nve_asphere.html,
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"nve/asphere/noforce"_fix_nve_asphere_noforce.html,
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"nve/body"_fix_nve_body.html,
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@ -540,7 +540,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"nve/noforce"_fix_nve_noforce.html,
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"nve/sphere (o)"_fix_nve_sphere.html,
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"nve/tri"_fix_nve_tri.html,
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"nvt (ciko)"_fix_nh.html,
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"nvt (iko)"_fix_nh.html,
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"nvt/asphere (o)"_fix_nvt_asphere.html,
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"nvt/body"_fix_nvt_body.html,
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"nvt/sllod (io)"_fix_nvt_sllod.html,
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@ -573,18 +573,18 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"rigid/small/npt"_fix_rigid.html,
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"rigid/small/nve"_fix_rigid.html,
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"rigid/small/nvt"_fix_rigid.html,
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"setforce (ck)"_fix_setforce.html,
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"shake (c)"_fix_shake.html,
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"setforce (k)"_fix_setforce.html,
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"shake"_fix_shake.html,
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"spring"_fix_spring.html,
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"spring/rg"_fix_spring_rg.html,
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"spring/self"_fix_spring_self.html,
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"srd"_fix_srd.html,
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"store/force"_fix_store_force.html,
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"store/state"_fix_store_state.html,
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"temp/berendsen (c)"_fix_temp_berendsen.html,
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"temp/berendsen"_fix_temp_berendsen.html,
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"temp/csld"_fix_temp_csvr.html,
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"temp/csvr"_fix_temp_csvr.html,
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"temp/rescale (c)"_fix_temp_rescale.html,
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"temp/rescale"_fix_temp_rescale.html,
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"tfmc"_fix_tfmc.html,
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"thermal/conductivity"_fix_thermal_conductivity.html,
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"tmd"_fix_tmd.html,
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@ -592,7 +592,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"tune/kspace"_fix_tune_kspace.html,
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"vector"_fix_vector.html,
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"viscosity"_fix_viscosity.html,
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"viscous (c)"_fix_viscous.html,
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"viscous"_fix_viscous.html,
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"wall/colloid"_fix_wall.html,
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"wall/gran"_fix_wall_gran.html,
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"wall/harmonic"_fix_wall.html,
|
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|
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@ -670,7 +670,7 @@ each style or click on the style itself for a full description. Some
|
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of the styles have accelerated versions, which can be used if LAMMPS
|
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is built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html. This is indicated by additional
|
||||
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
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letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
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KOKKOS, o = USER-OMP, t = OPT.
|
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|
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"angle"_compute_angle.html,
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|
|
@ -716,10 +716,10 @@ KOKKOS, o = USER-OMP, t = OPT.
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"orientorder/atom"_compute_orientorder_atom.html,
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"pair"_compute_pair.html,
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"pair/local"_compute_pair_local.html,
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"pe (c)"_compute_pe.html,
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"pe"_compute_pe.html,
|
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"pe/atom"_compute_pe_atom.html,
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"plasticity/atom"_compute_plasticity_atom.html,
|
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"pressure (c)"_compute_pressure.html,
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"pressure"_compute_pressure.html,
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"property/atom"_compute_property_atom.html,
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"property/local"_compute_property_local.html,
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"property/chunk"_compute_property_chunk.html,
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|
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@ -731,13 +731,13 @@ KOKKOS, o = USER-OMP, t = OPT.
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"snad/atom"_compute_sna_atom.html,
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"snav/atom"_compute_sna_atom.html,
|
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"stress/atom"_compute_stress_atom.html,
|
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"temp (ck)"_compute_temp.html,
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"temp (k)"_compute_temp.html,
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"temp/asphere"_compute_temp_asphere.html,
|
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"temp/body"_compute_temp_body.html,
|
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"temp/chunk"_compute_temp_chunk.html,
|
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"temp/com"_compute_temp_com.html,
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"temp/deform"_compute_temp_deform.html,
|
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"temp/partial (c)"_compute_temp_partial.html,
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"temp/partial"_compute_temp_partial.html,
|
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"temp/profile"_compute_temp_profile.html,
|
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"temp/ramp"_compute_temp_ramp.html,
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"temp/region"_compute_temp_region.html,
|
||||
|
|
@ -804,7 +804,7 @@ potentials. Click on the style itself for a full description. Many
|
|||
of the styles have accelerated versions, which can be used if LAMMPS
|
||||
is built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html. This is indicated by additional
|
||||
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
||||
letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
||||
KOKKOS, o = USER-OMP, t = OPT.
|
||||
|
||||
"none"_pair_none.html,
|
||||
|
|
@ -818,15 +818,15 @@ KOKKOS, o = USER-OMP, t = OPT.
|
|||
"body"_pair_body.html,
|
||||
"bop"_pair_bop.html,
|
||||
"born (go)"_pair_born.html,
|
||||
"born/coul/long (cgo)"_pair_born.html,
|
||||
"born/coul/long (go)"_pair_born.html,
|
||||
"born/coul/long/cs"_pair_born.html,
|
||||
"born/coul/msm (o)"_pair_born.html,
|
||||
"born/coul/wolf (go)"_pair_born.html,
|
||||
"brownian (o)"_pair_brownian.html,
|
||||
"brownian/poly (o)"_pair_brownian.html,
|
||||
"buck (cgkio)"_pair_buck.html,
|
||||
"buck/coul/cut (cgkio)"_pair_buck.html,
|
||||
"buck/coul/long (cgkio)"_pair_buck.html,
|
||||
"buck (gkio)"_pair_buck.html,
|
||||
"buck/coul/cut (gkio)"_pair_buck.html,
|
||||
"buck/coul/long (gkio)"_pair_buck.html,
|
||||
"buck/coul/long/cs"_pair_buck.html,
|
||||
"buck/coul/msm (o)"_pair_buck.html,
|
||||
"buck/long/coul/long (o)"_pair_buck_long.html,
|
||||
|
|
@ -844,55 +844,55 @@ KOKKOS, o = USER-OMP, t = OPT.
|
|||
"dpd (o)"_pair_dpd.html,
|
||||
"dpd/tstat (o)"_pair_dpd.html,
|
||||
"dsmc"_pair_dsmc.html,
|
||||
"eam (cgkot)"_pair_eam.html,
|
||||
"eam/alloy (cgkot)"_pair_eam.html,
|
||||
"eam/fs (cgkot)"_pair_eam.html,
|
||||
"eam (gkot)"_pair_eam.html,
|
||||
"eam/alloy (gkot)"_pair_eam.html,
|
||||
"eam/fs (gkot)"_pair_eam.html,
|
||||
"eim (o)"_pair_eim.html,
|
||||
"gauss (go)"_pair_gauss.html,
|
||||
"gayberne (gio)"_pair_gayberne.html,
|
||||
"gran/hertz/history (o)"_pair_gran.html,
|
||||
"gran/hooke (co)"_pair_gran.html,
|
||||
"gran/hooke (o)"_pair_gran.html,
|
||||
"gran/hooke/history (o)"_pair_gran.html,
|
||||
"hbond/dreiding/lj (o)"_pair_hbond_dreiding.html,
|
||||
"hbond/dreiding/morse (o)"_pair_hbond_dreiding.html,
|
||||
"kim"_pair_kim.html,
|
||||
"lcbop"_pair_lcbop.html,
|
||||
"line/lj"_pair_line_lj.html,
|
||||
"lj/charmm/coul/charmm (cko)"_pair_charmm.html,
|
||||
"lj/charmm/coul/charmm/implicit (cko)"_pair_charmm.html,
|
||||
"lj/charmm/coul/long (cgiko)"_pair_charmm.html,
|
||||
"lj/charmm/coul/charmm (ko)"_pair_charmm.html,
|
||||
"lj/charmm/coul/charmm/implicit (ko)"_pair_charmm.html,
|
||||
"lj/charmm/coul/long (giko)"_pair_charmm.html,
|
||||
"lj/charmm/coul/msm"_pair_charmm.html,
|
||||
"lj/class2 (cgko)"_pair_class2.html,
|
||||
"lj/class2/coul/cut (cko)"_pair_class2.html,
|
||||
"lj/class2/coul/long (cgko)"_pair_class2.html,
|
||||
"lj/class2 (gko)"_pair_class2.html,
|
||||
"lj/class2/coul/cut (ko)"_pair_class2.html,
|
||||
"lj/class2/coul/long (gko)"_pair_class2.html,
|
||||
"lj/cubic (go)"_pair_lj_cubic.html,
|
||||
"lj/cut (cgikot)"_pair_lj.html,
|
||||
"lj/cut/coul/cut (cgko)"_pair_lj.html,
|
||||
"lj/cut/coul/debye (cgko)"_pair_lj.html,
|
||||
"lj/cut (gikot)"_pair_lj.html,
|
||||
"lj/cut/coul/cut (gko)"_pair_lj.html,
|
||||
"lj/cut/coul/debye (gko)"_pair_lj.html,
|
||||
"lj/cut/coul/dsf (gko)"_pair_lj.html,
|
||||
"lj/cut/coul/long (cgikot)"_pair_lj.html,
|
||||
"lj/cut/coul/long (gikot)"_pair_lj.html,
|
||||
"lj/cut/coul/long/cs"_pair_lj.html,
|
||||
"lj/cut/coul/msm (go)"_pair_lj.html,
|
||||
"lj/cut/dipole/cut (go)"_pair_dipole.html,
|
||||
"lj/cut/dipole/long"_pair_dipole.html,
|
||||
"lj/cut/tip4p/cut (o)"_pair_lj.html,
|
||||
"lj/cut/tip4p/long (ot)"_pair_lj.html,
|
||||
"lj/expand (cgko)"_pair_lj_expand.html,
|
||||
"lj/gromacs (cgko)"_pair_gromacs.html,
|
||||
"lj/gromacs/coul/gromacs (cko)"_pair_gromacs.html,
|
||||
"lj/expand (gko)"_pair_lj_expand.html,
|
||||
"lj/gromacs (gko)"_pair_gromacs.html,
|
||||
"lj/gromacs/coul/gromacs (ko)"_pair_gromacs.html,
|
||||
"lj/long/coul/long (o)"_pair_lj_long.html,
|
||||
"lj/long/dipole/long"_pair_dipole.html,
|
||||
"lj/long/tip4p/long"_pair_lj_long.html,
|
||||
"lj/smooth (co)"_pair_lj_smooth.html,
|
||||
"lj/smooth (o)"_pair_lj_smooth.html,
|
||||
"lj/smooth/linear (o)"_pair_lj_smooth_linear.html,
|
||||
"lj96/cut (cgo)"_pair_lj96.html,
|
||||
"lj96/cut (go)"_pair_lj96.html,
|
||||
"lubricate (o)"_pair_lubricate.html,
|
||||
"lubricate/poly (o)"_pair_lubricate.html,
|
||||
"lubricateU"_pair_lubricateU.html,
|
||||
"lubricateU/poly"_pair_lubricateU.html,
|
||||
"meam (o)"_pair_meam.html,
|
||||
"mie/cut (o)"_pair_mie.html,
|
||||
"morse (cgot)"_pair_morse.html,
|
||||
"morse (got)"_pair_morse.html,
|
||||
"nb3b/harmonic (o)"_pair_nb3b_harmonic.html,
|
||||
"nm/cut (o)"_pair_nm.html,
|
||||
"nm/cut/coul/cut (o)"_pair_nm.html,
|
||||
|
|
@ -907,9 +907,9 @@ KOKKOS, o = USER-OMP, t = OPT.
|
|||
"resquared (go)"_pair_resquared.html,
|
||||
"snap"_pair_snap.html,
|
||||
"soft (go)"_pair_soft.html,
|
||||
"sw (cgkio)"_pair_sw.html,
|
||||
"sw (gkio)"_pair_sw.html,
|
||||
"table (gko)"_pair_table.html,
|
||||
"tersoff (cgkio)"_pair_tersoff.html,
|
||||
"tersoff (gkio)"_pair_tersoff.html,
|
||||
"tersoff/mod (gko)"_pair_tersoff_mod.html,
|
||||
"tersoff/zbl (gko)"_pair_tersoff_zbl.html,
|
||||
"tip4p/cut (o)"_pair_coul.html,
|
||||
|
|
@ -982,7 +982,7 @@ potentials. Click on the style itself for a full description. Some
|
|||
of the styles have accelerated versions, which can be used if LAMMPS
|
||||
is built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html. This is indicated by additional
|
||||
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
||||
letters in parenthesis: g = GPU, i = USER-INTEL, k =
|
||||
KOKKOS, o = USER-OMP, t = OPT.
|
||||
|
||||
"none"_bond_none.html,
|
||||
|
|
@ -1013,8 +1013,8 @@ angle potentials. Click on the style itself for a full description.
|
|||
Some of the styles have accelerated versions, which can be used if
|
||||
LAMMPS is built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html. This is indicated by additional
|
||||
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
||||
KOKKOS, o = USER-OMP, t = OPT.
|
||||
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
||||
USER-OMP, t = OPT.
|
||||
|
||||
"none"_angle_none.html,
|
||||
"zero"_angle_zero.html,
|
||||
|
|
@ -1049,8 +1049,8 @@ of dihedral potentials. Click on the style itself for a full
|
|||
description. Some of the styles have accelerated versions, which can
|
||||
be used if LAMMPS is built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html. This is indicated by additional
|
||||
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
||||
KOKKOS, o = USER-OMP, t = OPT.
|
||||
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
||||
USER-OMP, t = OPT.
|
||||
|
||||
"none"_dihedral_none.html,
|
||||
"zero"_dihedral_zero.html,
|
||||
|
|
@ -1081,8 +1081,8 @@ of improper potentials. Click on the style itself for a full
|
|||
description. Some of the styles have accelerated versions, which can
|
||||
be used if LAMMPS is built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html. This is indicated by additional
|
||||
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
||||
KOKKOS, o = USER-OMP, t = OPT.
|
||||
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
||||
USER-OMP, t = OPT.
|
||||
|
||||
"none"_improper_none.html,
|
||||
"zero"_improper_zero.html,
|
||||
|
|
@ -1110,14 +1110,14 @@ Kspace solvers. Click on the style itself for a full description.
|
|||
Some of the styles have accelerated versions, which can be used if
|
||||
LAMMPS is built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html. This is indicated by additional
|
||||
letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
|
||||
KOKKOS, o = USER-OMP, t = OPT.
|
||||
letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o =
|
||||
USER-OMP, t = OPT.
|
||||
|
||||
"ewald (o)"_kspace_style.html,
|
||||
"ewald/disp"_kspace_style.html,
|
||||
"msm (o)"_kspace_style.html,
|
||||
"msm/cg (o)"_kspace_style.html,
|
||||
"pppm (cgo)"_kspace_style.html,
|
||||
"pppm (go)"_kspace_style.html,
|
||||
"pppm/cg (o)"_kspace_style.html,
|
||||
"pppm/disp"_kspace_style.html,
|
||||
"pppm/disp/tip4p"_kspace_style.html,
|
||||
|
|
|
|||
|
|
@ -57,7 +57,6 @@ colloid: big colloid particles in a small particle solvent, 2d system
|
|||
comb: models using the COMB potential
|
||||
coreshell: core/shell model using CORESHELL package
|
||||
crack: crack propagation in a 2d solid
|
||||
cuda: use of the USER-CUDA package for GPU acceleration
|
||||
deposit: deposit atoms and molecules on a surface
|
||||
dipole: point dipolar particles, 2d system
|
||||
dreiding: methanol via Dreiding FF
|
||||
|
|
|
|||
|
|
@ -337,8 +337,8 @@ Contents: Dozens of pair styles and a version of the PPPM long-range
|
|||
Coulombic solver for NVIDIA GPUs. All of them have a "gpu" in their
|
||||
style name. "Section accelerate gpu"_accelerate_gpu.html gives
|
||||
details of what hardware and Cuda software is required on your system,
|
||||
and how to build and use this package. See the KOKKOS and USER-CUDA
|
||||
packages, which also have GPU-enabled styles.
|
||||
and how to build and use this package. See the KOKKOS package, which
|
||||
also has GPU-enabled styles.
|
||||
|
||||
Building LAMMPS with the GPU package requires first building the GPU
|
||||
library itself, which is a set of C and Cuda files in lib/gpu.
|
||||
|
|
@ -455,9 +455,8 @@ multicore CPUs (via OpenMP), NVIDIA GPUs, or the Intel Xeon Phi (in
|
|||
native mode). All of them have a "kk" in their style name. "Section
|
||||
accelerate kokkos"_accelerate_kokkos.html gives details of what
|
||||
hardware and software is required on your system, and how to build and
|
||||
use this package. See the GPU, OPT, USER-CUDA, USER-INTEL, USER-OMP
|
||||
packages, which also provide optimizations for the same range of
|
||||
hardware.
|
||||
use this package. See the GPU, OPT, USER-INTEL, USER-OMP packages,
|
||||
which also provide optimizations for the same range of hardware.
|
||||
|
||||
Building with the KOKKOS package requires choosing which of 3 hardware
|
||||
options you are optimizing for: CPU acceleration via OpenMP, GPU
|
||||
|
|
@ -1144,7 +1143,6 @@ Package, Description, Author(s), Doc page, Example, Pic/movie, Library
|
|||
"USER-AWPMD"_#USER-AWPMD, wave-packet MD, Ilya Valuev (JIHT), "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, -, lib/awpmd
|
||||
"USER-CG-CMM"_#USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style lj/sdk"_pair_sdk.html, USER/cg-cmm, "cg"_cg, -
|
||||
"USER-COLVARS"_#USER-COLVARS, collective variables, Fiorin & Henin & Kohlmeyer (2), "fix colvars"_fix_colvars.html, USER/colvars, "colvars"_colvars, lib/colvars
|
||||
"USER-CUDA"_#USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "Section accelerate"_accelerate_cuda.html, USER/cuda, -, lib/cuda
|
||||
"USER-DIFFRACTION"_#USER-DIFFRACTION, virutal x-ray and electron diffraction, Shawn Coleman (ARL),"compute xrd"_compute_xrd.html, USER/diffraction, -, -
|
||||
"USER-DPD"_#USER-DPD, dissipative particle dynamics (DPD), Larentzos & Mattox & Brennan (5), src/USER-DPD/README, USER/dpd, -, -
|
||||
"USER-DRUDE"_#USER-DRUDE, Drude oscillators, Dequidt & Devemy & Padua (3), "tutorial"_tutorial_drude.html, USER/drude, -, -
|
||||
|
|
@ -1207,8 +1205,7 @@ documentation provided within the package.
|
|||
|
||||
The "Example" column is a sub-directory in the examples directory of
|
||||
the distribution which has an input script that uses the package.
|
||||
E.g. "peptide" refers to the examples/peptide directory. USER/cuda
|
||||
refers to the examples/USER/cuda directory.
|
||||
E.g. "peptide" refers to the examples/peptide directory.
|
||||
|
||||
The "Library" column lists an external library which must be built
|
||||
first and which LAMMPS links to when it is built. If it is listed as
|
||||
|
|
@ -1310,32 +1307,6 @@ have questions.
|
|||
|
||||
:line
|
||||
|
||||
USER-CUDA package :link(USER-CUDA),h5
|
||||
|
||||
This package provides acceleration of various LAMMPS pair styles, fix
|
||||
styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
|
||||
GPUs.
|
||||
|
||||
See this section of the manual to get started:
|
||||
|
||||
"Section_accelerate"_Section_accelerate.html#acc_7
|
||||
|
||||
There are example scripts for using this package in
|
||||
examples/USER/cuda.
|
||||
|
||||
This package uses an external library in lib/cuda which must be
|
||||
compiled before making LAMMPS. See the lib/cuda/README file and the
|
||||
LAMMPS manual for information on building LAMMPS with external
|
||||
libraries.
|
||||
|
||||
The person who created this package is Christian Trott at the
|
||||
University of Technology Ilmenau, Germany (christian.trott at
|
||||
tu-ilmenau.de). Contact him directly if you have questions.
|
||||
|
||||
Examples: examples/accelerate, bench/FERMI, bench/KEPLER
|
||||
|
||||
:line
|
||||
|
||||
USER-DIFFRACTION package :link(USER-DIFFRACTION),h5
|
||||
|
||||
Contents: This packages implements two computes and a fix for
|
||||
|
|
|
|||
|
|
@ -325,10 +325,9 @@ long time (more than 2 billion atoms, more than 2 billion timesteps).
|
|||
See the "Additional build tips"_#start_2_4 section below for more
|
||||
details on these settings.
|
||||
|
||||
Note that two packages, USER-ATC and USER-CUDA are not currently
|
||||
compatible with -DLAMMPS_BIGBIG. Also the GPU package requires the
|
||||
lib/gpu library to be compiled with the same setting, or the link will
|
||||
fail.
|
||||
Note that the USER-ATC package is not currently compatible with
|
||||
-DLAMMPS_BIGBIG. Also the GPU package requires the lib/gpu library to
|
||||
be compiled with the same setting, or the link will fail.
|
||||
|
||||
The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
|
||||
MPI version does not recognize "long long" data types. In this case a
|
||||
|
|
@ -1264,7 +1263,6 @@ At run time, LAMMPS recognizes several optional command-line switches
|
|||
which may be used in any order. Either the full word or a one-or-two
|
||||
letter abbreviation can be used:
|
||||
|
||||
-c or -cuda
|
||||
-e or -echo
|
||||
-h or -help
|
||||
-i or -in
|
||||
|
|
@ -1288,16 +1286,6 @@ mpirun -np 16 lmp_ibm -var f tmp.out -log my.log -screen none -in in.alloy :pre
|
|||
|
||||
Here are the details on the options:
|
||||
|
||||
-cuda on/off :pre
|
||||
|
||||
Explicitly enable or disable CUDA support, as provided by the
|
||||
USER-CUDA package. Even if LAMMPS is built with this package, as
|
||||
described above in "Section 2.3"_#start_3, this switch must be set to
|
||||
enable running with the CUDA-enabled styles the package provides. If
|
||||
the switch is not set (the default), LAMMPS will operate as if the
|
||||
USER-CUDA package were not installed; i.e. you can run standard LAMMPS
|
||||
or with the GPU package, for testing or benchmarking purposes.
|
||||
|
||||
-echo style :pre
|
||||
|
||||
Set the style of command echoing. The style can be {none} or {screen}
|
||||
|
|
@ -1336,8 +1324,7 @@ above in "Section 2.3"_#start_3, this switch must be set to enable
|
|||
running with the KOKKOS-enabled styles the package provides. If the
|
||||
switch is not set (the default), LAMMPS will operate as if the KOKKOS
|
||||
package were not installed; i.e. you can run standard LAMMPS or with
|
||||
the GPU or USER-CUDA or USER-OMP packages, for testing or benchmarking
|
||||
purposes.
|
||||
the GPU or USER-OMP packages, for testing or benchmarking purposes.
|
||||
|
||||
Additional optional keyword/value pairs can be specified which
|
||||
determine how Kokkos will use the underlying hardware on your
|
||||
|
|
@ -1610,34 +1597,34 @@ partition screen files file.N.
|
|||
-suffix style args :pre
|
||||
|
||||
Use variants of various styles if they exist. The specified style can
|
||||
be {cuda}, {gpu}, {intel}, {kk}, {omp}, {opt}, or {hybrid}. 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. The
|
||||
hybrid style is the only style that accepts arguments. It allows for two
|
||||
packages to be specified. The first package specified is the default and
|
||||
will be used if it is available. If no style is available for the first
|
||||
package, the style for the second package will be used if available. For
|
||||
example, "-suffix hybrid intel omp" will use styles from the USER-INTEL
|
||||
package if they are installed and available, but styles for the USER-OMP
|
||||
package otherwise.
|
||||
be {cuda}, {gpu}, {intel}, {kk}, {omp}, {opt}, or {hybrid}. These
|
||||
refer to optional packages that LAMMPS can be built with, as described
|
||||
above in "Section 2.3"_#start_3. The "gpu" style corresponds 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. The hybrid style is the only
|
||||
style that accepts arguments. It allows for two packages to be
|
||||
specified. The first package specified is the default and will be used
|
||||
if it is available. If no style is available for the first package,
|
||||
the style for the second package will be used if available. For
|
||||
example, "-suffix hybrid intel omp" will use styles from the
|
||||
USER-INTEL package if they are installed and available, but styles for
|
||||
the USER-OMP package otherwise.
|
||||
|
||||
Along with the "-package" command-line switch, this is a convenient
|
||||
mechanism for invoking accelerator packages and their options without
|
||||
having to edit an input script.
|
||||
|
||||
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/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A
|
||||
variant style can be specified explicitly in your input script,
|
||||
e.g. pair_style lj/cut/gpu. If the -suffix switch is used 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.
|
||||
lj/cut"_pair_lj.html variant, with style names lj/cut/gpu,
|
||||
lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A variant style
|
||||
can be specified explicitly in your input script, e.g. pair_style
|
||||
lj/cut/gpu. If the -suffix switch is used 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 1" were used at
|
||||
|
|
|
|||
|
|
@ -1,223 +0,0 @@
|
|||
"Previous Section"_Section_packages.html - "LAMMPS WWW Site"_lws -
|
||||
"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||
|
||||
:link(lws,http://lammps.sandia.gov)
|
||||
:link(ld,Manual.html)
|
||||
:link(lc,Section_commands.html#comm)
|
||||
|
||||
:line
|
||||
|
||||
"Return to Section accelerate overview"_Section_accelerate.html
|
||||
|
||||
5.3.1 USER-CUDA package :h4
|
||||
|
||||
The USER-CUDA package was developed by Christian Trott (Sandia) while
|
||||
at U Technology Ilmenau in Germany. It provides NVIDIA GPU versions
|
||||
of many pair styles, many fixes, a few computes, and for long-range
|
||||
Coulombics via the PPPM command. It has the following general
|
||||
features:
|
||||
|
||||
The package is designed to allow an entire LAMMPS calculation, for
|
||||
many timesteps, to run entirely on the GPU (except for inter-processor
|
||||
MPI communication), so that atom-based data (e.g. coordinates, forces)
|
||||
do not have to move back-and-forth between the CPU and GPU. :ulb,l
|
||||
|
||||
The speed-up advantage of this approach is typically better when the
|
||||
number of atoms per GPU is large :l
|
||||
|
||||
Data will stay on the GPU until a timestep where a non-USER-CUDA fix
|
||||
or compute is invoked. Whenever a non-GPU operation occurs (fix,
|
||||
compute, output), data automatically moves back to the CPU as needed.
|
||||
This may incur a performance penalty, but should otherwise work
|
||||
transparently. :l
|
||||
|
||||
Neighbor lists are constructed on the GPU. :l
|
||||
|
||||
The package only supports use of a single MPI task, running on a
|
||||
single CPU (core), assigned to each GPU. :l,ule
|
||||
|
||||
Here is a quick overview of how to use the USER-CUDA package:
|
||||
|
||||
build the library in lib/cuda for your GPU hardware with desired precision
|
||||
include the USER-CUDA package and build LAMMPS
|
||||
use the mpirun command to specify 1 MPI task per GPU (on each node)
|
||||
enable the USER-CUDA package via the "-c on" command-line switch
|
||||
specify the # of GPUs per node
|
||||
use USER-CUDA styles in your input script :ul
|
||||
|
||||
The latter two steps can be done using the "-pk cuda" and "-sf cuda"
|
||||
"command-line switches"_Section_start.html#start_7 respectively. Or
|
||||
the effect of the "-pk" or "-sf" switches can be duplicated by adding
|
||||
the "package cuda"_package.html or "suffix cuda"_suffix.html commands
|
||||
respectively to your input script.
|
||||
|
||||
[Required hardware/software:]
|
||||
|
||||
To use this package, you need to have one or more NVIDIA GPUs and
|
||||
install the NVIDIA Cuda software on your system:
|
||||
|
||||
Your NVIDIA GPU needs to support Compute Capability 1.3. This list may
|
||||
help you to find out the Compute Capability of your card:
|
||||
|
||||
http://en.wikipedia.org/wiki/Comparison_of_Nvidia_graphics_processing_units
|
||||
|
||||
Install the Nvidia Cuda Toolkit (version 3.2 or higher) and the
|
||||
corresponding GPU drivers. The Nvidia Cuda SDK is not required, but
|
||||
we recommend it also be installed. You can then make sure its sample
|
||||
projects can be compiled without problems.
|
||||
|
||||
[Building LAMMPS with the USER-CUDA package:]
|
||||
|
||||
This requires two steps (a,b): build the USER-CUDA library, then build
|
||||
LAMMPS with the USER-CUDA package.
|
||||
|
||||
You can do both these steps in one line, using the src/Make.py script,
|
||||
described in "Section 2.4"_Section_start.html#start_4 of the manual.
|
||||
Type "Make.py -h" for help. If run from the src directory, this
|
||||
command will create src/lmp_cuda using src/MAKE/Makefile.mpi as the
|
||||
starting Makefile.machine:
|
||||
|
||||
Make.py -p cuda -cuda mode=single arch=20 -o cuda -a lib-cuda file mpi :pre
|
||||
|
||||
Or you can follow these two (a,b) steps:
|
||||
|
||||
(a) Build the USER-CUDA library
|
||||
|
||||
The USER-CUDA library is in lammps/lib/cuda. If your {CUDA} toolkit
|
||||
is not installed in the default system directoy {/usr/local/cuda} edit
|
||||
the file {lib/cuda/Makefile.common} accordingly.
|
||||
|
||||
To build the library with the settings in lib/cuda/Makefile.default,
|
||||
simply type:
|
||||
|
||||
make :pre
|
||||
|
||||
To set options when the library is built, type "make OPTIONS", where
|
||||
{OPTIONS} are one or more of the following. The settings will be
|
||||
written to the {lib/cuda/Makefile.defaults} before the build.
|
||||
|
||||
{precision=N} to set the precision level
|
||||
N = 1 for single precision (default)
|
||||
N = 2 for double precision
|
||||
N = 3 for positions in double precision
|
||||
N = 4 for positions and velocities in double precision
|
||||
{arch=M} to set GPU compute capability
|
||||
M = 35 for Kepler GPUs
|
||||
M = 20 for CC2.0 (GF100/110, e.g. C2050,GTX580,GTX470) (default)
|
||||
M = 21 for CC2.1 (GF104/114, e.g. GTX560, GTX460, GTX450)
|
||||
M = 13 for CC1.3 (GF200, e.g. C1060, GTX285)
|
||||
{prec_timer=0/1} to use hi-precision timers
|
||||
0 = do not use them (default)
|
||||
1 = use them
|
||||
this is usually only useful for Mac machines
|
||||
{dbg=0/1} to activate debug mode
|
||||
0 = no debug mode (default)
|
||||
1 = yes debug mode
|
||||
this is only useful for developers
|
||||
{cufft=1} for use of the CUDA FFT library
|
||||
0 = no CUFFT support (default)
|
||||
in the future other CUDA-enabled FFT libraries might be supported :pre
|
||||
|
||||
If the build is successful, it will produce the files liblammpscuda.a and
|
||||
Makefile.lammps.
|
||||
|
||||
Note that if you change any of the options (like precision), you need
|
||||
to re-build the entire library. Do a "make clean" first, followed by
|
||||
"make".
|
||||
|
||||
(b) Build LAMMPS with the USER-CUDA package
|
||||
|
||||
cd lammps/src
|
||||
make yes-user-cuda
|
||||
make machine :pre
|
||||
|
||||
No additional compile/link flags are needed in Makefile.machine.
|
||||
|
||||
Note that if you change the USER-CUDA library precision (discussed
|
||||
above) and rebuild the USER-CUDA library, then you also need to
|
||||
re-install the USER-CUDA package and re-build LAMMPS, so that all
|
||||
affected files are re-compiled and linked to the new USER-CUDA
|
||||
library.
|
||||
|
||||
[Run with the USER-CUDA package from the command line:]
|
||||
|
||||
The mpirun or mpiexec command sets the total number of MPI tasks used
|
||||
by LAMMPS (one or multiple per compute node) and the number of MPI
|
||||
tasks used per node. E.g. the mpirun command in MPICH does this via
|
||||
its -np and -ppn switches. Ditto for OpenMPI via -np and -npernode.
|
||||
|
||||
When using the USER-CUDA package, you must use exactly one MPI task
|
||||
per physical GPU.
|
||||
|
||||
You must use the "-c on" "command-line
|
||||
switch"_Section_start.html#start_7 to enable the USER-CUDA package.
|
||||
The "-c on" switch also issues a default "package cuda 1"_package.html
|
||||
command which sets various USER-CUDA options to default values, as
|
||||
discussed on the "package"_package.html command doc page.
|
||||
|
||||
Use the "-sf cuda" "command-line switch"_Section_start.html#start_7,
|
||||
which will automatically append "cuda" to styles that support it. Use
|
||||
the "-pk cuda Ng" "command-line switch"_Section_start.html#start_7 to
|
||||
set Ng = # of GPUs per node to a different value than the default set
|
||||
by the "-c on" switch (1 GPU) or change other "package
|
||||
cuda"_package.html options.
|
||||
|
||||
lmp_machine -c on -sf cuda -pk cuda 1 -in in.script # 1 MPI task uses 1 GPU
|
||||
mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 -in in.script # 2 MPI tasks use 2 GPUs on a single 16-core (or whatever) node
|
||||
mpirun -np 24 -ppn 2 lmp_machine -c on -sf cuda -pk cuda 2 -in in.script # ditto on 12 16-core nodes :pre
|
||||
|
||||
The syntax for the "-pk" switch is the same as same as the "package
|
||||
cuda" command. See the "package"_package.html command doc page for
|
||||
details, including the default values used for all its options if it
|
||||
is not specified.
|
||||
|
||||
Note that the default for the "package cuda"_package.html command is
|
||||
to set the Newton flag to "off" for both pairwise and bonded
|
||||
interactions. This typically gives fastest performance. If the
|
||||
"newton"_newton.html command is used in the input script, it can
|
||||
override these defaults.
|
||||
|
||||
[Or run with the USER-CUDA package by editing an input script:]
|
||||
|
||||
The discussion above for the mpirun/mpiexec command and the requirement
|
||||
of one MPI task per GPU is the same.
|
||||
|
||||
You must still use the "-c on" "command-line
|
||||
switch"_Section_start.html#start_7 to enable the USER-CUDA package.
|
||||
|
||||
Use the "suffix cuda"_suffix.html command, or you can explicitly add a
|
||||
"cuda" suffix to individual styles in your input script, e.g.
|
||||
|
||||
pair_style lj/cut/cuda 2.5 :pre
|
||||
|
||||
You only need to use the "package cuda"_package.html command if you
|
||||
wish to change any of its option defaults, including the number of
|
||||
GPUs/node (default = 1), as set by the "-c on" "command-line
|
||||
switch"_Section_start.html#start_7.
|
||||
|
||||
[Speed-ups to expect:]
|
||||
|
||||
The performance of a GPU versus a multi-core CPU is a function of your
|
||||
hardware, which pair style is used, the number of atoms/GPU, and the
|
||||
precision used on the GPU (double, single, mixed).
|
||||
|
||||
See the "Benchmark page"_http://lammps.sandia.gov/bench.html of the
|
||||
LAMMPS web site for performance of the USER-CUDA package on different
|
||||
hardware.
|
||||
|
||||
[Guidelines for best performance:]
|
||||
|
||||
The USER-CUDA package offers more speed-up relative to CPU performance
|
||||
when the number of atoms per GPU is large, e.g. on the order of tens
|
||||
or hundreds of 1000s. :ulb,l
|
||||
|
||||
As noted above, this package will continue to run a simulation
|
||||
entirely on the GPU(s) (except for inter-processor MPI communication),
|
||||
for multiple timesteps, until a CPU calculation is required, either by
|
||||
a fix or compute that is non-GPU-ized, or until output is performed
|
||||
(thermo or dump snapshot or restart file). The less often this
|
||||
occurs, the faster your simulation will run. :l,ule
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
None.
|
||||
|
|
@ -9,7 +9,7 @@
|
|||
|
||||
"Return to Section accelerate overview"_Section_accelerate.html
|
||||
|
||||
5.3.2 GPU package :h4
|
||||
5.3.1 GPU package :h4
|
||||
|
||||
The GPU package was developed by Mike Brown at ORNL and his
|
||||
collaborators, particularly Trung Nguyen (ORNL). It provides GPU
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
|
||||
"Return to Section accelerate overview"_Section_accelerate.html
|
||||
|
||||
5.3.3 USER-INTEL package :h4
|
||||
5.3.2 USER-INTEL package :h4
|
||||
|
||||
The USER-INTEL package was developed by Mike Brown at Intel
|
||||
Corporation. It provides two methods for accelerating simulations,
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
|
||||
"Return to Section accelerate overview"_Section_accelerate.html
|
||||
|
||||
5.3.4 KOKKOS package :h4
|
||||
5.3.3 KOKKOS package :h4
|
||||
|
||||
The KOKKOS package was developed primarily by Christian Trott (Sandia)
|
||||
with contributions of various styles by others, including Sikandar
|
||||
|
|
@ -118,9 +118,8 @@ multiple threads can be launched by each MPI task running on a CPU.
|
|||
|
||||
To build with Kokkos support for NVIDIA GPUs, NVIDIA Cuda software
|
||||
version 6.5 or later must be installed on your system. See the
|
||||
discussion for the "USER-CUDA"_accelerate_cuda.html and
|
||||
"GPU"_accelerate_gpu.html packages for details of how to check and do
|
||||
this.
|
||||
discussion for the "GPU"_accelerate_gpu.html package for details of
|
||||
how to check and do this.
|
||||
|
||||
NOTE: For good performance of the KOKKOS package on GPUs, you must
|
||||
have Kepler generation GPUs (or later). The Kokkos library exploits
|
||||
|
|
@ -378,8 +377,8 @@ When running on CPUs only, with multiple threads per MPI task,
|
|||
performance of a KOKKOS style is a bit slower than the USER-OMP
|
||||
package. :l
|
||||
|
||||
When running on GPUs, KOKKOS is typically faster than the USER-CUDA
|
||||
and GPU packages. :l
|
||||
When running large number of atoms per GPU, KOKKOS is typically faster
|
||||
than the GPU package. :l
|
||||
|
||||
When running on Intel Xeon Phi, KOKKOS is not as fast as
|
||||
the USER-INTEL package, which is optimized for that hardware. :l,ule
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
|
||||
"Return to Section accelerate overview"_Section_accelerate.html
|
||||
|
||||
5.3.5 USER-OMP package :h4
|
||||
5.3.4 USER-OMP package :h4
|
||||
|
||||
The USER-OMP package was developed by Axel Kohlmeyer at Temple
|
||||
University. It provides multi-threaded versions of most pair styles,
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
|
||||
"Return to Section accelerate overview"_Section_accelerate.html
|
||||
|
||||
5.3.6 OPT package :h4
|
||||
5.3.5 OPT package :h4
|
||||
|
||||
The OPT package was developed by James Fischer (High Performance
|
||||
Technologies), David Richie, and Vincent Natoli (Stone Ridge
|
||||
|
|
|
|||
|
|
@ -48,7 +48,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -56,9 +56,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -78,7 +78,7 @@ same value from the Ea formula.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -86,9 +86,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -35,7 +35,7 @@ K (energy) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -43,9 +43,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ internally.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -48,9 +48,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -48,7 +48,7 @@ geometry.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -56,9 +56,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ theta (angle) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -46,9 +46,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -50,7 +50,7 @@ A (real number) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -58,9 +58,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ internally.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -48,9 +48,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -68,7 +68,7 @@ gamma0 (degrees) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -76,9 +76,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -36,7 +36,7 @@ C2 (real) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -44,9 +44,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -35,7 +35,7 @@ n (real) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -43,9 +43,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -42,7 +42,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -50,9 +50,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -42,7 +42,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -50,9 +50,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -121,7 +121,7 @@ one that matches the specified keyword.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -129,9 +129,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -25,7 +25,7 @@ style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \
|
|||
template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
|
||||
{hybrid} args = list of one or more sub-styles, each with their args :pre
|
||||
|
||||
accelerated styles (with same args) = {angle/cuda} or {angle/kk} or {atomic/cuda} or {atomic/kk} or {bond/kk} or {charge/cuda} or {charge/kk} or {full/cuda} or {full/kk} or {molecular/kk} :l
|
||||
accelerated styles (with same args) = {angle/kk} or {atomic/kk} or {bond/kk} or {charge/kk} or {full/kk} or {molecular/kk} :l
|
||||
:ule
|
||||
|
||||
[Examples:]
|
||||
|
|
@ -33,7 +33,6 @@ accelerated styles (with same args) = {angle/cuda} or {angle/kk} or {atomic/cuda
|
|||
atom_style atomic
|
||||
atom_style bond
|
||||
atom_style full
|
||||
atom_style full/cuda
|
||||
atom_style body nparticle 2 10
|
||||
atom_style hybrid charge bond
|
||||
atom_style hybrid charge body nparticle 2 5
|
||||
|
|
@ -227,7 +226,7 @@ styles; see "this section"_Section_modify.html.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} or {kk} suffix are functionally the same as the
|
||||
Styles with a {kk} suffix are functionally the same 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
|
||||
|
|
@ -238,10 +237,9 @@ Note that other acceleration packages in LAMMPS, specifically the GPU,
|
|||
USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom
|
||||
styles.
|
||||
|
||||
The accelerated styles are part of the USER-CUDA and KOKKOS 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.
|
||||
The accelerated styles are part of the KOKKOS package. 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
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ K4 (energy/distance^4) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -48,9 +48,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -43,7 +43,7 @@ sigma (distance) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -51,9 +51,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -47,7 +47,7 @@ delta (distance) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -55,9 +55,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -39,7 +39,7 @@ r0 (distance) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -47,9 +47,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ rc (distance) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -48,9 +48,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ rc (distance) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -48,9 +48,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ r0 (distance) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -46,9 +46,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ lamda (distance) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -46,9 +46,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -73,7 +73,7 @@ delete_bonds all bond 0 remove :pre
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -81,9 +81,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -118,7 +118,7 @@ one that matches the specified keyword.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -126,9 +126,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
compute pe command :h3
|
||||
compute pe/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -60,29 +59,6 @@ See the "thermo_style" command for more details.
|
|||
|
||||
:line
|
||||
|
||||
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-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
|
||||
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "Section_accelerate"_Section_accelerate.html of the manual for
|
||||
more instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Output info:]
|
||||
|
||||
This compute calculates a global scalar (the potential energy). This
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
compute pressure command :h3
|
||||
compute pressure/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -96,7 +95,7 @@ where "thermo_temp" is the ID of a similarly defined compute of style
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -104,9 +103,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
compute temp command :h3
|
||||
compute temp/cuda command :h3
|
||||
compute temp/kk command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
|
@ -65,7 +64,7 @@ thermostatting.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -73,9 +72,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
compute temp/partial command :h3
|
||||
compute temp/partial/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -72,7 +71,7 @@ thermostatting.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -80,9 +79,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -70,7 +70,7 @@ need any 1-4 information.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -78,9 +78,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -137,7 +137,7 @@ r3 (distance) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -145,9 +145,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -49,7 +49,7 @@ A (real number) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -57,9 +57,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -40,7 +40,7 @@ dm (degrees) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -48,9 +48,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -49,7 +49,7 @@ Some force fields let {n} be positive or negative which corresponds to
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -57,9 +57,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -43,7 +43,7 @@ C (energy) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -51,9 +51,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -37,7 +37,7 @@ A5 (energy) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -37,7 +37,7 @@ An (energy) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -45,7 +45,7 @@ K4 (energy) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -53,9 +53,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ phi0 (degrees) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -46,9 +46,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -171,7 +171,7 @@ that matches the specified keyword.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -179,9 +179,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix addforce command :h3
|
||||
fix addforce/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -104,15 +103,15 @@ converge properly.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
Styles with a uffix are functionally the same 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 package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
These accelerated styles are part of the ackage. They are only
|
||||
enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix aveforce command :h3
|
||||
fix aveforce/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -64,15 +63,15 @@ to it.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
Styles with a uffix are functionally the same 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 package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
These accelerated styles are part of the ackage. They are only
|
||||
enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
|
|
|
|||
|
|
@ -542,7 +542,7 @@ command if you want to include lattice spacings in a variable formula.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -550,9 +550,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix enforce2d command :h3
|
||||
fix enforce2d/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -28,15 +27,15 @@ not move from their initial z coordinate.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
Styles with a uffix are functionally the same 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 package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
These accelerated styles are part of the ackage. They are only
|
||||
enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix freeze command :h3
|
||||
fix freeze/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -32,15 +31,15 @@ using "fix setforce"_fix_setforce.html.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
Styles with a uffix are functionally the same 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 package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
These accelerated styles are part of the ackage. They are only
|
||||
enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix gravity command :h3
|
||||
fix gravity/cuda command :h3
|
||||
fix gravity/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
|
@ -88,7 +87,7 @@ field.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -96,9 +95,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -261,7 +261,7 @@ generates an average temperature of 220 K, instead of 300 K.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -269,9 +269,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,12 +7,10 @@
|
|||
:line
|
||||
|
||||
fix nvt command :h3
|
||||
fix nvt/cuda command :h3
|
||||
fix nvt/intel command :h3
|
||||
fix nvt/kk command :h3
|
||||
fix nvt/omp command :h3
|
||||
fix npt command :h3
|
||||
fix npt/cuda command :h3
|
||||
fix npt/intel command :h3
|
||||
fix npt/kk command :h3
|
||||
fix npt/omp command :h3
|
||||
|
|
@ -481,7 +479,7 @@ the various ways to do this.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -489,9 +487,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -78,7 +78,7 @@ It also means that changing attributes of {thermo_temp} or
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -86,9 +86,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -77,7 +77,7 @@ It also means that changing attributes of {thermo_temp} or
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -85,9 +85,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -78,7 +78,7 @@ It also means that changing attributes of {thermo_temp} or
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -86,9 +86,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -137,7 +137,7 @@ It also means that changing attributes of {thermo_temp} or
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -145,9 +145,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -102,7 +102,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -110,9 +110,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -101,7 +101,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -109,9 +109,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -101,7 +101,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -109,9 +109,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix nve command :h3
|
||||
fix nve/cuda command :h3
|
||||
fix nve/intel command :h3
|
||||
fix nve/kk command :h3
|
||||
fix nve/omp command :h3
|
||||
|
|
@ -32,7 +31,7 @@ ensemble.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -40,9 +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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -42,7 +42,7 @@ This fix is not invoked during "energy minimization"_minimize.html.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -50,9 +50,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -45,7 +45,7 @@ dipole"_atom_style.html command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -53,9 +53,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -83,7 +83,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -91,9 +91,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -82,7 +82,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -90,9 +90,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -106,7 +106,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -114,9 +114,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -83,7 +83,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -91,9 +91,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -59,7 +59,7 @@ equilibration calculation is written to the specifed file.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -67,9 +67,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -632,7 +632,7 @@ rigid/nvt.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -640,9 +640,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix setforce command :h3
|
||||
fix setforce/cuda command :h3
|
||||
fix setforce/kk command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
|
@ -66,7 +65,7 @@ to it.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} or {kk} suffix are functionally the same as the
|
||||
Styles with a r {kk} suffix are functionally the same 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
|
||||
|
|
@ -74,10 +73,10 @@ accelerated styles take the same arguments and should produce the same
|
|||
results, except for round-off and precision issues.
|
||||
|
||||
The region keyword is also supported by Kokkos, but a Kokkos-enabled
|
||||
region must be used. See the region "region"_region.html command for more
|
||||
information.
|
||||
region must be used. See the region "region"_region.html command for
|
||||
more information.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA or Kokkos package. They are
|
||||
These accelerated styles are part of the r Kokkos package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix shake command :h3
|
||||
fix shake/cuda command :h3
|
||||
fix rattle command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
|
@ -146,15 +145,15 @@ info of atoms in the molecule.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
Styles with a uffix are functionally the same 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 package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
These accelerated styles are part of the ackage. They are only
|
||||
enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix temp/berendsen command :h3
|
||||
fix temp/berendsen/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -105,27 +104,6 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
"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 package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "Section_accelerate"_Section_accelerate.html of the manual for
|
||||
more instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||
|
||||
No information about this fix is written to "binary restart
|
||||
|
|
|
|||
|
|
@ -7,8 +7,6 @@
|
|||
:line
|
||||
|
||||
fix temp/rescale command :h3
|
||||
fix temp/rescale/cuda command :h3
|
||||
fix temp/rescale/limit/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -113,27 +111,6 @@ thermal degrees of freedom, and the bias is added back in.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
"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 package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "Section_accelerate"_Section_accelerate.html of the manual for
|
||||
more instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||
|
||||
No information about this fix is written to "binary restart
|
||||
|
|
|
|||
|
|
@ -7,7 +7,6 @@
|
|||
:line
|
||||
|
||||
fix viscous command :h3
|
||||
fix viscous/cuda command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -78,27 +77,6 @@ easily be used as a thermostat.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
"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 package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "Section_accelerate"_Section_accelerate.html of the manual for
|
||||
more instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||
|
||||
No information about this fix is written to "binary restart
|
||||
|
|
|
|||
|
|
@ -127,7 +127,7 @@ position = c0 + A (1 - cos(omega*delta)) :pre
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -135,9 +135,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -83,7 +83,7 @@ radians internally; hence the units of M are in energy/radian^2.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -91,9 +91,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -53,7 +53,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -61,9 +61,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -51,7 +51,7 @@ n (0,1,2,3,4,6) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -59,9 +59,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -45,7 +45,7 @@ all (integer >= 0) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -53,9 +53,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -55,7 +55,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -63,9 +63,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -57,7 +57,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -65,9 +65,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -48,7 +48,7 @@ omega0 (degrees) :ul
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -56,9 +56,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -253,7 +253,7 @@ relative RMS error.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -271,7 +271,7 @@ 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-INTEL,
|
||||
These accelerated styles are part of the 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.
|
||||
|
|
@ -285,10 +285,10 @@ Note that the long-range electrostatic solvers in LAMMPS assume conducting
|
|||
metal (tinfoil) boundary conditions for both charge and dipole
|
||||
interactions. Vacuum boundary conditions are not currently supported.
|
||||
|
||||
The {ewald/disp}, {ewald}, {pppm}, and {msm} styles support
|
||||
non-orthogonal (triclinic symmetry) simulation boxes. However, triclinic
|
||||
simulation cells may not yet be supported by suffix versions of these
|
||||
styles (such as {pppm/cuda}).
|
||||
The {ewald/disp}, {ewald}, {pppm}, and {msm} styles support
|
||||
non-orthogonal (triclinic symmetry) simulation boxes. However,
|
||||
triclinic simulation cells may not yet be supported by suffix versions
|
||||
of these styles.
|
||||
|
||||
All of the kspace styles are part of the KSPACE package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
|
|
|
|||
|
|
@ -12,24 +12,8 @@ package command :h3
|
|||
|
||||
package style args :pre
|
||||
|
||||
style = {cuda} or {gpu} or {intel} or {kokkos} or {omp} :ulb,l
|
||||
style = {gpu} or {intel} or {kokkos} or {omp} :ulb,l
|
||||
args = arguments specific to the style :l
|
||||
{cuda} args = Ngpu keyword value ...
|
||||
Ngpu = # of GPUs per node
|
||||
zero or more keyword/value pairs may be appended
|
||||
keywords = {newton} or {gpuID} or {timing} or {test} or {thread}
|
||||
{newton} = {off} or {on}
|
||||
off = set Newton pairwise and bonded flags off (default)
|
||||
on = set Newton pairwise and bonded flags on
|
||||
{gpuID} values = gpu1 .. gpuN
|
||||
gpu1 .. gpuN = IDs of the Ngpu GPUs to use
|
||||
{timing} values = none
|
||||
{test} values = id
|
||||
id = atom-ID of a test particle
|
||||
{thread} = auto or tpa or bpa
|
||||
auto = test whether tpa or bpa is faster
|
||||
tpa = one thread per atom
|
||||
bpa = one block per atom
|
||||
{gpu} args = Ngpu keyword value ...
|
||||
Ngpu = # of GPUs per node
|
||||
zero or more keyword/value pairs may be appended
|
||||
|
|
@ -107,8 +91,6 @@ args = arguments specific to the style :l
|
|||
package gpu 1
|
||||
package gpu 1 split 0.75
|
||||
package gpu 2 split -1.0
|
||||
package cuda 2 gpuID 0 2
|
||||
package cuda 1 test 3948
|
||||
package kokkos neigh half comm device
|
||||
package omp 0 neigh no
|
||||
package omp 4
|
||||
|
|
@ -119,8 +101,8 @@ package intel 2 omp 4 mode mixed balance 0.5 :pre
|
|||
|
||||
This command invokes package-specific settings for the various
|
||||
accelerator packages available in LAMMPS. Currently the following
|
||||
packages use settings from this command: USER-CUDA, GPU, USER-INTEL,
|
||||
KOKKOS, and USER-OMP.
|
||||
packages use settings from this command: GPU, USER-INTEL, KOKKOS, and
|
||||
USER-OMP.
|
||||
|
||||
If this command is specified in an input script, it must be near the
|
||||
top of the script, before the simulation box has been defined. This
|
||||
|
|
@ -139,10 +121,9 @@ without using it in a particular simulation). However, in all cases,
|
|||
a default version of the command is typically invoked by other
|
||||
accelerator settings.
|
||||
|
||||
The USER-CUDA and KOKKOS packages require a "-c on" or "-k on"
|
||||
"command-line switch"_Section_start.html#start_7 respectively, which
|
||||
invokes a "package cuda" or "package kokkos" command with default
|
||||
settings.
|
||||
The KOKKOS package requires a "-k on" "command-line
|
||||
switch"_Section_start.html#start_7 respectively, which invokes a
|
||||
"package kokkos" command with default settings.
|
||||
|
||||
For the GPU, USER-INTEL, and USER-OMP packages, if a "-sf gpu" or "-sf
|
||||
intel" or "-sf omp" "command-line switch"_Section_start.html#start_7
|
||||
|
|
@ -164,62 +145,6 @@ for speeding up LAMMPS simulations.
|
|||
|
||||
:line
|
||||
|
||||
The {cuda} style invokes settings associated with the use of the
|
||||
USER-CUDA package.
|
||||
|
||||
The {Ngpus} argument sets the number of GPUs per node. There must be
|
||||
exactly one MPI task per GPU, as set by the mpirun or mpiexec command.
|
||||
|
||||
Optional keyword/value pairs can also be specified. Each has a
|
||||
default value as listed below.
|
||||
|
||||
The {newton} keyword sets the Newton flags for pairwise and bonded
|
||||
interactions to {off} or {on}, the same as the "newton"_newton.html
|
||||
command allows. The default is {off} because this will almost always
|
||||
give better performance for the USER-CUDA package. This means
|
||||
more computation is done, but less communication.
|
||||
|
||||
The {gpuID} keyword allows selection of which GPUs on each node will
|
||||
be used for a simulation. GPU IDs range from 0 to N-1 where N is the
|
||||
physical number of GPUs/node. An ID is specified for each of the
|
||||
Ngpus being used. For example if you have three GPUs on a machine,
|
||||
one of which is used for the X-Server (the GPU with the ID 1) while
|
||||
the others (with IDs 0 and 2) are used for computations you would
|
||||
specify:
|
||||
|
||||
package cuda 2 gpuID 0 2 :pre
|
||||
|
||||
The purpose of the {gpuID} keyword is to allow two (or more)
|
||||
simulations to be run on one workstation. In that case one could set
|
||||
the first simulation to use GPU 0 and the second to use GPU 1. This is
|
||||
not necessary however, if the GPUs are in what is called {compute
|
||||
exclusive} mode. Using that setting, every process will get its own
|
||||
GPU automatically. This {compute exclusive} mode can be set as root
|
||||
using the {nvidia-smi} tool which is part of the CUDA installation.
|
||||
|
||||
Also note that if the {gpuID} keyword is not used, the USER-CUDA
|
||||
package sorts existing GPUs on each node according to their number of
|
||||
multiprocessors. This way, compute GPUs will be priorized over
|
||||
X-Server GPUs.
|
||||
|
||||
If the {timing} keyword is specified, detailed timing information for
|
||||
various subroutines will be output.
|
||||
|
||||
If the {test} keyword is specified, information for the specified atom
|
||||
with atom-ID will be output at several points during each timestep.
|
||||
This is mainly usefull for debugging purposes. Note that the
|
||||
simulation slow down dramatically if this option is used.
|
||||
|
||||
The {thread} keyword can be used to specify how GPU threads are
|
||||
assigned work during pair style force evaluation. If the value =
|
||||
{tpa}, one thread per atom is used. If the value = {bpa}, one block
|
||||
per atom is used. If the value = {auto}, a short test is performed at
|
||||
the beginning of each run to determing where {tpa} or {bpa} mode is
|
||||
faster. The result of this test is output. Since {auto} is the
|
||||
default value, it is usually not necessary to use this keyword.
|
||||
|
||||
:line
|
||||
|
||||
The {gpu} style invokes settings associated with the use of the GPU
|
||||
package.
|
||||
|
||||
|
|
@ -594,10 +519,6 @@ within its own pages.
|
|||
This command cannot be used after the simulation box is defined by a
|
||||
"read_data"_read_data.html or "create_box"_create_box.html command.
|
||||
|
||||
The cuda style of this command can only be invoked if LAMMPS was built
|
||||
with the USER-CUDA package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
The gpu style of this command can only be invoked if LAMMPS was built
|
||||
with the GPU package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
|
@ -621,14 +542,6 @@ setting"_Section_start.html#start_7
|
|||
|
||||
[Default:]
|
||||
|
||||
For the USER-CUDA package, the default is Ngpu = 1 and the option
|
||||
defaults are newton = off, gpuID = 0 to Ngpu-1, timing = not enabled,
|
||||
test = not enabled, and thread = auto. These settings are made
|
||||
automatically by the required "-c on" "command-line
|
||||
switch"_Section_start.html#start_7. You can change them bu using the
|
||||
package cuda command in your input script or via the "-pk cuda"
|
||||
"command-line switch"_Section_start.html#start_7.
|
||||
|
||||
For the GPU package, the default is Ngpu = 1 and the option defaults
|
||||
are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0
|
||||
to Ngpu-1, tpa = 1, and device = not used. These settings are made
|
||||
|
|
|
|||
|
|
@ -122,7 +122,7 @@ array tabulated with a scaling by r.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -130,9 +130,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -145,7 +145,7 @@ AIREBO-M Morse potentials were parameterized using a cutoff of
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -153,9 +153,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -48,7 +48,7 @@ Rc is used.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -56,9 +56,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -12,7 +12,6 @@ pair_style born/omp command :h3
|
|||
pair_style born/gpu command :h3
|
||||
pair_style born/coul/long command :h3
|
||||
pair_style born/coul/long/cs command :h3
|
||||
pair_style born/coul/long/cuda command :h3
|
||||
pair_style born/coul/long/gpu command :h3
|
||||
pair_style born/coul/long/omp command :h3
|
||||
pair_style born/coul/msm command :h3
|
||||
|
|
@ -123,7 +122,7 @@ same global Coulombic cutoff specified in the pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -131,9 +130,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -71,16 +71,16 @@ must be specified.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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"_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-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,20 +7,17 @@
|
|||
:line
|
||||
|
||||
pair_style buck command :h3
|
||||
pair_style buck/cuda command :h3
|
||||
pair_style buck/gpu command :h3
|
||||
pair_style buck/intel command :h3
|
||||
pair_style buck/kk command :h3
|
||||
pair_style buck/omp command :h3
|
||||
pair_style buck/coul/cut command :h3
|
||||
pair_style buck/coul/cut/cuda command :h3
|
||||
pair_style buck/coul/cut/gpu command :h3
|
||||
pair_style buck/coul/cut/intel command :h3
|
||||
pair_style buck/coul/cut/kk command :h3
|
||||
pair_style buck/coul/cut/omp command :h3
|
||||
pair_style buck/coul/long command :h3
|
||||
pair_style buck/coul/long/cs command :h3
|
||||
pair_style buck/coul/long/cuda command :h3
|
||||
pair_style buck/coul/long/gpu command :h3
|
||||
pair_style buck/coul/long/intel command :h3
|
||||
pair_style buck/coul/long/kk command :h3
|
||||
|
|
@ -138,7 +135,7 @@ pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -146,9 +143,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -98,7 +98,7 @@ global Coulombic cutoff is allowed.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -106,9 +106,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,13 +7,10 @@
|
|||
:line
|
||||
|
||||
pair_style lj/charmm/coul/charmm command :h3
|
||||
pair_style lj/charmm/coul/charmm/cuda command :h3
|
||||
pair_style lj/charmm/coul/charmm/omp command :h3
|
||||
pair_style lj/charmm/coul/charmm/implicit command :h3
|
||||
pair_style lj/charmm/coul/charmm/implicit/cuda command :h3
|
||||
pair_style lj/charmm/coul/charmm/implicit/omp command :h3
|
||||
pair_style lj/charmm/coul/long command :h3
|
||||
pair_style lj/charmm/coul/long/cuda command :h3
|
||||
pair_style lj/charmm/coul/long/gpu command :h3
|
||||
pair_style lj/charmm/coul/long/intel command :h3
|
||||
pair_style lj/charmm/coul/long/opt command :h3
|
||||
|
|
@ -120,7 +117,7 @@ the pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -128,9 +125,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
|
|
@ -7,16 +7,13 @@
|
|||
:line
|
||||
|
||||
pair_style lj/class2 command :h3
|
||||
pair_style lj/class2/cuda command :h3
|
||||
pair_style lj/class2/gpu command :h3
|
||||
pair_style lj/class2/kk command :h3
|
||||
pair_style lj/class2/omp command :h3
|
||||
pair_style lj/class2/coul/cut command :h3
|
||||
pair_style lj/class2/coul/cut/cuda command :h3
|
||||
pair_style lj/class2/coul/cut/kk command :h3
|
||||
pair_style lj/class2/coul/cut/omp command :h3
|
||||
pair_style lj/class2/coul/long command :h3
|
||||
pair_style lj/class2/coul/long/cuda command :h3
|
||||
pair_style lj/class2/coul/long/gpu command :h3
|
||||
pair_style lj/class2/coul/long/kk command :h3
|
||||
pair_style lj/class2/coul/long/omp command :h3
|
||||
|
|
@ -102,7 +99,7 @@ cutoff distance.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
|
||||
Styles with a {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
|
||||
|
|
@ -110,9 +107,9 @@ 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, USER-INTEL,
|
||||
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 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
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue