git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15078 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -82,10 +82,7 @@
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<li class="toctree-l2"><a class="reference internal" href="#measuring-performance">5.1. Measuring performance</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#measuring-performance">5.1. Measuring performance</a></li>
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||||||
<li class="toctree-l2"><a class="reference internal" href="#general-strategies">5.2. General strategies</a></li>
|
<li class="toctree-l2"><a class="reference internal" href="#general-strategies">5.2. General strategies</a></li>
|
||||||
<li class="toctree-l2"><a class="reference internal" href="#packages-with-optimized-styles">5.3. Packages with optimized styles</a></li>
|
<li class="toctree-l2"><a class="reference internal" href="#packages-with-optimized-styles">5.3. Packages with optimized styles</a></li>
|
||||||
<li class="toctree-l2"><a class="reference internal" href="#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a><ul>
|
<li class="toctree-l2"><a class="reference internal" href="#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
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||||||
<li class="toctree-l3"><a class="reference internal" href="#examples">5.4.1. Examples</a></li>
|
|
||||||
</ul>
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|
||||||
</li>
|
|
||||||
</ul>
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</ul>
|
||||||
</li>
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</li>
|
||||||
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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||||||
@ -159,12 +156,11 @@ multi-core CPUs, GPUs, and Intel Xeon Phi coprocessors.</p>
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|||||||
<li>5.1 <a class="reference internal" href="#acc-1"><span class="std std-ref">Measuring performance</span></a></li>
|
<li>5.1 <a class="reference internal" href="#acc-1"><span class="std std-ref">Measuring performance</span></a></li>
|
||||||
<li>5.2 <a class="reference internal" href="#acc-2"><span class="std std-ref">Algorithms and code options to boost performace</span></a></li>
|
<li>5.2 <a class="reference internal" href="#acc-2"><span class="std std-ref">Algorithms and code options to boost performace</span></a></li>
|
||||||
<li>5.3 <a class="reference internal" href="#acc-3"><span class="std std-ref">Accelerator packages with optimized styles</span></a></li>
|
<li>5.3 <a class="reference internal" href="#acc-3"><span class="std std-ref">Accelerator packages with optimized styles</span></a></li>
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||||||
<li>5.3.1 <a class="reference internal" href="accelerate_cuda.html"><span class="doc">USER-CUDA package</span></a></li>
|
<li>5.3.1 <a class="reference internal" href="accelerate_gpu.html"><span class="doc">GPU package</span></a></li>
|
||||||
<li>5.3.2 <a class="reference internal" href="accelerate_gpu.html"><span class="doc">GPU package</span></a></li>
|
<li>5.3.2 <a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL package</span></a></li>
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||||||
<li>5.3.3 <a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL package</span></a></li>
|
<li>5.3.3 <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS package</span></a></li>
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||||||
<li>5.3.4 <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS package</span></a></li>
|
<li>5.3.4 <a class="reference internal" href="accelerate_omp.html"><span class="doc">USER-OMP package</span></a></li>
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||||||
<li>5.3.5 <a class="reference internal" href="accelerate_omp.html"><span class="doc">USER-OMP package</span></a></li>
|
<li>5.3.5 <a class="reference internal" href="accelerate_opt.html"><span class="doc">OPT package</span></a></li>
|
||||||
<li>5.3.6 <a class="reference internal" href="accelerate_opt.html"><span class="doc">OPT package</span></a></li>
|
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||||||
<li>5.4 <a class="reference internal" href="#acc-4"><span class="std std-ref">Comparison of various accelerator packages</span></a></li>
|
<li>5.4 <a class="reference internal" href="#acc-4"><span class="std std-ref">Comparison of various accelerator packages</span></a></li>
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||||||
</ul>
|
</ul>
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||||||
<p>The <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the LAMMPS
|
<p>The <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the LAMMPS
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@ -284,22 +280,19 @@ currently in LAMMPS, either as standard or user packages:</p>
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<col width="56%" />
|
<col width="56%" />
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||||||
</colgroup>
|
</colgroup>
|
||||||
<tbody valign="top">
|
<tbody valign="top">
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="accelerate_cuda.html"><span class="doc">USER-CUDA</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="accelerate_gpu.html"><span class="doc">GPU</span></a></td>
|
||||||
<td>for NVIDIA GPUs</td>
|
|
||||||
</tr>
|
|
||||||
<tr class="row-even"><td><a class="reference internal" href="accelerate_gpu.html"><span class="doc">GPU</span></a></td>
|
|
||||||
<td>for NVIDIA GPUs as well as OpenCL support</td>
|
<td>for NVIDIA GPUs as well as OpenCL support</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL</span></a></td>
|
||||||
<td>for Intel CPUs and Intel Xeon Phi</td>
|
<td>for Intel CPUs and Intel Xeon Phi</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS</span></a></td>
|
||||||
<td>for GPUs, Intel Xeon Phi, and OpenMP threading</td>
|
<td>for GPUs, Intel Xeon Phi, and OpenMP threading</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="accelerate_omp.html"><span class="doc">USER-OMP</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="accelerate_omp.html"><span class="doc">USER-OMP</span></a></td>
|
||||||
<td>for OpenMP threading</td>
|
<td>for OpenMP threading</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="accelerate_opt.html"><span class="doc">OPT</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="accelerate_opt.html"><span class="doc">OPT</span></a></td>
|
||||||
<td>generic CPU optimizations</td>
|
<td>generic CPU optimizations</td>
|
||||||
</tr>
|
</tr>
|
||||||
</tbody>
|
</tbody>
|
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@ -316,7 +309,7 @@ three kinds of hardware, via the listed packages:</p>
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|||||||
<td><a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL</span></a>, <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS</span></a>, <a class="reference internal" href="accelerate_omp.html"><span class="doc">USER-OMP</span></a>, <a class="reference internal" href="accelerate_opt.html"><span class="doc">OPT</span></a> packages</td>
|
<td><a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL</span></a>, <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS</span></a>, <a class="reference internal" href="accelerate_omp.html"><span class="doc">USER-OMP</span></a>, <a class="reference internal" href="accelerate_opt.html"><span class="doc">OPT</span></a> packages</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>NVIDIA GPUs</td>
|
<tr class="row-even"><td>NVIDIA GPUs</td>
|
||||||
<td><a class="reference internal" href="accelerate_cuda.html"><span class="doc">USER-CUDA</span></a>, <a class="reference internal" href="accelerate_gpu.html"><span class="doc">GPU</span></a>, <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS</span></a> packages</td>
|
<td><a class="reference internal" href="accelerate_gpu.html"><span class="doc">GPU</span></a>, <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS</span></a> packages</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>Intel Phi</td>
|
<tr class="row-odd"><td>Intel Phi</td>
|
||||||
<td><a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL</span></a>, <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS</span></a> packages</td>
|
<td><a class="reference internal" href="accelerate_intel.html"><span class="doc">USER-INTEL</span></a>, <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">KOKKOS</span></a> packages</td>
|
||||||
@ -336,7 +329,6 @@ same, except for precision and round-off effects.</p>
|
|||||||
<p>For example, all of these styles are accelerated variants of the
|
<p>For example, all of these styles are accelerated variants of the
|
||||||
Lennard-Jones <a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut</span></a>:</p>
|
Lennard-Jones <a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut</span></a>:</p>
|
||||||
<ul class="simple">
|
<ul class="simple">
|
||||||
<li><a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut/cuda</span></a></li>
|
|
||||||
<li><a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut/gpu</span></a></li>
|
<li><a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut/gpu</span></a></li>
|
||||||
<li><a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut/intel</span></a></li>
|
<li><a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut/intel</span></a></li>
|
||||||
<li><a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut/kk</span></a></li>
|
<li><a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut/kk</span></a></li>
|
||||||
@ -359,7 +351,7 @@ listed above:</p>
|
|||||||
</colgroup>
|
</colgroup>
|
||||||
<tbody valign="top">
|
<tbody valign="top">
|
||||||
<tr class="row-odd"><td>build the accelerator library</td>
|
<tr class="row-odd"><td>build the accelerator library</td>
|
||||||
<td>only for USER-CUDA and GPU packages</td>
|
<td>only for GPU package</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>install the accelerator package</td>
|
<tr class="row-even"><td>install the accelerator package</td>
|
||||||
<td>make yes-opt, make yes-user-intel, etc</td>
|
<td>make yes-opt, make yes-user-intel, etc</td>
|
||||||
@ -388,7 +380,7 @@ listed above:</p>
|
|||||||
<blockquote>
|
<blockquote>
|
||||||
<div>mpirun -np 32 lmp_machine -in in.script |</div></blockquote>
|
<div>mpirun -np 32 lmp_machine -in in.script |</div></blockquote>
|
||||||
<blockquote>
|
<blockquote>
|
||||||
<div>only for USER-CUDA and KOKKOS packages |</div></blockquote>
|
<div>only for KOKKOS package |</div></blockquote>
|
||||||
<blockquote>
|
<blockquote>
|
||||||
<div><a class="reference internal" href="package.html"><span class="doc">package</span></a> command, <br>
|
<div><a class="reference internal" href="package.html"><span class="doc">package</span></a> command, <br>
|
||||||
only if defaults need to be changed |</div></blockquote>
|
only if defaults need to be changed |</div></blockquote>
|
||||||
@ -422,17 +414,16 @@ option for the KOKKOS package.</p>
|
|||||||
<p>These are the exceptions. You cannot build a single executable with:</p>
|
<p>These are the exceptions. You cannot build a single executable with:</p>
|
||||||
<ul class="simple">
|
<ul class="simple">
|
||||||
<li>both the USER-INTEL Phi and KOKKOS Phi options</li>
|
<li>both the USER-INTEL Phi and KOKKOS Phi options</li>
|
||||||
<li>the USER-INTEL Phi or Kokkos Phi option, and either the USER-CUDA or GPU packages</li>
|
<li>the USER-INTEL Phi or Kokkos Phi option, and the GPU package</li>
|
||||||
</ul>
|
</ul>
|
||||||
<p>See the examples/accelerate/README and make.list files for sample
|
<p>See the examples/accelerate/README and make.list files for sample
|
||||||
Make.py commands that build LAMMPS with any or all of the accelerator
|
Make.py commands that build LAMMPS with any or all of the accelerator
|
||||||
packages. As an example, here is a command that builds with all the
|
packages. As an example, here is a command that builds with all the
|
||||||
GPU related packages installed (USER-CUDA, GPU, KOKKOS with Cuda),
|
GPU related packages installed (GPU, KOKKOS with Cuda), including
|
||||||
including settings to build the needed auxiliary USER-CUDA and GPU
|
settings to build the needed auxiliary GPU libraries for Kepler GPUs:</p>
|
||||||
libraries for Kepler GPUs:</p>
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">Make</span><span class="o">.</span><span class="n">py</span> <span class="o">-</span><span class="n">j</span> <span class="mi">16</span> <span class="o">-</span><span class="n">p</span> <span class="n">omp</span> <span class="n">gpu</span> <span class="n">kokkos</span> <span class="o">-</span><span class="n">cc</span> <span class="n">nvcc</span> <span class="n">wrap</span><span class="o">=</span><span class="n">mpi</span> <span class="o">-</span><span class="n">gpu</span> <span class="n">mode</span><span class="o">=</span><span class="n">double</span> <span class="n">arch</span><span class="o">=</span><span class="mi">35</span> <span class="o">-</span><span class="n">kokkos</span> <span class="n">cuda</span> <span class="n">arch</span><span class="o">=</span><span class="mi">35</span> <span class="n">lib</span><span class="o">-</span><span class="nb">all</span> <span class="n">file</span> <span class="n">mpi</span>
|
||||||
<pre class="literal-block">
|
</pre></div>
|
||||||
Make.py -j 16 -p omp gpu cuda kokkos -cc nvcc wrap=mpi -cuda mode=double arch=35 -gpu mode=double arch=35 -kokkos cuda arch=35 lib-all file mpi
|
</div>
|
||||||
</pre>
|
|
||||||
<p>The examples/accelerate directory also has input scripts that can be
|
<p>The examples/accelerate directory also has input scripts that can be
|
||||||
used with all of the accelerator packages. See its README file for
|
used with all of the accelerator packages. See its README file for
|
||||||
details.</p>
|
details.</p>
|
||||||
@ -447,10 +438,9 @@ size and number of compute nodes, on different hardware platforms.</p>
|
|||||||
<p>Here is a brief summary of what the various packages provide. Details
|
<p>Here is a brief summary of what the various packages provide. Details
|
||||||
are in the individual accelerator sections.</p>
|
are in the individual accelerator sections.</p>
|
||||||
<ul class="simple">
|
<ul class="simple">
|
||||||
<li>Styles with a “cuda” or “gpu” suffix are part of the USER-CUDA or GPU
|
<li>Styles with a “gpu” suffix are part of the GPU package, and can be run
|
||||||
packages, and can be run on NVIDIA GPUs. The speed-up on a GPU
|
on NVIDIA GPUs. The speed-up on a GPU depends on a variety of
|
||||||
depends on a variety of factors, discussed in the accelerator
|
factors, discussed in the accelerator sections.</li>
|
||||||
sections.</li>
|
|
||||||
<li>Styles with an “intel” suffix are part of the USER-INTEL
|
<li>Styles with an “intel” suffix are part of the USER-INTEL
|
||||||
package. These styles support vectorized single and mixed precision
|
package. These styles support vectorized single and mixed precision
|
||||||
calculations, in addition to full double precision. In extreme cases,
|
calculations, in addition to full double precision. In extreme cases,
|
||||||
@ -504,28 +494,25 @@ section below for examples where this has been done.</p>
|
|||||||
<ul class="simple">
|
<ul class="simple">
|
||||||
<li>The GPU package allows you to assign multiple CPUs (cores) to a single
|
<li>The GPU package allows you to assign multiple CPUs (cores) to a single
|
||||||
GPU (a common configuration for “hybrid” nodes that contain multicore
|
GPU (a common configuration for “hybrid” nodes that contain multicore
|
||||||
CPU(s) and GPU(s)) and works effectively in this mode. The USER-CUDA
|
CPU(s) and GPU(s)) and works effectively in this mode.</li>
|
||||||
package does not allow this; you can only use one CPU per GPU.</li>
|
|
||||||
<li>The GPU package moves per-atom data (coordinates, forces)
|
<li>The GPU package moves per-atom data (coordinates, forces)
|
||||||
back-and-forth between the CPU and GPU every timestep. The USER-CUDA
|
back-and-forth between the CPU and GPU every timestep. The
|
||||||
package only does this on timesteps when a CPU calculation is required
|
KOKKOS/CUDA package only does this on timesteps when a CPU calculation
|
||||||
(e.g. to invoke a fix or compute that is non-GPU-ized). Hence, if you
|
is required (e.g. to invoke a fix or compute that is non-GPU-ized).
|
||||||
can formulate your input script to only use GPU-ized fixes and
|
Hence, if you can formulate your input script to only use GPU-ized
|
||||||
computes, and avoid doing I/O too often (thermo output, dump file
|
fixes and computes, and avoid doing I/O too often (thermo output, dump
|
||||||
snapshots, restart files), then the data transfer cost of the
|
file snapshots, restart files), then the data transfer cost of the
|
||||||
USER-CUDA package can be very low, causing it to run faster than the
|
KOKKOS/CUDA package can be very low, causing it to run faster than the
|
||||||
GPU package.</li>
|
GPU package.</li>
|
||||||
<li>The GPU package is often faster than the USER-CUDA package, if the
|
<li>The GPU package is often faster than the KOKKOS/CUDA package, if the
|
||||||
number of atoms per GPU is smaller. The crossover point, in terms of
|
number of atoms per GPU is smaller. The crossover point, in terms of
|
||||||
atoms/GPU at which the USER-CUDA package becomes faster depends
|
atoms/GPU at which the KOKKOS/CUDA package becomes faster depends
|
||||||
strongly on the pair style. For example, for a simple Lennard Jones
|
strongly on the pair style. For example, for a simple Lennard Jones
|
||||||
system the crossover (in single precision) is often about 50K-100K
|
system the crossover (in single precision) is often about 50K-100K
|
||||||
atoms per GPU. When performing double precision calculations the
|
atoms per GPU. When performing double precision calculations the
|
||||||
crossover point can be significantly smaller.</li>
|
crossover point can be significantly smaller.</li>
|
||||||
<li>Both packages compute bonded interactions (bonds, angles, etc) on the
|
<li>Both packages compute bonded interactions (bonds, angles, etc) on the
|
||||||
CPU. This means a model with bonds will force the USER-CUDA package
|
CPU. If the GPU package is running with several MPI processes
|
||||||
to transfer per-atom data back-and-forth between the CPU and GPU every
|
|
||||||
timestep. If the GPU package is running with several MPI processes
|
|
||||||
assigned to one GPU, the cost of computing the bonded interactions is
|
assigned to one GPU, the cost of computing the bonded interactions is
|
||||||
spread across more CPUs and hence the GPU package can run faster.</li>
|
spread across more CPUs and hence the GPU package can run faster.</li>
|
||||||
<li>When using the GPU package with multiple CPUs assigned to one GPU, its
|
<li>When using the GPU package with multiple CPUs assigned to one GPU, its
|
||||||
@ -539,32 +526,10 @@ full 16 lanes to each of the PCIe 2.0 16x slots.</li>
|
|||||||
<p><strong>Differences between the two packages:</strong></p>
|
<p><strong>Differences between the two packages:</strong></p>
|
||||||
<ul class="simple">
|
<ul class="simple">
|
||||||
<li>The GPU package accelerates only pair force, neighbor list, and PPPM
|
<li>The GPU package accelerates only pair force, neighbor list, and PPPM
|
||||||
calculations. The USER-CUDA package currently supports a wider range
|
calculations.</li>
|
||||||
of pair styles and can also accelerate many fix styles and some
|
|
||||||
compute styles, as well as neighbor list and PPPM calculations.</li>
|
|
||||||
<li>The USER-CUDA package does not support acceleration for minimization.</li>
|
|
||||||
<li>The USER-CUDA package does not support hybrid pair styles.</li>
|
|
||||||
<li>The USER-CUDA package can order atoms in the neighbor list differently
|
|
||||||
from run to run resulting in a different order for force accumulation.</li>
|
|
||||||
<li>The USER-CUDA package has a limit on the number of atom types that can be
|
|
||||||
used in a simulation.</li>
|
|
||||||
<li>The GPU package requires neighbor lists to be built on the CPU when using
|
<li>The GPU package requires neighbor lists to be built on the CPU when using
|
||||||
exclusion lists or a triclinic simulation box.</li>
|
exclusion lists or a triclinic simulation box.</li>
|
||||||
<li>The GPU package uses more GPU memory than the USER-CUDA package. This
|
|
||||||
is generally not a problem since typical runs are computation-limited
|
|
||||||
rather than memory-limited.</li>
|
|
||||||
</ul>
|
</ul>
|
||||||
<div class="section" id="examples">
|
|
||||||
<h3>5.4.1. Examples</h3>
|
|
||||||
<p>The LAMMPS distribution has two directories with sample input scripts
|
|
||||||
for the GPU and USER-CUDA packages.</p>
|
|
||||||
<ul class="simple">
|
|
||||||
<li>lammps/examples/gpu = GPU package files</li>
|
|
||||||
<li>lammps/examples/USER/cuda = USER-CUDA package files</li>
|
|
||||||
</ul>
|
|
||||||
<p>These contain input scripts for identical systems, so they can be used
|
|
||||||
to benchmark the performance of both packages on your system.</p>
|
|
||||||
</div>
|
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|||||||
@ -614,8 +614,8 @@ in the command’s documentation.</p>
|
|||||||
or click on the style itself for a full description. Some of the
|
or click on the style itself for a full description. Some of the
|
||||||
styles have accelerated versions, which can be used if LAMMPS is built
|
styles have accelerated versions, which can be used if LAMMPS is built
|
||||||
with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>.
|
with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>.
|
||||||
This is indicated by additional letters in parenthesis: c = USER-CUDA,
|
This is indicated by additional letters in parenthesis: g = GPU, i =
|
||||||
g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
<col width="15%" />
|
<col width="15%" />
|
||||||
@ -629,10 +629,10 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
</colgroup>
|
</colgroup>
|
||||||
<tbody valign="top">
|
<tbody valign="top">
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_adapt.html"><span class="doc">adapt</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_adapt.html"><span class="doc">adapt</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_addforce.html"><span class="doc">addforce (c)</span></a></td>
|
<td><a class="reference internal" href="fix_addforce.html"><span class="doc">addforce</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_append_atoms.html"><span class="doc">append/atoms</span></a></td>
|
<td><a class="reference internal" href="fix_append_atoms.html"><span class="doc">append/atoms</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_atom_swap.html"><span class="doc">atom/swap</span></a></td>
|
<td><a class="reference internal" href="fix_atom_swap.html"><span class="doc">atom/swap</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_aveforce.html"><span class="doc">aveforce (c)</span></a></td>
|
<td><a class="reference internal" href="fix_aveforce.html"><span class="doc">aveforce</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ave_atom.html"><span class="doc">ave/atom</span></a></td>
|
<td><a class="reference internal" href="fix_ave_atom.html"><span class="doc">ave/atom</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ave_chunk.html"><span class="doc">ave/chunk</span></a></td>
|
<td><a class="reference internal" href="fix_ave_chunk.html"><span class="doc">ave/chunk</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ave_correlate.html"><span class="doc">ave/correlate</span></a></td>
|
<td><a class="reference internal" href="fix_ave_correlate.html"><span class="doc">ave/correlate</span></a></td>
|
||||||
@ -652,14 +652,14 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="fix_dt_reset.html"><span class="doc">dt/reset</span></a></td>
|
<td><a class="reference internal" href="fix_dt_reset.html"><span class="doc">dt/reset</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_efield.html"><span class="doc">efield</span></a></td>
|
<td><a class="reference internal" href="fix_efield.html"><span class="doc">efield</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_ehex.html"><span class="doc">ehex</span></a></td>
|
<td><a class="reference internal" href="fix_ehex.html"><span class="doc">ehex</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_enforce2d.html"><span class="doc">enforce2d (c)</span></a></td>
|
<td><a class="reference internal" href="fix_enforce2d.html"><span class="doc">enforce2d</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_evaporate.html"><span class="doc">evaporate</span></a></td>
|
<td><a class="reference internal" href="fix_evaporate.html"><span class="doc">evaporate</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_external.html"><span class="doc">external</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_external.html"><span class="doc">external</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_freeze.html"><span class="doc">freeze (c)</span></a></td>
|
<td><a class="reference internal" href="fix_freeze.html"><span class="doc">freeze</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_gcmc.html"><span class="doc">gcmc</span></a></td>
|
<td><a class="reference internal" href="fix_gcmc.html"><span class="doc">gcmc</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_gld.html"><span class="doc">gld</span></a></td>
|
<td><a class="reference internal" href="fix_gld.html"><span class="doc">gld</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_gravity.html"><span class="doc">gravity (co)</span></a></td>
|
<td><a class="reference internal" href="fix_gravity.html"><span class="doc">gravity (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_heat.html"><span class="doc">heat</span></a></td>
|
<td><a class="reference internal" href="fix_heat.html"><span class="doc">heat</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_indent.html"><span class="doc">indent</span></a></td>
|
<td><a class="reference internal" href="fix_indent.html"><span class="doc">indent</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_langevin.html"><span class="doc">langevin (k)</span></a></td>
|
<td><a class="reference internal" href="fix_langevin.html"><span class="doc">langevin (k)</span></a></td>
|
||||||
@ -675,11 +675,11 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_nph_body.html"><span class="doc">nph/body</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_nph_body.html"><span class="doc">nph/body</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nph_sphere.html"><span class="doc">nph/sphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_nph_sphere.html"><span class="doc">nph/sphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nh.html"><span class="doc">npt (ckio)</span></a></td>
|
<td><a class="reference internal" href="fix_nh.html"><span class="doc">npt (kio)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_npt_asphere.html"><span class="doc">npt/asphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_npt_asphere.html"><span class="doc">npt/asphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_npt_body.html"><span class="doc">npt/body</span></a></td>
|
<td><a class="reference internal" href="fix_npt_body.html"><span class="doc">npt/body</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_npt_sphere.html"><span class="doc">npt/sphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_npt_sphere.html"><span class="doc">npt/sphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve.html"><span class="doc">nve (ckio)</span></a></td>
|
<td><a class="reference internal" href="fix_nve.html"><span class="doc">nve (kio)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_asphere.html"><span class="doc">nve/asphere (i)</span></a></td>
|
<td><a class="reference internal" href="fix_nve_asphere.html"><span class="doc">nve/asphere (i)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_nve_asphere_noforce.html"><span class="doc">nve/asphere/noforce</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_nve_asphere_noforce.html"><span class="doc">nve/asphere/noforce</span></a></td>
|
||||||
@ -689,7 +689,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="fix_nve_noforce.html"><span class="doc">nve/noforce</span></a></td>
|
<td><a class="reference internal" href="fix_nve_noforce.html"><span class="doc">nve/noforce</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_sphere.html"><span class="doc">nve/sphere (o)</span></a></td>
|
<td><a class="reference internal" href="fix_nve_sphere.html"><span class="doc">nve/sphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nve_tri.html"><span class="doc">nve/tri</span></a></td>
|
<td><a class="reference internal" href="fix_nve_tri.html"><span class="doc">nve/tri</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nh.html"><span class="doc">nvt (ciko)</span></a></td>
|
<td><a class="reference internal" href="fix_nh.html"><span class="doc">nvt (iko)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_nvt_asphere.html"><span class="doc">nvt/asphere (o)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_nvt_asphere.html"><span class="doc">nvt/asphere (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_nvt_body.html"><span class="doc">nvt/body</span></a></td>
|
<td><a class="reference internal" href="fix_nvt_body.html"><span class="doc">nvt/body</span></a></td>
|
||||||
@ -727,8 +727,8 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nve</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nve</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nvt</span></a></td>
|
<td><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nvt</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="fix_setforce.html"><span class="doc">setforce (ck)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_setforce.html"><span class="doc">setforce (k)</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_shake.html"><span class="doc">shake (c)</span></a></td>
|
<td><a class="reference internal" href="fix_shake.html"><span class="doc">shake</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_spring.html"><span class="doc">spring</span></a></td>
|
<td><a class="reference internal" href="fix_spring.html"><span class="doc">spring</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_spring_rg.html"><span class="doc">spring/rg</span></a></td>
|
<td><a class="reference internal" href="fix_spring_rg.html"><span class="doc">spring/rg</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_spring_self.html"><span class="doc">spring/self</span></a></td>
|
<td><a class="reference internal" href="fix_spring_self.html"><span class="doc">spring/self</span></a></td>
|
||||||
@ -736,10 +736,10 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="fix_store_force.html"><span class="doc">store/force</span></a></td>
|
<td><a class="reference internal" href="fix_store_force.html"><span class="doc">store/force</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_store_state.html"><span class="doc">store/state</span></a></td>
|
<td><a class="reference internal" href="fix_store_state.html"><span class="doc">store/state</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="fix_temp_berendsen.html"><span class="doc">temp/berendsen (c)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="fix_temp_berendsen.html"><span class="doc">temp/berendsen</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csld</span></a></td>
|
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csld</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csvr</span></a></td>
|
<td><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csvr</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_temp_rescale.html"><span class="doc">temp/rescale (c)</span></a></td>
|
<td><a class="reference internal" href="fix_temp_rescale.html"><span class="doc">temp/rescale</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_tfmc.html"><span class="doc">tfmc</span></a></td>
|
<td><a class="reference internal" href="fix_tfmc.html"><span class="doc">tfmc</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">thermal/conductivity</span></a></td>
|
<td><a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">thermal/conductivity</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_tmd.html"><span class="doc">tmd</span></a></td>
|
<td><a class="reference internal" href="fix_tmd.html"><span class="doc">tmd</span></a></td>
|
||||||
@ -748,7 +748,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<tr class="row-even"><td><a class="reference internal" href="fix_tune_kspace.html"><span class="doc">tune/kspace</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="fix_tune_kspace.html"><span class="doc">tune/kspace</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_vector.html"><span class="doc">vector</span></a></td>
|
<td><a class="reference internal" href="fix_vector.html"><span class="doc">vector</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_viscosity.html"><span class="doc">viscosity</span></a></td>
|
<td><a class="reference internal" href="fix_viscosity.html"><span class="doc">viscosity</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_viscous.html"><span class="doc">viscous (c)</span></a></td>
|
<td><a class="reference internal" href="fix_viscous.html"><span class="doc">viscous</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/colloid</span></a></td>
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/colloid</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall_gran.html"><span class="doc">wall/gran</span></a></td>
|
<td><a class="reference internal" href="fix_wall_gran.html"><span class="doc">wall/gran</span></a></td>
|
||||||
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/harmonic</span></a></td>
|
<td><a class="reference internal" href="fix_wall.html"><span class="doc">wall/harmonic</span></a></td>
|
||||||
@ -850,7 +850,7 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
each style or click on the style itself for a full description. Some
|
each style or click on the style itself for a full description. Some
|
||||||
of the styles have accelerated versions, which can be used if LAMMPS
|
of the styles have accelerated versions, which can be used if LAMMPS
|
||||||
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. 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.</p>
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -912,10 +912,10 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="compute_pair.html"><span class="doc">pair</span></a></td>
|
<td><a class="reference internal" href="compute_pair.html"><span class="doc">pair</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="compute_pair_local.html"><span class="doc">pair/local</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="compute_pair_local.html"><span class="doc">pair/local</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_pe.html"><span class="doc">pe (c)</span></a></td>
|
<td><a class="reference internal" href="compute_pe.html"><span class="doc">pe</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_pe_atom.html"><span class="doc">pe/atom</span></a></td>
|
<td><a class="reference internal" href="compute_pe_atom.html"><span class="doc">pe/atom</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_plasticity_atom.html"><span class="doc">plasticity/atom</span></a></td>
|
<td><a class="reference internal" href="compute_plasticity_atom.html"><span class="doc">plasticity/atom</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_pressure.html"><span class="doc">pressure (c)</span></a></td>
|
<td><a class="reference internal" href="compute_pressure.html"><span class="doc">pressure</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_property_atom.html"><span class="doc">property/atom</span></a></td>
|
<td><a class="reference internal" href="compute_property_atom.html"><span class="doc">property/atom</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="compute_property_local.html"><span class="doc">property/local</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="compute_property_local.html"><span class="doc">property/local</span></a></td>
|
||||||
@ -929,14 +929,14 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snad/atom</span></a></td>
|
<td><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snad/atom</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snav/atom</span></a></td>
|
<td><a class="reference internal" href="compute_sna_atom.html"><span class="doc">snav/atom</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_stress_atom.html"><span class="doc">stress/atom</span></a></td>
|
<td><a class="reference internal" href="compute_stress_atom.html"><span class="doc">stress/atom</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_temp.html"><span class="doc">temp (ck)</span></a></td>
|
<td><a class="reference internal" href="compute_temp.html"><span class="doc">temp (k)</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_temp_asphere.html"><span class="doc">temp/asphere</span></a></td>
|
<td><a class="reference internal" href="compute_temp_asphere.html"><span class="doc">temp/asphere</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="compute_temp_body.html"><span class="doc">temp/body</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="compute_temp_body.html"><span class="doc">temp/body</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_temp_chunk.html"><span class="doc">temp/chunk</span></a></td>
|
<td><a class="reference internal" href="compute_temp_chunk.html"><span class="doc">temp/chunk</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_temp_com.html"><span class="doc">temp/com</span></a></td>
|
<td><a class="reference internal" href="compute_temp_com.html"><span class="doc">temp/com</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_temp_deform.html"><span class="doc">temp/deform</span></a></td>
|
<td><a class="reference internal" href="compute_temp_deform.html"><span class="doc">temp/deform</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_temp_partial.html"><span class="doc">temp/partial (c)</span></a></td>
|
<td><a class="reference internal" href="compute_temp_partial.html"><span class="doc">temp/partial</span></a></td>
|
||||||
<td><a class="reference internal" href="compute_temp_profile.html"><span class="doc">temp/profile</span></a></td>
|
<td><a class="reference internal" href="compute_temp_profile.html"><span class="doc">temp/profile</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="compute_temp_ramp.html"><span class="doc">temp/ramp</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="compute_temp_ramp.html"><span class="doc">temp/ramp</span></a></td>
|
||||||
@ -1026,7 +1026,7 @@ used if <a class="reference internal" href="Section_start.html#start-3"><span cl
|
|||||||
potentials. Click on the style itself for a full description. Many
|
potentials. Click on the style itself for a full description. Many
|
||||||
of the styles have accelerated versions, which can be used if LAMMPS
|
of the styles have accelerated versions, which can be used if LAMMPS
|
||||||
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. 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.</p>
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1049,7 +1049,7 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_body.html"><span class="doc">body</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_body.html"><span class="doc">body</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_bop.html"><span class="doc">bop</span></a></td>
|
<td><a class="reference internal" href="pair_bop.html"><span class="doc">bop</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_born.html"><span class="doc">born (go)</span></a></td>
|
<td><a class="reference internal" href="pair_born.html"><span class="doc">born (go)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/long (cgo)</span></a></td>
|
<td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/long (go)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/long/cs</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/long/cs</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/msm (o)</span></a></td>
|
<td><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/msm (o)</span></a></td>
|
||||||
@ -1057,9 +1057,9 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="pair_brownian.html"><span class="doc">brownian (o)</span></a></td>
|
<td><a class="reference internal" href="pair_brownian.html"><span class="doc">brownian (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_brownian.html"><span class="doc">brownian/poly (o)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_brownian.html"><span class="doc">brownian/poly (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck (cgkio)</span></a></td>
|
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck (gkio)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/cut (cgkio)</span></a></td>
|
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/cut (gkio)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/long (cgkio)</span></a></td>
|
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/long (gkio)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/long/cs</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/long/cs</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/msm (o)</span></a></td>
|
<td><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/msm (o)</span></a></td>
|
||||||
@ -1082,16 +1082,16 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="pair_dpd.html"><span class="doc">dpd/tstat (o)</span></a></td>
|
<td><a class="reference internal" href="pair_dpd.html"><span class="doc">dpd/tstat (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_dsmc.html"><span class="doc">dsmc</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_dsmc.html"><span class="doc">dsmc</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam (cgkot)</span></a></td>
|
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam (gkot)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam/alloy (cgkot)</span></a></td>
|
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam/alloy (gkot)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam/fs (cgkot)</span></a></td>
|
<td><a class="reference internal" href="pair_eam.html"><span class="doc">eam/fs (gkot)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_eim.html"><span class="doc">eim (o)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_eim.html"><span class="doc">eim (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss (go)</span></a></td>
|
<td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss (go)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_gayberne.html"><span class="doc">gayberne (gio)</span></a></td>
|
<td><a class="reference internal" href="pair_gayberne.html"><span class="doc">gayberne (gio)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hertz/history (o)</span></a></td>
|
<td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hertz/history (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hooke (co)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hooke (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hooke/history (o)</span></a></td>
|
<td><a class="reference internal" href="pair_gran.html"><span class="doc">gran/hooke/history (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_hbond_dreiding.html"><span class="doc">hbond/dreiding/lj (o)</span></a></td>
|
<td><a class="reference internal" href="pair_hbond_dreiding.html"><span class="doc">hbond/dreiding/lj (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_hbond_dreiding.html"><span class="doc">hbond/dreiding/morse (o)</span></a></td>
|
<td><a class="reference internal" href="pair_hbond_dreiding.html"><span class="doc">hbond/dreiding/morse (o)</span></a></td>
|
||||||
@ -1099,22 +1099,22 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lcbop.html"><span class="doc">lcbop</span></a></td>
|
<td><a class="reference internal" href="pair_lcbop.html"><span class="doc">lcbop</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_line_lj.html"><span class="doc">line/lj</span></a></td>
|
<td><a class="reference internal" href="pair_line_lj.html"><span class="doc">line/lj</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/charmm (cko)</span></a></td>
|
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/charmm (ko)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/charmm/implicit (cko)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/charmm/implicit (ko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/long (cgiko)</span></a></td>
|
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/long (giko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/msm</span></a></td>
|
<td><a class="reference internal" href="pair_charmm.html"><span class="doc">lj/charmm/coul/msm</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2 (cgko)</span></a></td>
|
<td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2 (gko)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2/coul/cut (cko)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2/coul/cut (ko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2/coul/long (cgko)</span></a></td>
|
<td><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2/coul/long (gko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj_cubic.html"><span class="doc">lj/cubic (go)</span></a></td>
|
<td><a class="reference internal" href="pair_lj_cubic.html"><span class="doc">lj/cubic (go)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut (cgikot)</span></a></td>
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut (gikot)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/cut (cgko)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/cut (gko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/debye (cgko)</span></a></td>
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/debye (gko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/dsf (gko)</span></a></td>
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/dsf (gko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/long (cgikot)</span></a></td>
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/long (gikot)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/long/cs</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/long/cs</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/msm (go)</span></a></td>
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/coul/msm (go)</span></a></td>
|
||||||
@ -1123,17 +1123,17 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/tip4p/cut (o)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/tip4p/cut (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/tip4p/long (ot)</span></a></td>
|
<td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut/tip4p/long (ot)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand (cgko)</span></a></td>
|
<td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand (gko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_gromacs.html"><span class="doc">lj/gromacs (cgko)</span></a></td>
|
<td><a class="reference internal" href="pair_gromacs.html"><span class="doc">lj/gromacs (gko)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_gromacs.html"><span class="doc">lj/gromacs/coul/gromacs (cko)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_gromacs.html"><span class="doc">lj/gromacs/coul/gromacs (ko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj_long.html"><span class="doc">lj/long/coul/long (o)</span></a></td>
|
<td><a class="reference internal" href="pair_lj_long.html"><span class="doc">lj/long/coul/long (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/long/dipole/long</span></a></td>
|
<td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/long/dipole/long</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj_long.html"><span class="doc">lj/long/tip4p/long</span></a></td>
|
<td><a class="reference internal" href="pair_lj_long.html"><span class="doc">lj/long/tip4p/long</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_lj_smooth.html"><span class="doc">lj/smooth (co)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj_smooth.html"><span class="doc">lj/smooth (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj_smooth_linear.html"><span class="doc">lj/smooth/linear (o)</span></a></td>
|
<td><a class="reference internal" href="pair_lj_smooth_linear.html"><span class="doc">lj/smooth/linear (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lj96.html"><span class="doc">lj96/cut (cgo)</span></a></td>
|
<td><a class="reference internal" href="pair_lj96.html"><span class="doc">lj96/cut (go)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate (o)</span></a></td>
|
<td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate/poly (o)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate/poly (o)</span></a></td>
|
||||||
@ -1142,7 +1142,7 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="pair_meam.html"><span class="doc">meam (o)</span></a></td>
|
<td><a class="reference internal" href="pair_meam.html"><span class="doc">meam (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_mie.html"><span class="doc">mie/cut (o)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_mie.html"><span class="doc">mie/cut (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_morse.html"><span class="doc">morse (cgot)</span></a></td>
|
<td><a class="reference internal" href="pair_morse.html"><span class="doc">morse (got)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_nb3b_harmonic.html"><span class="doc">nb3b/harmonic (o)</span></a></td>
|
<td><a class="reference internal" href="pair_nb3b_harmonic.html"><span class="doc">nb3b/harmonic (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_nm.html"><span class="doc">nm/cut (o)</span></a></td>
|
<td><a class="reference internal" href="pair_nm.html"><span class="doc">nm/cut (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
@ -1161,9 +1161,9 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="pair_snap.html"><span class="doc">snap</span></a></td>
|
<td><a class="reference internal" href="pair_snap.html"><span class="doc">snap</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_soft.html"><span class="doc">soft (go)</span></a></td>
|
<td><a class="reference internal" href="pair_soft.html"><span class="doc">soft (go)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="pair_sw.html"><span class="doc">sw (cgkio)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="pair_sw.html"><span class="doc">sw (gkio)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_table.html"><span class="doc">table (gko)</span></a></td>
|
<td><a class="reference internal" href="pair_table.html"><span class="doc">table (gko)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_tersoff.html"><span class="doc">tersoff (cgkio)</span></a></td>
|
<td><a class="reference internal" href="pair_tersoff.html"><span class="doc">tersoff (gkio)</span></a></td>
|
||||||
<td><a class="reference internal" href="pair_tersoff_mod.html"><span class="doc">tersoff/mod (gko)</span></a></td>
|
<td><a class="reference internal" href="pair_tersoff_mod.html"><span class="doc">tersoff/mod (gko)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="pair_tersoff_zbl.html"><span class="doc">tersoff/zbl (gko)</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="pair_tersoff_zbl.html"><span class="doc">tersoff/zbl (gko)</span></a></td>
|
||||||
@ -1258,7 +1258,7 @@ if <a class="reference internal" href="Section_start.html#start-3"><span class="
|
|||||||
potentials. Click on the style itself for a full description. Some
|
potentials. Click on the style itself for a full description. Some
|
||||||
of the styles have accelerated versions, which can be used if LAMMPS
|
of the styles have accelerated versions, which can be used if LAMMPS
|
||||||
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. 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.</p>
|
KOKKOS, o = USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1306,8 +1306,8 @@ if <a class="reference internal" href="Section_start.html#start-3"><span class="
|
|||||||
angle potentials. Click on the style itself for a full description.
|
angle potentials. Click on the style itself for a full description.
|
||||||
Some of the styles have accelerated versions, which can be used if
|
Some of the styles have accelerated versions, which can be used if
|
||||||
LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. 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 =
|
||||||
KOKKOS, o = USER-OMP, t = OPT.</p>
|
USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
<col width="27%" />
|
<col width="27%" />
|
||||||
@ -1363,8 +1363,8 @@ if <a class="reference internal" href="Section_start.html#start-3"><span class="
|
|||||||
of dihedral potentials. Click on the style itself for a full
|
of dihedral potentials. Click on the style itself for a full
|
||||||
description. Some of the styles have accelerated versions, which can
|
description. Some of the styles have accelerated versions, which can
|
||||||
be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. 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 =
|
||||||
KOKKOS, o = USER-OMP, t = OPT.</p>
|
USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
<col width="22%" />
|
<col width="22%" />
|
||||||
@ -1420,8 +1420,8 @@ used if <a class="reference internal" href="Section_start.html#start-3"><span cl
|
|||||||
of improper potentials. Click on the style itself for a full
|
of improper potentials. Click on the style itself for a full
|
||||||
description. Some of the styles have accelerated versions, which can
|
description. Some of the styles have accelerated versions, which can
|
||||||
be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. 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 =
|
||||||
KOKKOS, o = USER-OMP, t = OPT.</p>
|
USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
<col width="22%" />
|
<col width="22%" />
|
||||||
@ -1467,8 +1467,8 @@ used if <a class="reference internal" href="Section_start.html#start-3"><span cl
|
|||||||
Kspace solvers. Click on the style itself for a full description.
|
Kspace solvers. Click on the style itself for a full description.
|
||||||
Some of the styles have accelerated versions, which can be used if
|
Some of the styles have accelerated versions, which can be used if
|
||||||
LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. This is indicated by additional
|
LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><span class="doc">appropriate accelerated package</span></a>. 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 =
|
||||||
KOKKOS, o = USER-OMP, t = OPT.</p>
|
USER-OMP, t = OPT.</p>
|
||||||
<table border="1" class="docutils">
|
<table border="1" class="docutils">
|
||||||
<colgroup>
|
<colgroup>
|
||||||
<col width="25%" />
|
<col width="25%" />
|
||||||
@ -1482,7 +1482,7 @@ KOKKOS, o = USER-OMP, t = OPT.</p>
|
|||||||
<td><a class="reference internal" href="kspace_style.html"><span class="doc">msm (o)</span></a></td>
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">msm (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="kspace_style.html"><span class="doc">msm/cg (o)</span></a></td>
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">msm/cg (o)</span></a></td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm (cgo)</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm (go)</span></a></td>
|
||||||
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/cg (o)</span></a></td>
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/cg (o)</span></a></td>
|
||||||
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/disp</span></a></td>
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/disp</span></a></td>
|
||||||
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/disp/tip4p</span></a></td>
|
<td><a class="reference internal" href="kspace_style.html"><span class="doc">pppm/disp/tip4p</span></a></td>
|
||||||
|
|||||||
@ -201,106 +201,103 @@ longer times, e.g. to measure a particular quantity.</p>
|
|||||||
<tr class="row-odd"><td>crack</td>
|
<tr class="row-odd"><td>crack</td>
|
||||||
<td>crack propagation in a 2d solid</td>
|
<td>crack propagation in a 2d solid</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>cuda</td>
|
<tr class="row-even"><td>deposit</td>
|
||||||
<td>use of the USER-CUDA package for GPU acceleration</td>
|
|
||||||
</tr>
|
|
||||||
<tr class="row-odd"><td>deposit</td>
|
|
||||||
<td>deposit atoms and molecules on a surface</td>
|
<td>deposit atoms and molecules on a surface</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>dipole</td>
|
<tr class="row-odd"><td>dipole</td>
|
||||||
<td>point dipolar particles, 2d system</td>
|
<td>point dipolar particles, 2d system</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>dreiding</td>
|
<tr class="row-even"><td>dreiding</td>
|
||||||
<td>methanol via Dreiding FF</td>
|
<td>methanol via Dreiding FF</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>eim</td>
|
<tr class="row-odd"><td>eim</td>
|
||||||
<td>NaCl using the EIM potential</td>
|
<td>NaCl using the EIM potential</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>ellipse</td>
|
<tr class="row-even"><td>ellipse</td>
|
||||||
<td>ellipsoidal particles in spherical solvent, 2d system</td>
|
<td>ellipsoidal particles in spherical solvent, 2d system</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>flow</td>
|
<tr class="row-odd"><td>flow</td>
|
||||||
<td>Couette and Poiseuille flow in a 2d channel</td>
|
<td>Couette and Poiseuille flow in a 2d channel</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>friction</td>
|
<tr class="row-even"><td>friction</td>
|
||||||
<td>frictional contact of spherical asperities between 2d surfaces</td>
|
<td>frictional contact of spherical asperities between 2d surfaces</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>hugoniostat</td>
|
<tr class="row-odd"><td>hugoniostat</td>
|
||||||
<td>Hugoniostat shock dynamics</td>
|
<td>Hugoniostat shock dynamics</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>indent</td>
|
<tr class="row-even"><td>indent</td>
|
||||||
<td>spherical indenter into a 2d solid</td>
|
<td>spherical indenter into a 2d solid</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>kim</td>
|
<tr class="row-odd"><td>kim</td>
|
||||||
<td>use of potentials in Knowledge Base for Interatomic Models (KIM)</td>
|
<td>use of potentials in Knowledge Base for Interatomic Models (KIM)</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>meam</td>
|
<tr class="row-even"><td>meam</td>
|
||||||
<td>MEAM test for SiC and shear (same as shear examples)</td>
|
<td>MEAM test for SiC and shear (same as shear examples)</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>melt</td>
|
<tr class="row-odd"><td>melt</td>
|
||||||
<td>rapid melt of 3d LJ system</td>
|
<td>rapid melt of 3d LJ system</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>micelle</td>
|
<tr class="row-even"><td>micelle</td>
|
||||||
<td>self-assembly of small lipid-like molecules into 2d bilayers</td>
|
<td>self-assembly of small lipid-like molecules into 2d bilayers</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>min</td>
|
<tr class="row-odd"><td>min</td>
|
||||||
<td>energy minimization of 2d LJ melt</td>
|
<td>energy minimization of 2d LJ melt</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>msst</td>
|
<tr class="row-even"><td>msst</td>
|
||||||
<td>MSST shock dynamics</td>
|
<td>MSST shock dynamics</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>nb3b</td>
|
<tr class="row-odd"><td>nb3b</td>
|
||||||
<td>use of nonbonded 3-body harmonic pair style</td>
|
<td>use of nonbonded 3-body harmonic pair style</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>neb</td>
|
<tr class="row-even"><td>neb</td>
|
||||||
<td>nudged elastic band (NEB) calculation for barrier finding</td>
|
<td>nudged elastic band (NEB) calculation for barrier finding</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>nemd</td>
|
<tr class="row-odd"><td>nemd</td>
|
||||||
<td>non-equilibrium MD of 2d sheared system</td>
|
<td>non-equilibrium MD of 2d sheared system</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>obstacle</td>
|
<tr class="row-even"><td>obstacle</td>
|
||||||
<td>flow around two voids in a 2d channel</td>
|
<td>flow around two voids in a 2d channel</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>peptide</td>
|
<tr class="row-odd"><td>peptide</td>
|
||||||
<td>dynamics of a small solvated peptide chain (5-mer)</td>
|
<td>dynamics of a small solvated peptide chain (5-mer)</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>peri</td>
|
<tr class="row-even"><td>peri</td>
|
||||||
<td>Peridynamic model of cylinder impacted by indenter</td>
|
<td>Peridynamic model of cylinder impacted by indenter</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>pour</td>
|
<tr class="row-odd"><td>pour</td>
|
||||||
<td>pouring of granular particles into a 3d box, then chute flow</td>
|
<td>pouring of granular particles into a 3d box, then chute flow</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>prd</td>
|
<tr class="row-even"><td>prd</td>
|
||||||
<td>parallel replica dynamics of vacancy diffusion in bulk Si</td>
|
<td>parallel replica dynamics of vacancy diffusion in bulk Si</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>python</td>
|
<tr class="row-odd"><td>python</td>
|
||||||
<td>using embedded Python in a LAMMPS input script</td>
|
<td>using embedded Python in a LAMMPS input script</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>qeq</td>
|
<tr class="row-even"><td>qeq</td>
|
||||||
<td>use of the QEQ package for charge equilibration</td>
|
<td>use of the QEQ package for charge equilibration</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>reax</td>
|
<tr class="row-odd"><td>reax</td>
|
||||||
<td>RDX and TATB models using the ReaxFF</td>
|
<td>RDX and TATB models using the ReaxFF</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>rigid</td>
|
<tr class="row-even"><td>rigid</td>
|
||||||
<td>rigid bodies modeled as independent or coupled</td>
|
<td>rigid bodies modeled as independent or coupled</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>shear</td>
|
<tr class="row-odd"><td>shear</td>
|
||||||
<td>sideways shear applied to 2d solid, with and without a void</td>
|
<td>sideways shear applied to 2d solid, with and without a void</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>snap</td>
|
<tr class="row-even"><td>snap</td>
|
||||||
<td>NVE dynamics for BCC tantalum crystal using SNAP potential</td>
|
<td>NVE dynamics for BCC tantalum crystal using SNAP potential</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>srd</td>
|
<tr class="row-odd"><td>srd</td>
|
||||||
<td>stochastic rotation dynamics (SRD) particles as solvent</td>
|
<td>stochastic rotation dynamics (SRD) particles as solvent</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>streitz</td>
|
<tr class="row-even"><td>streitz</td>
|
||||||
<td>use of Streitz/Mintmire potential with charge equilibration</td>
|
<td>use of Streitz/Mintmire potential with charge equilibration</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td>tad</td>
|
<tr class="row-odd"><td>tad</td>
|
||||||
<td>temperature-accelerated dynamics of vacancy diffusion in bulk Si</td>
|
<td>temperature-accelerated dynamics of vacancy diffusion in bulk Si</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td>vashishta</td>
|
<tr class="row-even"><td>vashishta</td>
|
||||||
<td>use of the Vashishta potential</td>
|
<td>use of the Vashishta potential</td>
|
||||||
</tr>
|
</tr>
|
||||||
</tbody>
|
</tbody>
|
||||||
|
|||||||
@ -116,30 +116,29 @@
|
|||||||
<li class="toctree-l3"><a class="reference internal" href="#user-awpmd-package">4.2.2. USER-AWPMD package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-awpmd-package">4.2.2. USER-AWPMD package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-cg-cmm-package">4.2.3. USER-CG-CMM package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-cg-cmm-package">4.2.3. USER-CG-CMM package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-colvars-package">4.2.4. USER-COLVARS package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-colvars-package">4.2.4. USER-COLVARS package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-cuda-package">4.2.5. USER-CUDA package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-diffraction-package">4.2.5. USER-DIFFRACTION package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-diffraction-package">4.2.6. USER-DIFFRACTION package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-dpd-package">4.2.6. USER-DPD package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-dpd-package">4.2.7. USER-DPD package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-drude-package">4.2.7. USER-DRUDE package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-drude-package">4.2.8. USER-DRUDE package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-eff-package">4.2.8. USER-EFF package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-eff-package">4.2.9. USER-EFF package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-fep-package">4.2.9. USER-FEP package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-fep-package">4.2.10. USER-FEP package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-h5md-package">4.2.10. USER-H5MD package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-h5md-package">4.2.11. USER-H5MD package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-intel-package">4.2.11. USER-INTEL package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-intel-package">4.2.12. USER-INTEL package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-lb-package">4.2.12. USER-LB package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-lb-package">4.2.13. USER-LB package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-mgpt-package">4.2.13. USER-MGPT package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-mgpt-package">4.2.14. USER-MGPT package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-misc-package">4.2.14. USER-MISC package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-misc-package">4.2.15. USER-MISC package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-manifold-package">4.2.15. USER-MANIFOLD package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-manifold-package">4.2.16. USER-MANIFOLD package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-molfile-package">4.2.16. USER-MOLFILE package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-molfile-package">4.2.17. USER-MOLFILE package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-omp-package">4.2.17. USER-OMP package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-omp-package">4.2.18. USER-OMP package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-phonon-package">4.2.18. USER-PHONON package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-phonon-package">4.2.19. USER-PHONON package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-qmmm-package">4.2.19. USER-QMMM package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-qmmm-package">4.2.20. USER-QMMM package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-qtb-package">4.2.20. USER-QTB package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-qtb-package">4.2.21. USER-QTB package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-quip-package">4.2.21. USER-QUIP package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-quip-package">4.2.22. USER-QUIP package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-reaxc-package">4.2.22. USER-REAXC package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-reaxc-package">4.2.23. USER-REAXC package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-smd-package">4.2.23. USER-SMD package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-smd-package">4.2.24. USER-SMD package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-smtbq-package">4.2.24. USER-SMTBQ package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-smtbq-package">4.2.25. USER-SMTBQ package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-sph-package">4.2.25. USER-SPH package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-sph-package">4.2.26. USER-SPH package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-tally-package">4.2.26. USER-TALLY package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-tally-package">4.2.27. USER-TALLY package</a></li>
|
<li class="toctree-l3"><a class="reference internal" href="#user-vtk-package">4.2.27. USER-VTK package</a></li>
|
||||||
<li class="toctree-l3"><a class="reference internal" href="#user-vtk-package">4.2.28. USER-VTK package</a></li>
|
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -494,7 +493,7 @@ name links to a sub-section below with more details.</p>
|
|||||||
<td>python</td>
|
<td>python</td>
|
||||||
<td>lib/python</td>
|
<td>lib/python</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="Section_tools.html#reax"><span class="std std-ref">REAX</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#reax"><span class="std std-ref">REAX</span></a></td>
|
||||||
<td>ReaxFF potential</td>
|
<td>ReaxFF potential</td>
|
||||||
<td>Aidan Thompson (Sandia)</td>
|
<td>Aidan Thompson (Sandia)</td>
|
||||||
<td><a class="reference internal" href="pair_reax.html"><span class="doc">pair_style reax</span></a></td>
|
<td><a class="reference internal" href="pair_reax.html"><span class="doc">pair_style reax</span></a></td>
|
||||||
@ -802,8 +801,8 @@ dipole models with short-range or long-range interactions.</p>
|
|||||||
Coulombic solver for NVIDIA GPUs. All of them have a “gpu” in their
|
Coulombic solver for NVIDIA GPUs. All of them have a “gpu” in their
|
||||||
style name. <a class="reference internal" href="accelerate_gpu.html"><span class="doc">Section accelerate gpu</span></a> gives
|
style name. <a class="reference internal" href="accelerate_gpu.html"><span class="doc">Section accelerate gpu</span></a> gives
|
||||||
details of what hardware and Cuda software is required on your system,
|
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
|
and how to build and use this package. See the KOKKOS package, which
|
||||||
packages, which also have GPU-enabled styles.</p>
|
also has GPU-enabled styles.</p>
|
||||||
<p>Building LAMMPS with the GPU package requires first building the GPU
|
<p>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.
|
library itself, which is a set of C and Cuda files in lib/gpu.
|
||||||
Details of how to do this are in lib/gpu/README. As illustrated
|
Details of how to do this are in lib/gpu/README. As illustrated
|
||||||
@ -910,9 +909,8 @@ which run with the Kokkos library to provide optimization for
|
|||||||
multicore CPUs (via OpenMP), NVIDIA GPUs, or the Intel Xeon Phi (in
|
multicore CPUs (via OpenMP), NVIDIA GPUs, or the Intel Xeon Phi (in
|
||||||
native mode). All of them have a “kk” in their style name. <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">Section accelerate kokkos</span></a> gives details of what
|
native mode). All of them have a “kk” in their style name. <a class="reference internal" href="accelerate_kokkos.html"><span class="doc">Section accelerate kokkos</span></a> gives details of what
|
||||||
hardware and software is required on your system, and how to build and
|
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
|
use this package. See the GPU, OPT, USER-INTEL, USER-OMP packages,
|
||||||
packages, which also provide optimizations for the same range of
|
which also provide optimizations for the same range of hardware.</p>
|
||||||
hardware.</p>
|
|
||||||
<p>Building with the KOKKOS package requires choosing which of 3 hardware
|
<p>Building with the KOKKOS package requires choosing which of 3 hardware
|
||||||
options you are optimizing for: CPU acceleration via OpenMP, GPU
|
options you are optimizing for: CPU acceleration via OpenMP, GPU
|
||||||
acceleration, or Intel Xeon Phi. (You can build multiple times to
|
acceleration, or Intel Xeon Phi. (You can build multiple times to
|
||||||
@ -1611,18 +1609,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
<td><a class="reference external" href="colvars">colvars</a></td>
|
<td><a class="reference external" href="colvars">colvars</a></td>
|
||||||
<td>lib/colvars</td>
|
<td>lib/colvars</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-cuda"><span class="std std-ref">USER-CUDA</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-diffraction"><span class="std std-ref">USER-DIFFRACTION</span></a></td>
|
||||||
<td>NVIDIA GPU styles</td>
|
|
||||||
<td>Christian Trott (U Tech Ilmenau)</td>
|
|
||||||
<td><a class="reference internal" href="accelerate_cuda.html"><span class="doc">Section accelerate</span></a></td>
|
|
||||||
<td>USER/cuda</td>
|
|
||||||
<td><ul class="first last simple">
|
|
||||||
<li></li>
|
|
||||||
</ul>
|
|
||||||
</td>
|
|
||||||
<td>lib/cuda</td>
|
|
||||||
</tr>
|
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-diffraction"><span class="std std-ref">USER-DIFFRACTION</span></a></td>
|
|
||||||
<td>virutal x-ray and electron diffraction</td>
|
<td>virutal x-ray and electron diffraction</td>
|
||||||
<td>Shawn Coleman (ARL)</td>
|
<td>Shawn Coleman (ARL)</td>
|
||||||
<td><a class="reference internal" href="compute_xrd.html"><span class="doc">compute xrd</span></a></td>
|
<td><a class="reference internal" href="compute_xrd.html"><span class="doc">compute xrd</span></a></td>
|
||||||
@ -1636,7 +1623,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-dpd"><span class="std std-ref">USER-DPD</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-dpd"><span class="std std-ref">USER-DPD</span></a></td>
|
||||||
<td>dissipative particle dynamics (DPD)</td>
|
<td>dissipative particle dynamics (DPD)</td>
|
||||||
<td>Larentzos & Mattox & Brennan (5)</td>
|
<td>Larentzos & Mattox & Brennan (5)</td>
|
||||||
<td>src/USER-DPD/README</td>
|
<td>src/USER-DPD/README</td>
|
||||||
@ -1650,7 +1637,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-drude"><span class="std std-ref">USER-DRUDE</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-drude"><span class="std std-ref">USER-DRUDE</span></a></td>
|
||||||
<td>Drude oscillators</td>
|
<td>Drude oscillators</td>
|
||||||
<td>Dequidt & Devemy & Padua (3)</td>
|
<td>Dequidt & Devemy & Padua (3)</td>
|
||||||
<td><a class="reference internal" href="tutorial_drude.html"><span class="doc">tutorial</span></a></td>
|
<td><a class="reference internal" href="tutorial_drude.html"><span class="doc">tutorial</span></a></td>
|
||||||
@ -1664,7 +1651,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-eff"><span class="std std-ref">USER-EFF</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-eff"><span class="std std-ref">USER-EFF</span></a></td>
|
||||||
<td>electron force field</td>
|
<td>electron force field</td>
|
||||||
<td>Andres Jaramillo-Botero (Caltech)</td>
|
<td>Andres Jaramillo-Botero (Caltech)</td>
|
||||||
<td><a class="reference internal" href="pair_eff.html"><span class="doc">pair_style eff/cut</span></a></td>
|
<td><a class="reference internal" href="pair_eff.html"><span class="doc">pair_style eff/cut</span></a></td>
|
||||||
@ -1675,7 +1662,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-fep"><span class="std std-ref">USER-FEP</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-fep"><span class="std std-ref">USER-FEP</span></a></td>
|
||||||
<td>free energy perturbation</td>
|
<td>free energy perturbation</td>
|
||||||
<td>Agilio Padua (U Blaise Pascal Clermont-Ferrand)</td>
|
<td>Agilio Padua (U Blaise Pascal Clermont-Ferrand)</td>
|
||||||
<td><a class="reference internal" href="compute_fep.html"><span class="doc">compute fep</span></a></td>
|
<td><a class="reference internal" href="compute_fep.html"><span class="doc">compute fep</span></a></td>
|
||||||
@ -1689,7 +1676,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-h5md"><span class="std std-ref">USER-H5MD</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-h5md"><span class="std std-ref">USER-H5MD</span></a></td>
|
||||||
<td>dump output via HDF5</td>
|
<td>dump output via HDF5</td>
|
||||||
<td>Pierre de Buyl (KU Leuven)</td>
|
<td>Pierre de Buyl (KU Leuven)</td>
|
||||||
<td><a class="reference internal" href="dump_h5md.html"><span class="doc">dump h5md</span></a></td>
|
<td><a class="reference internal" href="dump_h5md.html"><span class="doc">dump h5md</span></a></td>
|
||||||
@ -1703,7 +1690,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</td>
|
</td>
|
||||||
<td>lib/h5md</td>
|
<td>lib/h5md</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-intel"><span class="std std-ref">USER-INTEL</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-intel"><span class="std std-ref">USER-INTEL</span></a></td>
|
||||||
<td>Vectorized CPU and Intel(R) coprocessor styles</td>
|
<td>Vectorized CPU and Intel(R) coprocessor styles</td>
|
||||||
<td><ol class="first last upperalpha simple" start="23">
|
<td><ol class="first last upperalpha simple" start="23">
|
||||||
<li>Michael Brown (Intel)</li>
|
<li>Michael Brown (Intel)</li>
|
||||||
@ -1720,7 +1707,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-lb"><span class="std std-ref">USER-LB</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-lb"><span class="std std-ref">USER-LB</span></a></td>
|
||||||
<td>Lattice Boltzmann fluid</td>
|
<td>Lattice Boltzmann fluid</td>
|
||||||
<td>Colin Denniston (U Western Ontario)</td>
|
<td>Colin Denniston (U Western Ontario)</td>
|
||||||
<td><a class="reference internal" href="fix_lb_fluid.html"><span class="doc">fix lb/fluid</span></a></td>
|
<td><a class="reference internal" href="fix_lb_fluid.html"><span class="doc">fix lb/fluid</span></a></td>
|
||||||
@ -1734,7 +1721,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-mgpt"><span class="std std-ref">USER-MGPT</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-mgpt"><span class="std std-ref">USER-MGPT</span></a></td>
|
||||||
<td>fast MGPT multi-ion potentials</td>
|
<td>fast MGPT multi-ion potentials</td>
|
||||||
<td>Tomas Oppelstrup & John Moriarty (LLNL)</td>
|
<td>Tomas Oppelstrup & John Moriarty (LLNL)</td>
|
||||||
<td><a class="reference internal" href="pair_mgpt.html"><span class="doc">pair_style mgpt</span></a></td>
|
<td><a class="reference internal" href="pair_mgpt.html"><span class="doc">pair_style mgpt</span></a></td>
|
||||||
@ -1748,7 +1735,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-misc"><span class="std std-ref">USER-MISC</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-misc"><span class="std std-ref">USER-MISC</span></a></td>
|
||||||
<td>single-file contributions</td>
|
<td>single-file contributions</td>
|
||||||
<td>USER-MISC/README</td>
|
<td>USER-MISC/README</td>
|
||||||
<td>USER-MISC/README</td>
|
<td>USER-MISC/README</td>
|
||||||
@ -1765,7 +1752,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-manifold"><span class="std std-ref">USER-MANIFOLD</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-manifold"><span class="std std-ref">USER-MANIFOLD</span></a></td>
|
||||||
<td>motion on 2d surface</td>
|
<td>motion on 2d surface</td>
|
||||||
<td>Stefan Paquay (Eindhoven U of Technology)</td>
|
<td>Stefan Paquay (Eindhoven U of Technology)</td>
|
||||||
<td><a class="reference internal" href="fix_manifoldforce.html"><span class="doc">fix manifoldforce</span></a></td>
|
<td><a class="reference internal" href="fix_manifoldforce.html"><span class="doc">fix manifoldforce</span></a></td>
|
||||||
@ -1776,7 +1763,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-molfile"><span class="std std-ref">USER-MOLFILE</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-molfile"><span class="std std-ref">USER-MOLFILE</span></a></td>
|
||||||
<td><a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> molfile plug-ins</td>
|
<td><a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> molfile plug-ins</td>
|
||||||
<td>Axel Kohlmeyer (Temple U)</td>
|
<td>Axel Kohlmeyer (Temple U)</td>
|
||||||
<td><a class="reference internal" href="dump_molfile.html"><span class="doc">dump molfile</span></a></td>
|
<td><a class="reference internal" href="dump_molfile.html"><span class="doc">dump molfile</span></a></td>
|
||||||
@ -1790,7 +1777,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</td>
|
</td>
|
||||||
<td>VMD-MOLFILE</td>
|
<td>VMD-MOLFILE</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-omp"><span class="std std-ref">USER-OMP</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-omp"><span class="std std-ref">USER-OMP</span></a></td>
|
||||||
<td>OpenMP threaded styles</td>
|
<td>OpenMP threaded styles</td>
|
||||||
<td>Axel Kohlmeyer (Temple U)</td>
|
<td>Axel Kohlmeyer (Temple U)</td>
|
||||||
<td><a class="reference internal" href="accelerate_omp.html"><span class="doc">Section accelerate</span></a></td>
|
<td><a class="reference internal" href="accelerate_omp.html"><span class="doc">Section accelerate</span></a></td>
|
||||||
@ -1807,7 +1794,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-phonon"><span class="std std-ref">USER-PHONON</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-phonon"><span class="std std-ref">USER-PHONON</span></a></td>
|
||||||
<td>phonon dynamical matrix</td>
|
<td>phonon dynamical matrix</td>
|
||||||
<td>Ling-Ti Kong (Shanghai Jiao Tong U)</td>
|
<td>Ling-Ti Kong (Shanghai Jiao Tong U)</td>
|
||||||
<td><a class="reference internal" href="fix_phonon.html"><span class="doc">fix phonon</span></a></td>
|
<td><a class="reference internal" href="fix_phonon.html"><span class="doc">fix phonon</span></a></td>
|
||||||
@ -1821,7 +1808,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-qmmm"><span class="std std-ref">USER-QMMM</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-qmmm"><span class="std std-ref">USER-QMMM</span></a></td>
|
||||||
<td>QM/MM coupling</td>
|
<td>QM/MM coupling</td>
|
||||||
<td>Axel Kohlmeyer (Temple U)</td>
|
<td>Axel Kohlmeyer (Temple U)</td>
|
||||||
<td><a class="reference internal" href="fix_qmmm.html"><span class="doc">fix qmmm</span></a></td>
|
<td><a class="reference internal" href="fix_qmmm.html"><span class="doc">fix qmmm</span></a></td>
|
||||||
@ -1832,7 +1819,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</td>
|
</td>
|
||||||
<td>lib/qmmm</td>
|
<td>lib/qmmm</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-qtb"><span class="std std-ref">USER-QTB</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-qtb"><span class="std std-ref">USER-QTB</span></a></td>
|
||||||
<td>quantum nuclear effects</td>
|
<td>quantum nuclear effects</td>
|
||||||
<td>Yuan Shen (Stanford)</td>
|
<td>Yuan Shen (Stanford)</td>
|
||||||
<td><a class="reference internal" href="fix_qtb.html"><span class="doc">fix qtb</span></a> <a class="reference internal" href="fix_qbmsst.html"><span class="doc">fix qbmsst</span></a></td>
|
<td><a class="reference internal" href="fix_qtb.html"><span class="doc">fix qtb</span></a> <a class="reference internal" href="fix_qbmsst.html"><span class="doc">fix qbmsst</span></a></td>
|
||||||
@ -1846,7 +1833,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-quip"><span class="std std-ref">USER-QUIP</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-quip"><span class="std std-ref">USER-QUIP</span></a></td>
|
||||||
<td>QUIP/libatoms interface</td>
|
<td>QUIP/libatoms interface</td>
|
||||||
<td>Albert Bartok-Partay (U Cambridge)</td>
|
<td>Albert Bartok-Partay (U Cambridge)</td>
|
||||||
<td><a class="reference internal" href="pair_quip.html"><span class="doc">pair_style quip</span></a></td>
|
<td><a class="reference internal" href="pair_quip.html"><span class="doc">pair_style quip</span></a></td>
|
||||||
@ -1857,7 +1844,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</td>
|
</td>
|
||||||
<td>lib/quip</td>
|
<td>lib/quip</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-reaxc"><span class="std std-ref">USER-REAXC</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-reaxc"><span class="std std-ref">USER-REAXC</span></a></td>
|
||||||
<td>C version of ReaxFF</td>
|
<td>C version of ReaxFF</td>
|
||||||
<td>Metin Aktulga (LBNL)</td>
|
<td>Metin Aktulga (LBNL)</td>
|
||||||
<td><a class="reference internal" href="pair_reax_c.html"><span class="doc">pair_style reaxc</span></a></td>
|
<td><a class="reference internal" href="pair_reax_c.html"><span class="doc">pair_style reaxc</span></a></td>
|
||||||
@ -1871,7 +1858,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-smd"><span class="std std-ref">USER-SMD</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-smd"><span class="std std-ref">USER-SMD</span></a></td>
|
||||||
<td>smoothed Mach dynamics</td>
|
<td>smoothed Mach dynamics</td>
|
||||||
<td>Georg Ganzenmuller (EMI)</td>
|
<td>Georg Ganzenmuller (EMI)</td>
|
||||||
<td><a class="reference external" href="PDF/SMD_LAMMPS_userguide.pdf">userguide.pdf</a></td>
|
<td><a class="reference external" href="PDF/SMD_LAMMPS_userguide.pdf">userguide.pdf</a></td>
|
||||||
@ -1885,7 +1872,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-smtbq"><span class="std std-ref">USER-SMTBQ</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-smtbq"><span class="std std-ref">USER-SMTBQ</span></a></td>
|
||||||
<td>Second Moment Tight Binding - QEq potential</td>
|
<td>Second Moment Tight Binding - QEq potential</td>
|
||||||
<td>Salles & Maras & Politano & Tetot (4)</td>
|
<td>Salles & Maras & Politano & Tetot (4)</td>
|
||||||
<td><a class="reference internal" href="pair_smtbq.html"><span class="doc">pair_style smtbq</span></a></td>
|
<td><a class="reference internal" href="pair_smtbq.html"><span class="doc">pair_style smtbq</span></a></td>
|
||||||
@ -1899,7 +1886,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-sph"><span class="std std-ref">USER-SPH</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-sph"><span class="std std-ref">USER-SPH</span></a></td>
|
||||||
<td>smoothed particle hydrodynamics</td>
|
<td>smoothed particle hydrodynamics</td>
|
||||||
<td>Georg Ganzenmuller (EMI)</td>
|
<td>Georg Ganzenmuller (EMI)</td>
|
||||||
<td><a class="reference external" href="PDF/SPH_LAMMPS_userguide.pdf">userguide.pdf</a></td>
|
<td><a class="reference external" href="PDF/SPH_LAMMPS_userguide.pdf">userguide.pdf</a></td>
|
||||||
@ -1910,7 +1897,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td><a class="reference internal" href="#user-tally"><span class="std std-ref">USER-TALLY</span></a></td>
|
<tr class="row-odd"><td><a class="reference internal" href="#user-tally"><span class="std std-ref">USER-TALLY</span></a></td>
|
||||||
<td>Pairwise tallied computes</td>
|
<td>Pairwise tallied computes</td>
|
||||||
<td>Axel Kohlmeyer (Temple U)</td>
|
<td>Axel Kohlmeyer (Temple U)</td>
|
||||||
<td><span class="xref doc">compute</span></td>
|
<td><span class="xref doc">compute</span></td>
|
||||||
@ -1924,7 +1911,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</ul>
|
</ul>
|
||||||
</td>
|
</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-odd"><td><a class="reference internal" href="#user-vtk"><span class="std std-ref">USER-VTK</span></a></td>
|
<tr class="row-even"><td><a class="reference internal" href="#user-vtk"><span class="std std-ref">USER-VTK</span></a></td>
|
||||||
<td>VTK-style dumps</td>
|
<td>VTK-style dumps</td>
|
||||||
<td>Berger and Queteschiner (6)</td>
|
<td>Berger and Queteschiner (6)</td>
|
||||||
<td><span class="xref doc">compute custom/vtk</span></td>
|
<td><span class="xref doc">compute custom/vtk</span></td>
|
||||||
@ -1938,7 +1925,7 @@ src/Make.py -h -voronoi” to see the details.</p>
|
|||||||
</td>
|
</td>
|
||||||
<td>lib/vtk</td>
|
<td>lib/vtk</td>
|
||||||
</tr>
|
</tr>
|
||||||
<tr class="row-even"><td> </td>
|
<tr class="row-odd"><td> </td>
|
||||||
<td> </td>
|
<td> </td>
|
||||||
<td> </td>
|
<td> </td>
|
||||||
<td> </td>
|
<td> </td>
|
||||||
@ -1970,8 +1957,7 @@ command implemented as part of the package, or to additional
|
|||||||
documentation provided within the package.</p>
|
documentation provided within the package.</p>
|
||||||
<p>The “Example” column is a sub-directory in the examples directory of
|
<p>The “Example” column is a sub-directory in the examples directory of
|
||||||
the distribution which has an input script that uses the package.
|
the distribution which has an input script that uses the package.
|
||||||
E.g. “peptide” refers to the examples/peptide directory. USER/cuda
|
E.g. “peptide” refers to the examples/peptide directory.</p>
|
||||||
refers to the examples/USER/cuda directory.</p>
|
|
||||||
<p>The “Library” column lists an external library which must be built
|
<p>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
|
first and which LAMMPS links to when it is built. If it is listed as
|
||||||
lib/package, then the code for the library is under the lib directory
|
lib/package, then the code for the library is under the lib directory
|
||||||
@ -2055,27 +2041,8 @@ Henin (LISM, CNRS, Marseille, France). Contact them directly if you
|
|||||||
have questions.</p>
|
have questions.</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-cuda-package">
|
|
||||||
<span id="user-cuda"></span><h3>4.2.5. USER-CUDA package</h3>
|
|
||||||
<p>This package provides acceleration of various LAMMPS pair styles, fix
|
|
||||||
styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
|
|
||||||
GPUs.</p>
|
|
||||||
<p>See this section of the manual to get started:</p>
|
|
||||||
<p><span class="xref std std-ref">Section_accelerate</span></p>
|
|
||||||
<p>There are example scripts for using this package in
|
|
||||||
examples/USER/cuda.</p>
|
|
||||||
<p>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.</p>
|
|
||||||
<p>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.</p>
|
|
||||||
<p>Examples: examples/accelerate, bench/FERMI, bench/KEPLER</p>
|
|
||||||
<hr class="docutils" />
|
|
||||||
</div>
|
|
||||||
<div class="section" id="user-diffraction-package">
|
<div class="section" id="user-diffraction-package">
|
||||||
<span id="user-diffraction"></span><h3>4.2.6. USER-DIFFRACTION package</h3>
|
<span id="user-diffraction"></span><h3>4.2.5. USER-DIFFRACTION package</h3>
|
||||||
<p>Contents: This packages implements two computes and a fix for
|
<p>Contents: This packages implements two computes and a fix for
|
||||||
calculating x-ray and electron diffraction intensities based on
|
calculating x-ray and electron diffraction intensities based on
|
||||||
kinematic diffraction theory. See src/USER-DIFFRACTION/README for
|
kinematic diffraction theory. See src/USER-DIFFRACTION/README for
|
||||||
@ -2088,7 +2055,7 @@ questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-dpd-package">
|
<div class="section" id="user-dpd-package">
|
||||||
<span id="user-dpd"></span><h3>4.2.7. USER-DPD package</h3>
|
<span id="user-dpd"></span><h3>4.2.6. USER-DPD package</h3>
|
||||||
<p>Contents: DPD stands for dissipative particle dynamics, This package
|
<p>Contents: DPD stands for dissipative particle dynamics, This package
|
||||||
implements DPD for isothermal, isoenergetic, isobaric and isenthalpic
|
implements DPD for isothermal, isoenergetic, isobaric and isenthalpic
|
||||||
conditions. The DPD equations of motion are integrated efficiently
|
conditions. The DPD equations of motion are integrated efficiently
|
||||||
@ -2108,7 +2075,7 @@ directly if you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-drude-package">
|
<div class="section" id="user-drude-package">
|
||||||
<span id="user-drude"></span><h3>4.2.8. USER-DRUDE package</h3>
|
<span id="user-drude"></span><h3>4.2.7. USER-DRUDE package</h3>
|
||||||
<p>Contents: This package contains methods for simulating polarizable
|
<p>Contents: This package contains methods for simulating polarizable
|
||||||
systems using thermalized Drude oscillators. It has computes, fixes,
|
systems using thermalized Drude oscillators. It has computes, fixes,
|
||||||
and pair styles for this purpose. See <a class="reference internal" href="Section_howto.html#howto-27"><span class="std std-ref">Section howto 6.27</span></a> for an overview of how to use the
|
and pair styles for this purpose. See <a class="reference internal" href="Section_howto.html#howto-27"><span class="std std-ref">Section howto 6.27</span></a> for an overview of how to use the
|
||||||
@ -2124,7 +2091,7 @@ Agilio Padua. Contact them directly if you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-eff-package">
|
<div class="section" id="user-eff-package">
|
||||||
<span id="user-eff"></span><h3>4.2.9. USER-EFF package</h3>
|
<span id="user-eff"></span><h3>4.2.8. USER-EFF package</h3>
|
||||||
<p>Contents: EFF stands for electron force field. This package contains
|
<p>Contents: EFF stands for electron force field. This package contains
|
||||||
atom, pair, fix and compute styles which implement the eFF as
|
atom, pair, fix and compute styles which implement the eFF as
|
||||||
described in A. Jaramillo-Botero, J. Su, Q. An, and W.A. Goddard III,
|
described in A. Jaramillo-Botero, J. Su, Q. An, and W.A. Goddard III,
|
||||||
@ -2138,7 +2105,7 @@ wag.caltech.edu). Contact him directly if you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-fep-package">
|
<div class="section" id="user-fep-package">
|
||||||
<span id="user-fep"></span><h3>4.2.10. USER-FEP package</h3>
|
<span id="user-fep"></span><h3>4.2.9. USER-FEP package</h3>
|
||||||
<p>Contents: FEP stands for free energy perturbation. This package
|
<p>Contents: FEP stands for free energy perturbation. This package
|
||||||
provides methods for performing FEP simulations by using a <a class="reference internal" href="fix_adapt_fep.html"><span class="doc">fix adapt/fep</span></a> command with soft-core pair potentials,
|
provides methods for performing FEP simulations by using a <a class="reference internal" href="fix_adapt_fep.html"><span class="doc">fix adapt/fep</span></a> command with soft-core pair potentials,
|
||||||
which have a “soft” in their style name. See src/USER-FEP/README for
|
which have a “soft” in their style name. See src/USER-FEP/README for
|
||||||
@ -2152,7 +2119,7 @@ questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-h5md-package">
|
<div class="section" id="user-h5md-package">
|
||||||
<span id="user-h5md"></span><h3>4.2.11. USER-H5MD package</h3>
|
<span id="user-h5md"></span><h3>4.2.10. USER-H5MD package</h3>
|
||||||
<p>Contents: H5MD stands for HDF5 for MD. <a class="reference external" href="http://www.hdfgroup.org/HDF5/">HDF5</a> is a binary,
|
<p>Contents: H5MD stands for HDF5 for MD. <a class="reference external" href="http://www.hdfgroup.org/HDF5/">HDF5</a> is a binary,
|
||||||
portable, self-describing file format, used by many scientific
|
portable, self-describing file format, used by many scientific
|
||||||
simulations. H5MD is a format for molecular simulations, built on top
|
simulations. H5MD is a format for molecular simulations, built on top
|
||||||
@ -2166,7 +2133,7 @@ directly if you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-intel-package">
|
<div class="section" id="user-intel-package">
|
||||||
<span id="user-intel"></span><h3>4.2.12. USER-INTEL package</h3>
|
<span id="user-intel"></span><h3>4.2.11. USER-INTEL package</h3>
|
||||||
<p>Contents: Dozens of pair, bond, angle, dihedral, and improper styles
|
<p>Contents: Dozens of pair, bond, angle, dihedral, and improper styles
|
||||||
that are optimized for Intel CPUs and the Intel Xeon Phi (in offload
|
that are optimized for Intel CPUs and the Intel Xeon Phi (in offload
|
||||||
mode). All of them have an “intel” in their style name. <a class="reference internal" href="accelerate_intel.html"><span class="doc">Section accelerate intel</span></a> gives details of what hardware
|
mode). All of them have an “intel” in their style name. <a class="reference internal" href="accelerate_intel.html"><span class="doc">Section accelerate intel</span></a> gives details of what hardware
|
||||||
@ -2200,7 +2167,7 @@ your Makefile.machine for CCFLAGS and LINKFLAGS.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-lb-package">
|
<div class="section" id="user-lb-package">
|
||||||
<span id="user-lb"></span><h3>4.2.13. USER-LB package</h3>
|
<span id="user-lb"></span><h3>4.2.12. USER-LB package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a LAMMPS implementation of a background
|
<p>This package contains a LAMMPS implementation of a background
|
||||||
Lattice-Boltzmann fluid, which can be used to model MD particles
|
Lattice-Boltzmann fluid, which can be used to model MD particles
|
||||||
@ -2214,7 +2181,7 @@ Western Ontario. Contact them directly if you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-mgpt-package">
|
<div class="section" id="user-mgpt-package">
|
||||||
<span id="user-mgpt"></span><h3>4.2.14. USER-MGPT package</h3>
|
<span id="user-mgpt"></span><h3>4.2.13. USER-MGPT package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a fast implementation for LAMMPS of
|
<p>This package contains a fast implementation for LAMMPS of
|
||||||
quantum-based MGPT multi-ion potentials. The MGPT or model GPT method
|
quantum-based MGPT multi-ion potentials. The MGPT or model GPT method
|
||||||
@ -2239,7 +2206,7 @@ Contact them directly if you have any questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-misc-package">
|
<div class="section" id="user-misc-package">
|
||||||
<span id="user-misc"></span><h3>4.2.15. USER-MISC package</h3>
|
<span id="user-misc"></span><h3>4.2.14. USER-MISC package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>The files in this package are a potpourri of (mostly) unrelated
|
<p>The files in this package are a potpourri of (mostly) unrelated
|
||||||
features contributed to LAMMPS by users. Each feature is a single
|
features contributed to LAMMPS by users. Each feature is a single
|
||||||
@ -2258,7 +2225,7 @@ about the feature or its coding.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-manifold-package">
|
<div class="section" id="user-manifold-package">
|
||||||
<span id="user-manifold"></span><h3>4.2.16. USER-MANIFOLD package</h3>
|
<span id="user-manifold"></span><h3>4.2.15. USER-MANIFOLD package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a dump molfile command which uses molfile
|
<p>This package contains a dump molfile command which uses molfile
|
||||||
plugins that are bundled with the
|
plugins that are bundled with the
|
||||||
@ -2278,7 +2245,7 @@ Contact him directly if you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-molfile-package">
|
<div class="section" id="user-molfile-package">
|
||||||
<span id="user-molfile"></span><h3>4.2.17. USER-MOLFILE package</h3>
|
<span id="user-molfile"></span><h3>4.2.16. USER-MOLFILE package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a dump molfile command which uses molfile
|
<p>This package contains a dump molfile command which uses molfile
|
||||||
plugins that are bundled with the
|
plugins that are bundled with the
|
||||||
@ -2298,7 +2265,7 @@ application itself.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-omp-package">
|
<div class="section" id="user-omp-package">
|
||||||
<span id="user-omp"></span><h3>4.2.18. USER-OMP package</h3>
|
<span id="user-omp"></span><h3>4.2.17. USER-OMP package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package provides OpenMP multi-threading support and
|
<p>This package provides OpenMP multi-threading support and
|
||||||
other optimizations of various LAMMPS pair styles, dihedral
|
other optimizations of various LAMMPS pair styles, dihedral
|
||||||
@ -2317,7 +2284,7 @@ settings for CCFLAGS and LINKFLAGS.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-phonon-package">
|
<div class="section" id="user-phonon-package">
|
||||||
<span id="user-phonon"></span><h3>4.2.19. USER-PHONON package</h3>
|
<span id="user-phonon"></span><h3>4.2.18. USER-PHONON package</h3>
|
||||||
<p>This package contains a fix phonon command that calculates dynamical
|
<p>This package contains a fix phonon command that calculates dynamical
|
||||||
matrices, which can then be used to compute phonon dispersion
|
matrices, which can then be used to compute phonon dispersion
|
||||||
relations, directly from molecular dynamics simulations.</p>
|
relations, directly from molecular dynamics simulations.</p>
|
||||||
@ -2330,7 +2297,7 @@ if you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-qmmm-package">
|
<div class="section" id="user-qmmm-package">
|
||||||
<span id="user-qmmm"></span><h3>4.2.20. USER-QMMM package</h3>
|
<span id="user-qmmm"></span><h3>4.2.19. USER-QMMM package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package provides a fix qmmm command which allows LAMMPS to be
|
<p>This package provides a fix qmmm command which allows LAMMPS to be
|
||||||
used in a QM/MM simulation, currently only in combination with pw.x
|
used in a QM/MM simulation, currently only in combination with pw.x
|
||||||
@ -2348,7 +2315,7 @@ without changes to LAMMPS itself.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-qtb-package">
|
<div class="section" id="user-qtb-package">
|
||||||
<span id="user-qtb"></span><h3>4.2.21. USER-QTB package</h3>
|
<span id="user-qtb"></span><h3>4.2.20. USER-QTB package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package provides a self-consistent quantum treatment of the
|
<p>This package provides a self-consistent quantum treatment of the
|
||||||
vibrational modes in a classical molecular dynamics simulation. By
|
vibrational modes in a classical molecular dynamics simulation. By
|
||||||
@ -2372,13 +2339,13 @@ have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-quip-package">
|
<div class="section" id="user-quip-package">
|
||||||
<span id="user-quip"></span><h3>4.2.22. USER-QUIP package</h3>
|
<span id="user-quip"></span><h3>4.2.21. USER-QUIP package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>Examples: examples/USER/quip</p>
|
<p>Examples: examples/USER/quip</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-reaxc-package">
|
<div class="section" id="user-reaxc-package">
|
||||||
<span id="user-reaxc"></span><h3>4.2.23. USER-REAXC package</h3>
|
<span id="user-reaxc"></span><h3>4.2.22. USER-REAXC package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package contains a implementation for LAMMPS of the ReaxFF force
|
<p>This package contains a implementation for LAMMPS of the ReaxFF force
|
||||||
field. ReaxFF uses distance-dependent bond-order functions to
|
field. ReaxFF uses distance-dependent bond-order functions to
|
||||||
@ -2408,7 +2375,7 @@ questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-smd-package">
|
<div class="section" id="user-smd-package">
|
||||||
<span id="user-smd"></span><h3>4.2.24. USER-SMD package</h3>
|
<span id="user-smd"></span><h3>4.2.23. USER-SMD package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package implements smoothed Mach dynamics (SMD) in
|
<p>This package implements smoothed Mach dynamics (SMD) in
|
||||||
LAMMPS. Currently, the package has the following features:</p>
|
LAMMPS. Currently, the package has the following features:</p>
|
||||||
@ -2434,7 +2401,7 @@ you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-smtbq-package">
|
<div class="section" id="user-smtbq-package">
|
||||||
<span id="user-smtbq"></span><h3>4.2.25. USER-SMTBQ package</h3>
|
<span id="user-smtbq"></span><h3>4.2.24. USER-SMTBQ package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
<p>This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
|
||||||
potential for the description of ionocovalent bonds in oxides.</p>
|
potential for the description of ionocovalent bonds in oxides.</p>
|
||||||
@ -2450,7 +2417,7 @@ them directly if you have any questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-sph-package">
|
<div class="section" id="user-sph-package">
|
||||||
<span id="user-sph"></span><h3>4.2.26. USER-SPH package</h3>
|
<span id="user-sph"></span><h3>4.2.25. USER-SPH package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>This package implements smoothed particle hydrodynamics (SPH) in
|
<p>This package implements smoothed particle hydrodynamics (SPH) in
|
||||||
LAMMPS. Currently, the package has the following features:</p>
|
LAMMPS. Currently, the package has the following features:</p>
|
||||||
@ -2474,13 +2441,13 @@ you have questions.</p>
|
|||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-tally-package">
|
<div class="section" id="user-tally-package">
|
||||||
<span id="user-tally"></span><h3>4.2.27. USER-TALLY package</h3>
|
<span id="user-tally"></span><h3>4.2.26. USER-TALLY package</h3>
|
||||||
<p>Supporting info:</p>
|
<p>Supporting info:</p>
|
||||||
<p>Examples: examples/USER/tally</p>
|
<p>Examples: examples/USER/tally</p>
|
||||||
<hr class="docutils" />
|
<hr class="docutils" />
|
||||||
</div>
|
</div>
|
||||||
<div class="section" id="user-vtk-package">
|
<div class="section" id="user-vtk-package">
|
||||||
<span id="user-vtk"></span><h3>4.2.28. USER-VTK package</h3>
|
<span id="user-vtk"></span><h3>4.2.27. USER-VTK package</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|||||||
@ -450,10 +450,9 @@ machine or small cluster where you will never run large systems or for
|
|||||||
long time (more than 2 billion atoms, more than 2 billion timesteps).
|
long time (more than 2 billion atoms, more than 2 billion timesteps).
|
||||||
See the <a class="reference internal" href="#start-2-4"><span class="std std-ref">Additional build tips</span></a> section below for more
|
See the <a class="reference internal" href="#start-2-4"><span class="std std-ref">Additional build tips</span></a> section below for more
|
||||||
details on these settings.</p>
|
details on these settings.</p>
|
||||||
<p>Note that two packages, USER-ATC and USER-CUDA are not currently
|
<p>Note that the USER-ATC package is not currently compatible with
|
||||||
compatible with -DLAMMPS_BIGBIG. Also the GPU package requires the
|
-DLAMMPS_BIGBIG. Also the GPU package requires the lib/gpu library to
|
||||||
lib/gpu library to be compiled with the same setting, or the link will
|
be compiled with the same setting, or the link will fail.</p>
|
||||||
fail.</p>
|
|
||||||
<p>The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
|
<p>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
|
MPI version does not recognize “long long” data types. In this case a
|
||||||
“long” data type is likely already 64-bits, in which case this setting
|
“long” data type is likely already 64-bits, in which case this setting
|
||||||
@ -1281,7 +1280,6 @@ more processors or setup a smaller problem.</p>
|
|||||||
which may be used in any order. Either the full word or a one-or-two
|
which may be used in any order. Either the full word or a one-or-two
|
||||||
letter abbreviation can be used:</p>
|
letter abbreviation can be used:</p>
|
||||||
<ul class="simple">
|
<ul class="simple">
|
||||||
<li>-c or -cuda</li>
|
|
||||||
<li>-e or -echo</li>
|
<li>-e or -echo</li>
|
||||||
<li>-h or -help</li>
|
<li>-h or -help</li>
|
||||||
<li>-i or -in</li>
|
<li>-i or -in</li>
|
||||||
@ -1304,16 +1302,6 @@ letter abbreviation can be used:</p>
|
|||||||
</pre></div>
|
</pre></div>
|
||||||
</div>
|
</div>
|
||||||
<p>Here are the details on the options:</p>
|
<p>Here are the details on the options:</p>
|
||||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="o">-</span><span class="n">cuda</span> <span class="n">on</span><span class="o">/</span><span class="n">off</span>
|
|
||||||
</pre></div>
|
|
||||||
</div>
|
|
||||||
<p>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 <a class="reference internal" href="#start-3"><span class="std std-ref">Section 2.3</span></a>, 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.</p>
|
|
||||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="o">-</span><span class="n">echo</span> <span class="n">style</span>
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="o">-</span><span class="n">echo</span> <span class="n">style</span>
|
||||||
</pre></div>
|
</pre></div>
|
||||||
</div>
|
</div>
|
||||||
@ -1353,8 +1341,7 @@ above in <a class="reference internal" href="#start-3"><span class="std std-ref"
|
|||||||
running with the KOKKOS-enabled styles the package provides. If the
|
running with the KOKKOS-enabled styles the package provides. If the
|
||||||
switch is not set (the default), LAMMPS will operate as if the KOKKOS
|
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
|
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
|
the GPU or USER-OMP packages, for testing or benchmarking purposes.</p>
|
||||||
purposes.</p>
|
|
||||||
<p>Additional optional keyword/value pairs can be specified which
|
<p>Additional optional keyword/value pairs can be specified which
|
||||||
determine how Kokkos will use the underlying hardware on your
|
determine how Kokkos will use the underlying hardware on your
|
||||||
platform. These settings apply to each MPI task you launch via the
|
platform. These settings apply to each MPI task you launch via the
|
||||||
@ -1616,31 +1603,31 @@ partition screen files file.N.</p>
|
|||||||
</pre></div>
|
</pre></div>
|
||||||
</div>
|
</div>
|
||||||
<p>Use variants of various styles if they exist. The specified style can
|
<p>Use variants of various styles if they exist. The specified style can
|
||||||
be <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, <em>opt</em>, or <em>hybrid</em>. These refer
|
be <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, <em>opt</em>, or <em>hybrid</em>. These
|
||||||
to optional packages that LAMMPS can be built with, as described above in
|
refer to optional packages that LAMMPS can be built with, as described
|
||||||
<a class="reference internal" href="#start-3"><span class="std std-ref">Section 2.3</span></a>. The “cuda” style corresponds to the USER-CUDA
|
above in <a class="reference internal" href="#start-3"><span class="std std-ref">Section 2.3</span></a>. The “gpu” style corresponds to the
|
||||||
package, the “gpu” style to the GPU package, the “intel” style to the
|
GPU package, the “intel” style to the USER-INTEL package, the “kk”
|
||||||
USER-INTEL package, the “kk” style to the KOKKOS package, the “opt”
|
style to the KOKKOS package, the “opt” style to the OPT package, and
|
||||||
style to the OPT package, and the “omp” style to the USER-OMP package. The
|
the “omp” style to the USER-OMP package. The hybrid style is the only
|
||||||
hybrid style is the only style that accepts arguments. It allows for two
|
style that accepts arguments. It allows for two packages to be
|
||||||
packages to be specified. The first package specified is the default and
|
specified. The first package specified is the default and will be used
|
||||||
will be used if it is available. If no style is available for the first
|
if it is available. If no style is available for the first package,
|
||||||
package, the style for the second package will be used if available. For
|
the style for the second package will be used if available. For
|
||||||
example, “-suffix hybrid intel omp” will use styles from the USER-INTEL
|
example, “-suffix hybrid intel omp” will use styles from the
|
||||||
package if they are installed and available, but styles for the USER-OMP
|
USER-INTEL package if they are installed and available, but styles for
|
||||||
package otherwise.</p>
|
the USER-OMP package otherwise.</p>
|
||||||
<p>Along with the “-package” command-line switch, this is a convenient
|
<p>Along with the “-package” command-line switch, this is a convenient
|
||||||
mechanism for invoking accelerator packages and their options without
|
mechanism for invoking accelerator packages and their options without
|
||||||
having to edit an input script.</p>
|
having to edit an input script.</p>
|
||||||
<p>As an example, all of the packages provide a <a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut</span></a> variant, with style names lj/cut/cuda,
|
<p>As an example, all of the packages provide a <a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut</span></a> variant, with style names lj/cut/gpu,
|
||||||
lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A
|
lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A variant style
|
||||||
variant style can be specified explicitly in your input script,
|
can be specified explicitly in your input script, e.g. pair_style
|
||||||
e.g. pair_style lj/cut/gpu. If the -suffix switch is used the
|
lj/cut/gpu. If the -suffix switch is used the specified suffix
|
||||||
specified suffix (cuda,gpu,intel,kk,omp,opt) is automatically appended
|
(cuda,gpu,intel,kk,omp,opt) is automatically appended whenever your
|
||||||
whenever your input script command creates a new
|
input script command creates a new <a class="reference internal" href="atom_style.html"><span class="doc">atom</span></a>,
|
||||||
<a class="reference internal" href="atom_style.html"><span class="doc">atom</span></a>, <a class="reference internal" href="pair_style.html"><span class="doc">pair</span></a>, <a class="reference internal" href="fix.html"><span class="doc">fix</span></a>,
|
<a class="reference internal" href="pair_style.html"><span class="doc">pair</span></a>, <a class="reference internal" href="fix.html"><span class="doc">fix</span></a>, <a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, or
|
||||||
<a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, or <a class="reference internal" href="run_style.html"><span class="doc">run</span></a> style. If the variant
|
<a class="reference internal" href="run_style.html"><span class="doc">run</span></a> style. If the variant version does not exist,
|
||||||
version does not exist, the standard version is created.</p>
|
the standard version is created.</p>
|
||||||
<p>For the GPU package, using this command-line switch also invokes the
|
<p>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
|
default GPU settings, as if the command “package gpu 1” were used at
|
||||||
the top of your input script. These settings can be changed by using
|
the top of your input script. These settings can be changed by using
|
||||||
|
|||||||
@ -15,12 +15,11 @@ multi-core CPUs, GPUs, and Intel Xeon Phi coprocessors.
|
|||||||
* 5.1 :ref:`Measuring performance <acc_1>`
|
* 5.1 :ref:`Measuring performance <acc_1>`
|
||||||
* 5.2 :ref:`Algorithms and code options to boost performace <acc_2>`
|
* 5.2 :ref:`Algorithms and code options to boost performace <acc_2>`
|
||||||
* 5.3 :ref:`Accelerator packages with optimized styles <acc_3>`
|
* 5.3 :ref:`Accelerator packages with optimized styles <acc_3>`
|
||||||
* 5.3.1 :doc:`USER-CUDA package <accelerate_cuda>`
|
* 5.3.1 :doc:`GPU package <accelerate_gpu>`
|
||||||
* 5.3.2 :doc:`GPU package <accelerate_gpu>`
|
* 5.3.2 :doc:`USER-INTEL package <accelerate_intel>`
|
||||||
* 5.3.3 :doc:`USER-INTEL package <accelerate_intel>`
|
* 5.3.3 :doc:`KOKKOS package <accelerate_kokkos>`
|
||||||
* 5.3.4 :doc:`KOKKOS package <accelerate_kokkos>`
|
* 5.3.4 :doc:`USER-OMP package <accelerate_omp>`
|
||||||
* 5.3.5 :doc:`USER-OMP package <accelerate_omp>`
|
* 5.3.5 :doc:`OPT package <accelerate_opt>`
|
||||||
* 5.3.6 :doc:`OPT package <accelerate_opt>`
|
|
||||||
* 5.4 :ref:`Comparison of various accelerator packages <acc_4>`
|
* 5.4 :ref:`Comparison of various accelerator packages <acc_4>`
|
||||||
The `Benchmark page <http://lammps.sandia.gov/bench.html>`_ of the LAMMPS
|
The `Benchmark page <http://lammps.sandia.gov/bench.html>`_ of the LAMMPS
|
||||||
web site gives performance results for the various accelerator
|
web site gives performance results for the various accelerator
|
||||||
@ -164,8 +163,6 @@ overview of packages is give in :doc:`Section packages <Section_packages>`.
|
|||||||
These are the accelerator packages
|
These are the accelerator packages
|
||||||
currently in LAMMPS, either as standard or user packages:
|
currently in LAMMPS, either as standard or user packages:
|
||||||
|
|
||||||
+--------------------------------------+------------------------------------------------+
|
|
||||||
| :doc:`USER-CUDA <accelerate_cuda>` | for NVIDIA GPUs |
|
|
||||||
+--------------------------------------+------------------------------------------------+
|
+--------------------------------------+------------------------------------------------+
|
||||||
| :doc:`GPU <accelerate_gpu>` | for NVIDIA GPUs as well as OpenCL support |
|
| :doc:`GPU <accelerate_gpu>` | for NVIDIA GPUs as well as OpenCL support |
|
||||||
+--------------------------------------+------------------------------------------------+
|
+--------------------------------------+------------------------------------------------+
|
||||||
@ -184,7 +181,7 @@ three kinds of hardware, via the listed packages:
|
|||||||
+----------------+-------------------------------------------------------------------------------------------------------------------------------------------------+
|
+----------------+-------------------------------------------------------------------------------------------------------------------------------------------------+
|
||||||
| Many-core CPUs | :doc:`USER-INTEL <accelerate_intel>`, :doc:`KOKKOS <accelerate_kokkos>`, :doc:`USER-OMP <accelerate_omp>`, :doc:`OPT <accelerate_opt>` packages |
|
| Many-core CPUs | :doc:`USER-INTEL <accelerate_intel>`, :doc:`KOKKOS <accelerate_kokkos>`, :doc:`USER-OMP <accelerate_omp>`, :doc:`OPT <accelerate_opt>` packages |
|
||||||
+----------------+-------------------------------------------------------------------------------------------------------------------------------------------------+
|
+----------------+-------------------------------------------------------------------------------------------------------------------------------------------------+
|
||||||
| NVIDIA GPUs | :doc:`USER-CUDA <accelerate_cuda>`, :doc:`GPU <accelerate_gpu>`, :doc:`KOKKOS <accelerate_kokkos>` packages |
|
| NVIDIA GPUs | :doc:`GPU <accelerate_gpu>`, :doc:`KOKKOS <accelerate_kokkos>` packages |
|
||||||
+----------------+-------------------------------------------------------------------------------------------------------------------------------------------------+
|
+----------------+-------------------------------------------------------------------------------------------------------------------------------------------------+
|
||||||
| Intel Phi | :doc:`USER-INTEL <accelerate_intel>`, :doc:`KOKKOS <accelerate_kokkos>` packages |
|
| Intel Phi | :doc:`USER-INTEL <accelerate_intel>`, :doc:`KOKKOS <accelerate_kokkos>` packages |
|
||||||
+----------------+-------------------------------------------------------------------------------------------------------------------------------------------------+
|
+----------------+-------------------------------------------------------------------------------------------------------------------------------------------------+
|
||||||
@ -204,7 +201,6 @@ same, except for precision and round-off effects.
|
|||||||
For example, all of these styles are accelerated variants of the
|
For example, all of these styles are accelerated variants of the
|
||||||
Lennard-Jones :doc:`pair_style lj/cut <pair_lj>`:
|
Lennard-Jones :doc:`pair_style lj/cut <pair_lj>`:
|
||||||
|
|
||||||
* :doc:`pair_style lj/cut/cuda <pair_lj>`
|
|
||||||
* :doc:`pair_style lj/cut/gpu <pair_lj>`
|
* :doc:`pair_style lj/cut/gpu <pair_lj>`
|
||||||
* :doc:`pair_style lj/cut/intel <pair_lj>`
|
* :doc:`pair_style lj/cut/intel <pair_lj>`
|
||||||
* :doc:`pair_style lj/cut/kk <pair_lj>`
|
* :doc:`pair_style lj/cut/kk <pair_lj>`
|
||||||
@ -223,7 +219,7 @@ package and are explained in the individual accelerator doc pages,
|
|||||||
listed above:
|
listed above:
|
||||||
|
|
||||||
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
||||||
| build the accelerator library | only for USER-CUDA and GPU packages |
|
| build the accelerator library | only for GPU package |
|
||||||
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
||||||
| install the accelerator package | make yes-opt, make yes-user-intel, etc |
|
| install the accelerator package | make yes-opt, make yes-user-intel, etc |
|
||||||
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
||||||
@ -236,7 +232,7 @@ listed above:
|
|||||||
mpirun -np 32 lmp_machine -in in.script |
|
mpirun -np 32 lmp_machine -in in.script |
|
||||||
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
||||||
| enable the accelerator package | via "-c on" and "-k on" :ref:`command-line switches <start_7>`, <br>
|
| enable the accelerator package | via "-c on" and "-k on" :ref:`command-line switches <start_7>`, <br>
|
||||||
only for USER-CUDA and KOKKOS packages |
|
only for KOKKOS package |
|
||||||
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
+---------------------------------------------+----------------------------------------------------------------------------------------------------------------------------------+
|
||||||
| set any needed options for the package | via "-pk" :ref:`command-line switch <start_7>` or
|
| set any needed options for the package | via "-pk" :ref:`command-line switch <start_7>` or
|
||||||
:doc:`package <package>` command, <br>
|
:doc:`package <package>` command, <br>
|
||||||
@ -270,18 +266,17 @@ script.
|
|||||||
These are the exceptions. You cannot build a single executable with:
|
These are the exceptions. You cannot build a single executable with:
|
||||||
|
|
||||||
* both the USER-INTEL Phi and KOKKOS Phi options
|
* both the USER-INTEL Phi and KOKKOS Phi options
|
||||||
* the USER-INTEL Phi or Kokkos Phi option, and either the USER-CUDA or GPU packages
|
* the USER-INTEL Phi or Kokkos Phi option, and the GPU package
|
||||||
|
|
||||||
See the examples/accelerate/README and make.list files for sample
|
See the examples/accelerate/README and make.list files for sample
|
||||||
Make.py commands that build LAMMPS with any or all of the accelerator
|
Make.py commands that build LAMMPS with any or all of the accelerator
|
||||||
packages. As an example, here is a command that builds with all the
|
packages. As an example, here is a command that builds with all the
|
||||||
GPU related packages installed (USER-CUDA, GPU, KOKKOS with Cuda),
|
GPU related packages installed (GPU, KOKKOS with Cuda), including
|
||||||
including settings to build the needed auxiliary USER-CUDA and GPU
|
settings to build the needed auxiliary GPU libraries for Kepler GPUs:
|
||||||
libraries for Kepler GPUs:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
.. parsed-literal::
|
||||||
|
|
||||||
Make.py -j 16 -p omp gpu cuda kokkos -cc nvcc wrap=mpi -cuda mode=double arch=35 -gpu mode=double arch=35 \ -kokkos cuda arch=35 lib-all file mpi
|
Make.py -j 16 -p omp gpu kokkos -cc nvcc wrap=mpi -gpu mode=double arch=35 -kokkos cuda arch=35 lib-all file mpi
|
||||||
|
|
||||||
The examples/accelerate directory also has input scripts that can be
|
The examples/accelerate directory also has input scripts that can be
|
||||||
used with all of the accelerator packages. See its README file for
|
used with all of the accelerator packages. See its README file for
|
||||||
@ -300,10 +295,9 @@ size and number of compute nodes, on different hardware platforms.
|
|||||||
Here is a brief summary of what the various packages provide. Details
|
Here is a brief summary of what the various packages provide. Details
|
||||||
are in the individual accelerator sections.
|
are in the individual accelerator sections.
|
||||||
|
|
||||||
* Styles with a "cuda" or "gpu" suffix are part of the USER-CUDA or GPU
|
* Styles with a "gpu" suffix are part of the GPU package, and can be run
|
||||||
packages, and can be run on NVIDIA GPUs. The speed-up on a GPU
|
on NVIDIA GPUs. The speed-up on a GPU depends on a variety of
|
||||||
depends on a variety of factors, discussed in the accelerator
|
factors, discussed in the accelerator sections.
|
||||||
sections.
|
|
||||||
* Styles with an "intel" suffix are part of the USER-INTEL
|
* Styles with an "intel" suffix are part of the USER-INTEL
|
||||||
package. These styles support vectorized single and mixed precision
|
package. These styles support vectorized single and mixed precision
|
||||||
calculations, in addition to full double precision. In extreme cases,
|
calculations, in addition to full double precision. In extreme cases,
|
||||||
@ -364,28 +358,25 @@ section below for examples where this has been done.
|
|||||||
|
|
||||||
* The GPU package allows you to assign multiple CPUs (cores) to a single
|
* The GPU package allows you to assign multiple CPUs (cores) to a single
|
||||||
GPU (a common configuration for "hybrid" nodes that contain multicore
|
GPU (a common configuration for "hybrid" nodes that contain multicore
|
||||||
CPU(s) and GPU(s)) and works effectively in this mode. The USER-CUDA
|
CPU(s) and GPU(s)) and works effectively in this mode.
|
||||||
package does not allow this; you can only use one CPU per GPU.
|
|
||||||
* The GPU package moves per-atom data (coordinates, forces)
|
* The GPU package moves per-atom data (coordinates, forces)
|
||||||
back-and-forth between the CPU and GPU every timestep. The USER-CUDA
|
back-and-forth between the CPU and GPU every timestep. The
|
||||||
package only does this on timesteps when a CPU calculation is required
|
KOKKOS/CUDA package only does this on timesteps when a CPU calculation
|
||||||
(e.g. to invoke a fix or compute that is non-GPU-ized). Hence, if you
|
is required (e.g. to invoke a fix or compute that is non-GPU-ized).
|
||||||
can formulate your input script to only use GPU-ized fixes and
|
Hence, if you can formulate your input script to only use GPU-ized
|
||||||
computes, and avoid doing I/O too often (thermo output, dump file
|
fixes and computes, and avoid doing I/O too often (thermo output, dump
|
||||||
snapshots, restart files), then the data transfer cost of the
|
file snapshots, restart files), then the data transfer cost of the
|
||||||
USER-CUDA package can be very low, causing it to run faster than the
|
KOKKOS/CUDA package can be very low, causing it to run faster than the
|
||||||
GPU package.
|
GPU package.
|
||||||
* The GPU package is often faster than the USER-CUDA package, if the
|
* The GPU package is often faster than the KOKKOS/CUDA package, if the
|
||||||
number of atoms per GPU is smaller. The crossover point, in terms of
|
number of atoms per GPU is smaller. The crossover point, in terms of
|
||||||
atoms/GPU at which the USER-CUDA package becomes faster depends
|
atoms/GPU at which the KOKKOS/CUDA package becomes faster depends
|
||||||
strongly on the pair style. For example, for a simple Lennard Jones
|
strongly on the pair style. For example, for a simple Lennard Jones
|
||||||
system the crossover (in single precision) is often about 50K-100K
|
system the crossover (in single precision) is often about 50K-100K
|
||||||
atoms per GPU. When performing double precision calculations the
|
atoms per GPU. When performing double precision calculations the
|
||||||
crossover point can be significantly smaller.
|
crossover point can be significantly smaller.
|
||||||
* Both packages compute bonded interactions (bonds, angles, etc) on the
|
* Both packages compute bonded interactions (bonds, angles, etc) on the
|
||||||
CPU. This means a model with bonds will force the USER-CUDA package
|
CPU. If the GPU package is running with several MPI processes
|
||||||
to transfer per-atom data back-and-forth between the CPU and GPU every
|
|
||||||
timestep. If the GPU package is running with several MPI processes
|
|
||||||
assigned to one GPU, the cost of computing the bonded interactions is
|
assigned to one GPU, the cost of computing the bonded interactions is
|
||||||
spread across more CPUs and hence the GPU package can run faster.
|
spread across more CPUs and hence the GPU package can run faster.
|
||||||
* When using the GPU package with multiple CPUs assigned to one GPU, its
|
* When using the GPU package with multiple CPUs assigned to one GPU, its
|
||||||
@ -398,32 +389,9 @@ section below for examples where this has been done.
|
|||||||
**Differences between the two packages:**
|
**Differences between the two packages:**
|
||||||
|
|
||||||
* The GPU package accelerates only pair force, neighbor list, and PPPM
|
* The GPU package accelerates only pair force, neighbor list, and PPPM
|
||||||
calculations. The USER-CUDA package currently supports a wider range
|
calculations.
|
||||||
of pair styles and can also accelerate many fix styles and some
|
|
||||||
compute styles, as well as neighbor list and PPPM calculations.
|
|
||||||
* The USER-CUDA package does not support acceleration for minimization.
|
|
||||||
* The USER-CUDA package does not support hybrid pair styles.
|
|
||||||
* The USER-CUDA package can order atoms in the neighbor list differently
|
|
||||||
from run to run resulting in a different order for force accumulation.
|
|
||||||
* The USER-CUDA package has a limit on the number of atom types that can be
|
|
||||||
used in a simulation.
|
|
||||||
* The GPU package requires neighbor lists to be built on the CPU when using
|
* The GPU package requires neighbor lists to be built on the CPU when using
|
||||||
exclusion lists or a triclinic simulation box.
|
exclusion lists or a triclinic simulation box.
|
||||||
* The GPU package uses more GPU memory than the USER-CUDA package. This
|
|
||||||
is generally not a problem since typical runs are computation-limited
|
|
||||||
rather than memory-limited.
|
|
||||||
Examples
|
|
||||||
""""""""
|
|
||||||
|
|
||||||
The LAMMPS distribution has two directories with sample input scripts
|
|
||||||
for the GPU and USER-CUDA packages.
|
|
||||||
|
|
||||||
* lammps/examples/gpu = GPU package files
|
|
||||||
* lammps/examples/USER/cuda = USER-CUDA package files
|
|
||||||
|
|
||||||
These contain input scripts for identical systems, so they can be used
|
|
||||||
to benchmark the performance of both packages on your system.
|
|
||||||
|
|
||||||
|
|
||||||
.. _lws: http://lammps.sandia.gov
|
.. _lws: http://lammps.sandia.gov
|
||||||
.. _ld: Manual.html
|
.. _ld: Manual.html
|
||||||
|
|||||||
@ -454,23 +454,23 @@ See the :doc:`fix <fix>` command for one-line descriptions of each style
|
|||||||
or click on the style itself for a full description. Some of the
|
or click on the style itself for a full description. Some of the
|
||||||
styles have accelerated versions, which can be used if LAMMPS is built
|
styles have accelerated versions, which can be used if LAMMPS is built
|
||||||
with the :doc:`appropriate accelerated package <Section_accelerate>`.
|
with the :doc:`appropriate accelerated package <Section_accelerate>`.
|
||||||
This is indicated by additional letters in parenthesis: c = USER-CUDA,
|
This is indicated by additional letters in parenthesis: g = GPU, i =
|
||||||
g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
|
USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
|
||||||
|
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`adapt <fix_adapt>` | :doc:`addforce (c) <fix_addforce>` | :doc:`append/atoms <fix_append_atoms>` | :doc:`atom/swap <fix_atom_swap>` | :doc:`aveforce (c) <fix_aveforce>` | :doc:`ave/atom <fix_ave_atom>` | :doc:`ave/chunk <fix_ave_chunk>` | :doc:`ave/correlate <fix_ave_correlate>` |
|
| :doc:`adapt <fix_adapt>` | :doc:`addforce <fix_addforce>` | :doc:`append/atoms <fix_append_atoms>` | :doc:`atom/swap <fix_atom_swap>` | :doc:`aveforce <fix_aveforce>` | :doc:`ave/atom <fix_ave_atom>` | :doc:`ave/chunk <fix_ave_chunk>` | :doc:`ave/correlate <fix_ave_correlate>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`ave/histo <fix_ave_histo>` | :doc:`ave/histo/weight <fix_ave_histo>` | :doc:`ave/time <fix_ave_time>` | :doc:`balance <fix_balance>` | :doc:`bond/break <fix_bond_break>` | :doc:`bond/create <fix_bond_create>` | :doc:`bond/swap <fix_bond_swap>` | :doc:`box/relax <fix_box_relax>` |
|
| :doc:`ave/histo <fix_ave_histo>` | :doc:`ave/histo/weight <fix_ave_histo>` | :doc:`ave/time <fix_ave_time>` | :doc:`balance <fix_balance>` | :doc:`bond/break <fix_bond_break>` | :doc:`bond/create <fix_bond_create>` | :doc:`bond/swap <fix_bond_swap>` | :doc:`box/relax <fix_box_relax>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`deform (k) <fix_deform>` | :doc:`deposit <fix_deposit>` | :doc:`drag <fix_drag>` | :doc:`dt/reset <fix_dt_reset>` | :doc:`efield <fix_efield>` | :doc:`ehex <fix_ehex>` | :doc:`enforce2d (c) <fix_enforce2d>` | :doc:`evaporate <fix_evaporate>` |
|
| :doc:`deform (k) <fix_deform>` | :doc:`deposit <fix_deposit>` | :doc:`drag <fix_drag>` | :doc:`dt/reset <fix_dt_reset>` | :doc:`efield <fix_efield>` | :doc:`ehex <fix_ehex>` | :doc:`enforce2d <fix_enforce2d>` | :doc:`evaporate <fix_evaporate>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`external <fix_external>` | :doc:`freeze (c) <fix_freeze>` | :doc:`gcmc <fix_gcmc>` | :doc:`gld <fix_gld>` | :doc:`gravity (co) <fix_gravity>` | :doc:`heat <fix_heat>` | :doc:`indent <fix_indent>` | :doc:`langevin (k) <fix_langevin>` |
|
| :doc:`external <fix_external>` | :doc:`freeze <fix_freeze>` | :doc:`gcmc <fix_gcmc>` | :doc:`gld <fix_gld>` | :doc:`gravity (o) <fix_gravity>` | :doc:`heat <fix_heat>` | :doc:`indent <fix_indent>` | :doc:`langevin (k) <fix_langevin>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`lineforce <fix_lineforce>` | :doc:`momentum <fix_momentum>` | :doc:`move <fix_move>` | :doc:`msst <fix_msst>` | :doc:`neb <fix_neb>` | :doc:`nph (ko) <fix_nh>` | :doc:`nphug (o) <fix_nphug>` | :doc:`nph/asphere (o) <fix_nph_asphere>` |
|
| :doc:`lineforce <fix_lineforce>` | :doc:`momentum <fix_momentum>` | :doc:`move <fix_move>` | :doc:`msst <fix_msst>` | :doc:`neb <fix_neb>` | :doc:`nph (ko) <fix_nh>` | :doc:`nphug (o) <fix_nphug>` | :doc:`nph/asphere (o) <fix_nph_asphere>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`nph/body <fix_nph_body>` | :doc:`nph/sphere (o) <fix_nph_sphere>` | :doc:`npt (ckio) <fix_nh>` | :doc:`npt/asphere (o) <fix_npt_asphere>` | :doc:`npt/body <fix_npt_body>` | :doc:`npt/sphere (o) <fix_npt_sphere>` | :doc:`nve (ckio) <fix_nve>` | :doc:`nve/asphere (i) <fix_nve_asphere>` |
|
| :doc:`nph/body <fix_nph_body>` | :doc:`nph/sphere (o) <fix_nph_sphere>` | :doc:`npt (kio) <fix_nh>` | :doc:`npt/asphere (o) <fix_npt_asphere>` | :doc:`npt/body <fix_npt_body>` | :doc:`npt/sphere (o) <fix_npt_sphere>` | :doc:`nve (kio) <fix_nve>` | :doc:`nve/asphere (i) <fix_nve_asphere>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>` | :doc:`nve/body <fix_nve_body>` | :doc:`nve/limit <fix_nve_limit>` | :doc:`nve/line <fix_nve_line>` | :doc:`nve/noforce <fix_nve_noforce>` | :doc:`nve/sphere (o) <fix_nve_sphere>` | :doc:`nve/tri <fix_nve_tri>` | :doc:`nvt (ciko) <fix_nh>` |
|
| :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>` | :doc:`nve/body <fix_nve_body>` | :doc:`nve/limit <fix_nve_limit>` | :doc:`nve/line <fix_nve_line>` | :doc:`nve/noforce <fix_nve_noforce>` | :doc:`nve/sphere (o) <fix_nve_sphere>` | :doc:`nve/tri <fix_nve_tri>` | :doc:`nvt (iko) <fix_nh>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`nvt/asphere (o) <fix_nvt_asphere>` | :doc:`nvt/body <fix_nvt_body>` | :doc:`nvt/sllod (io) <fix_nvt_sllod>` | :doc:`nvt/sphere (o) <fix_nvt_sphere>` | :doc:`oneway <fix_oneway>` | :doc:`orient/fcc <fix_orient_fcc>` | :doc:`planeforce <fix_planeforce>` | :doc:`poems <fix_poems>` |
|
| :doc:`nvt/asphere (o) <fix_nvt_asphere>` | :doc:`nvt/body <fix_nvt_body>` | :doc:`nvt/sllod (io) <fix_nvt_sllod>` | :doc:`nvt/sphere (o) <fix_nvt_sphere>` | :doc:`oneway <fix_oneway>` | :doc:`orient/fcc <fix_orient_fcc>` | :doc:`planeforce <fix_planeforce>` | :doc:`poems <fix_poems>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
@ -480,11 +480,11 @@ g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
|
|||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`rigid/npt (o) <fix_rigid>` | :doc:`rigid/nve (o) <fix_rigid>` | :doc:`rigid/nvt (o) <fix_rigid>` | :doc:`rigid/small (o) <fix_rigid>` | :doc:`rigid/small/nph <fix_rigid>` | :doc:`rigid/small/npt <fix_rigid>` | :doc:`rigid/small/nve <fix_rigid>` | :doc:`rigid/small/nvt <fix_rigid>` |
|
| :doc:`rigid/npt (o) <fix_rigid>` | :doc:`rigid/nve (o) <fix_rigid>` | :doc:`rigid/nvt (o) <fix_rigid>` | :doc:`rigid/small (o) <fix_rigid>` | :doc:`rigid/small/nph <fix_rigid>` | :doc:`rigid/small/npt <fix_rigid>` | :doc:`rigid/small/nve <fix_rigid>` | :doc:`rigid/small/nvt <fix_rigid>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`setforce (ck) <fix_setforce>` | :doc:`shake (c) <fix_shake>` | :doc:`spring <fix_spring>` | :doc:`spring/rg <fix_spring_rg>` | :doc:`spring/self <fix_spring_self>` | :doc:`srd <fix_srd>` | :doc:`store/force <fix_store_force>` | :doc:`store/state <fix_store_state>` |
|
| :doc:`setforce (k) <fix_setforce>` | :doc:`shake <fix_shake>` | :doc:`spring <fix_spring>` | :doc:`spring/rg <fix_spring_rg>` | :doc:`spring/self <fix_spring_self>` | :doc:`srd <fix_srd>` | :doc:`store/force <fix_store_force>` | :doc:`store/state <fix_store_state>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`temp/berendsen (c) <fix_temp_berendsen>` | :doc:`temp/csld <fix_temp_csvr>` | :doc:`temp/csvr <fix_temp_csvr>` | :doc:`temp/rescale (c) <fix_temp_rescale>` | :doc:`tfmc <fix_tfmc>` | :doc:`thermal/conductivity <fix_thermal_conductivity>` | :doc:`tmd <fix_tmd>` | :doc:`ttm <fix_ttm>` |
|
| :doc:`temp/berendsen <fix_temp_berendsen>` | :doc:`temp/csld <fix_temp_csvr>` | :doc:`temp/csvr <fix_temp_csvr>` | :doc:`temp/rescale <fix_temp_rescale>` | :doc:`tfmc <fix_tfmc>` | :doc:`thermal/conductivity <fix_thermal_conductivity>` | :doc:`tmd <fix_tmd>` | :doc:`ttm <fix_ttm>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`tune/kspace <fix_tune_kspace>` | :doc:`vector <fix_vector>` | :doc:`viscosity <fix_viscosity>` | :doc:`viscous (c) <fix_viscous>` | :doc:`wall/colloid <fix_wall>` | :doc:`wall/gran <fix_wall_gran>` | :doc:`wall/harmonic <fix_wall>` | :doc:`wall/lj1043 <fix_wall>` |
|
| :doc:`tune/kspace <fix_tune_kspace>` | :doc:`vector <fix_vector>` | :doc:`viscosity <fix_viscosity>` | :doc:`viscous <fix_viscous>` | :doc:`wall/colloid <fix_wall>` | :doc:`wall/gran <fix_wall_gran>` | :doc:`wall/harmonic <fix_wall>` | :doc:`wall/lj1043 <fix_wall>` |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
| :doc:`wall/lj126 <fix_wall>` | :doc:`wall/lj93 <fix_wall>` | :doc:`wall/piston <fix_wall_piston>` | :doc:`wall/reflect (k) <fix_wall_reflect>` | :doc:`wall/region <fix_wall_region>` | :doc:`wall/srd <fix_wall_srd>` | | |
|
| :doc:`wall/lj126 <fix_wall>` | :doc:`wall/lj93 <fix_wall>` | :doc:`wall/piston <fix_wall_piston>` | :doc:`wall/reflect (k) <fix_wall_reflect>` | :doc:`wall/region <fix_wall_region>` | :doc:`wall/srd <fix_wall_srd>` | | |
|
||||||
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
+------------------------------------------------------+----------------------------------------------+----------------------------------------+--------------------------------------------+--------------------------------------+--------------------------------------------------------+--------------------------------------+------------------------------------------+
|
||||||
@ -523,7 +523,7 @@ See the :doc:`compute <compute>` command for one-line descriptions of
|
|||||||
each style or click on the style itself for a full description. Some
|
each style or click on the style itself for a full description. Some
|
||||||
of the styles have accelerated versions, which can be used if LAMMPS
|
of the styles have accelerated versions, which can be used if LAMMPS
|
||||||
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. 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.
|
KOKKOS, o = USER-OMP, t = OPT.
|
||||||
|
|
||||||
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
||||||
@ -541,13 +541,13 @@ KOKKOS, o = USER-OMP, t = OPT.
|
|||||||
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
||||||
| :doc:`msd <compute_msd>` | :doc:`msd/chunk <compute_msd_chunk>` | :doc:`msd/nongauss <compute_msd_nongauss>` | :doc:`omega/chunk <compute_omega_chunk>` | :doc:`orientorder/atom <compute_orientorder_atom>` | :doc:`pair <compute_pair>` |
|
| :doc:`msd <compute_msd>` | :doc:`msd/chunk <compute_msd_chunk>` | :doc:`msd/nongauss <compute_msd_nongauss>` | :doc:`omega/chunk <compute_omega_chunk>` | :doc:`orientorder/atom <compute_orientorder_atom>` | :doc:`pair <compute_pair>` |
|
||||||
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
||||||
| :doc:`pair/local <compute_pair_local>` | :doc:`pe (c) <compute_pe>` | :doc:`pe/atom <compute_pe_atom>` | :doc:`plasticity/atom <compute_plasticity_atom>` | :doc:`pressure (c) <compute_pressure>` | :doc:`property/atom <compute_property_atom>` |
|
| :doc:`pair/local <compute_pair_local>` | :doc:`pe <compute_pe>` | :doc:`pe/atom <compute_pe_atom>` | :doc:`plasticity/atom <compute_plasticity_atom>` | :doc:`pressure <compute_pressure>` | :doc:`property/atom <compute_property_atom>` |
|
||||||
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
||||||
| :doc:`property/local <compute_property_local>` | :doc:`property/chunk <compute_property_chunk>` | :doc:`rdf <compute_rdf>` | :doc:`reduce <compute_reduce>` | :doc:`reduce/region <compute_reduce>` | :doc:`slice <compute_slice>` |
|
| :doc:`property/local <compute_property_local>` | :doc:`property/chunk <compute_property_chunk>` | :doc:`rdf <compute_rdf>` | :doc:`reduce <compute_reduce>` | :doc:`reduce/region <compute_reduce>` | :doc:`slice <compute_slice>` |
|
||||||
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
||||||
| :doc:`sna/atom <compute_sna_atom>` | :doc:`snad/atom <compute_sna_atom>` | :doc:`snav/atom <compute_sna_atom>` | :doc:`stress/atom <compute_stress_atom>` | :doc:`temp (ck) <compute_temp>` | :doc:`temp/asphere <compute_temp_asphere>` |
|
| :doc:`sna/atom <compute_sna_atom>` | :doc:`snad/atom <compute_sna_atom>` | :doc:`snav/atom <compute_sna_atom>` | :doc:`stress/atom <compute_stress_atom>` | :doc:`temp (k) <compute_temp>` | :doc:`temp/asphere <compute_temp_asphere>` |
|
||||||
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
||||||
| :doc:`temp/body <compute_temp_body>` | :doc:`temp/chunk <compute_temp_chunk>` | :doc:`temp/com <compute_temp_com>` | :doc:`temp/deform <compute_temp_deform>` | :doc:`temp/partial (c) <compute_temp_partial>` | :doc:`temp/profile <compute_temp_profile>` |
|
| :doc:`temp/body <compute_temp_body>` | :doc:`temp/chunk <compute_temp_chunk>` | :doc:`temp/com <compute_temp_com>` | :doc:`temp/deform <compute_temp_deform>` | :doc:`temp/partial <compute_temp_partial>` | :doc:`temp/profile <compute_temp_profile>` |
|
||||||
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
||||||
| :doc:`temp/ramp <compute_temp_ramp>` | :doc:`temp/region <compute_temp_region>` | :doc:`temp/sphere <compute_temp_sphere>` | :doc:`ti <compute_ti>` | :doc:`torque/chunk <compute_torque_chunk>` | :doc:`vacf <compute_vacf>` |
|
| :doc:`temp/ramp <compute_temp_ramp>` | :doc:`temp/region <compute_temp_region>` | :doc:`temp/sphere <compute_temp_sphere>` | :doc:`ti <compute_ti>` | :doc:`torque/chunk <compute_torque_chunk>` | :doc:`vacf <compute_vacf>` |
|
||||||
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
+------------------------------------------------+------------------------------------------------+--------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------------------+
|
||||||
@ -584,66 +584,66 @@ See the :doc:`pair_style <pair_style>` command for an overview of pair
|
|||||||
potentials. Click on the style itself for a full description. Many
|
potentials. Click on the style itself for a full description. Many
|
||||||
of the styles have accelerated versions, which can be used if LAMMPS
|
of the styles have accelerated versions, which can be used if LAMMPS
|
||||||
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. 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.
|
KOKKOS, o = USER-OMP, t = OPT.
|
||||||
|
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`none <pair_none>` | :doc:`zero <pair_zero>` | :doc:`hybrid <pair_hybrid>` | :doc:`hybrid/overlay <pair_hybrid>` |
|
| :doc:`none <pair_none>` | :doc:`zero <pair_zero>` | :doc:`hybrid <pair_hybrid>` | :doc:`hybrid/overlay <pair_hybrid>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`adp (o) <pair_adp>` | :doc:`airebo (o) <pair_airebo>` | :doc:`airebo/morse (o) <pair_airebo>` | :doc:`beck (go) <pair_beck>` |
|
| :doc:`adp (o) <pair_adp>` | :doc:`airebo (o) <pair_airebo>` | :doc:`airebo/morse (o) <pair_airebo>` | :doc:`beck (go) <pair_beck>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`body <pair_body>` | :doc:`bop <pair_bop>` | :doc:`born (go) <pair_born>` | :doc:`born/coul/long (cgo) <pair_born>` |
|
| :doc:`body <pair_body>` | :doc:`bop <pair_bop>` | :doc:`born (go) <pair_born>` | :doc:`born/coul/long (go) <pair_born>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`born/coul/long/cs <pair_born>` | :doc:`born/coul/msm (o) <pair_born>` | :doc:`born/coul/wolf (go) <pair_born>` | :doc:`brownian (o) <pair_brownian>` |
|
| :doc:`born/coul/long/cs <pair_born>` | :doc:`born/coul/msm (o) <pair_born>` | :doc:`born/coul/wolf (go) <pair_born>` | :doc:`brownian (o) <pair_brownian>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`brownian/poly (o) <pair_brownian>` | :doc:`buck (cgkio) <pair_buck>` | :doc:`buck/coul/cut (cgkio) <pair_buck>` | :doc:`buck/coul/long (cgkio) <pair_buck>` |
|
| :doc:`brownian/poly (o) <pair_brownian>` | :doc:`buck (gkio) <pair_buck>` | :doc:`buck/coul/cut (gkio) <pair_buck>` | :doc:`buck/coul/long (gkio) <pair_buck>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`buck/coul/long/cs <pair_buck>` | :doc:`buck/coul/msm (o) <pair_buck>` | :doc:`buck/long/coul/long (o) <pair_buck_long>` | :doc:`colloid (go) <pair_colloid>` |
|
| :doc:`buck/coul/long/cs <pair_buck>` | :doc:`buck/coul/msm (o) <pair_buck>` | :doc:`buck/long/coul/long (o) <pair_buck_long>` | :doc:`colloid (go) <pair_colloid>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`comb (o) <pair_comb>` | :doc:`comb3 <pair_comb>` | :doc:`coul/cut (gko) <pair_coul>` | :doc:`coul/debye (gko) <pair_coul>` |
|
| :doc:`comb (o) <pair_comb>` | :doc:`comb3 <pair_comb>` | :doc:`coul/cut (gko) <pair_coul>` | :doc:`coul/debye (gko) <pair_coul>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`coul/dsf (gko) <pair_coul>` | :doc:`coul/long (gko) <pair_coul>` | :doc:`coul/long/cs <pair_coul>` | :doc:`coul/msm <pair_coul>` |
|
| :doc:`coul/dsf (gko) <pair_coul>` | :doc:`coul/long (gko) <pair_coul>` | :doc:`coul/long/cs <pair_coul>` | :doc:`coul/msm <pair_coul>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`coul/streitz <pair_coul>` | :doc:`coul/wolf (ko) <pair_coul>` | :doc:`dpd (o) <pair_dpd>` | :doc:`dpd/tstat (o) <pair_dpd>` |
|
| :doc:`coul/streitz <pair_coul>` | :doc:`coul/wolf (ko) <pair_coul>` | :doc:`dpd (o) <pair_dpd>` | :doc:`dpd/tstat (o) <pair_dpd>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`dsmc <pair_dsmc>` | :doc:`eam (cgkot) <pair_eam>` | :doc:`eam/alloy (cgkot) <pair_eam>` | :doc:`eam/fs (cgkot) <pair_eam>` |
|
| :doc:`dsmc <pair_dsmc>` | :doc:`eam (gkot) <pair_eam>` | :doc:`eam/alloy (gkot) <pair_eam>` | :doc:`eam/fs (gkot) <pair_eam>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`eim (o) <pair_eim>` | :doc:`gauss (go) <pair_gauss>` | :doc:`gayberne (gio) <pair_gayberne>` | :doc:`gran/hertz/history (o) <pair_gran>` |
|
| :doc:`eim (o) <pair_eim>` | :doc:`gauss (go) <pair_gauss>` | :doc:`gayberne (gio) <pair_gayberne>` | :doc:`gran/hertz/history (o) <pair_gran>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`gran/hooke (co) <pair_gran>` | :doc:`gran/hooke/history (o) <pair_gran>` | :doc:`hbond/dreiding/lj (o) <pair_hbond_dreiding>` | :doc:`hbond/dreiding/morse (o) <pair_hbond_dreiding>` |
|
| :doc:`gran/hooke (o) <pair_gran>` | :doc:`gran/hooke/history (o) <pair_gran>` | :doc:`hbond/dreiding/lj (o) <pair_hbond_dreiding>` | :doc:`hbond/dreiding/morse (o) <pair_hbond_dreiding>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`kim <pair_kim>` | :doc:`lcbop <pair_lcbop>` | :doc:`line/lj <pair_line_lj>` | :doc:`lj/charmm/coul/charmm (cko) <pair_charmm>` |
|
| :doc:`kim <pair_kim>` | :doc:`lcbop <pair_lcbop>` | :doc:`line/lj <pair_line_lj>` | :doc:`lj/charmm/coul/charmm (ko) <pair_charmm>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`lj/charmm/coul/charmm/implicit (cko) <pair_charmm>` | :doc:`lj/charmm/coul/long (cgiko) <pair_charmm>` | :doc:`lj/charmm/coul/msm <pair_charmm>` | :doc:`lj/class2 (cgko) <pair_class2>` |
|
| :doc:`lj/charmm/coul/charmm/implicit (ko) <pair_charmm>` | :doc:`lj/charmm/coul/long (giko) <pair_charmm>` | :doc:`lj/charmm/coul/msm <pair_charmm>` | :doc:`lj/class2 (gko) <pair_class2>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`lj/class2/coul/cut (cko) <pair_class2>` | :doc:`lj/class2/coul/long (cgko) <pair_class2>` | :doc:`lj/cubic (go) <pair_lj_cubic>` | :doc:`lj/cut (cgikot) <pair_lj>` |
|
| :doc:`lj/class2/coul/cut (ko) <pair_class2>` | :doc:`lj/class2/coul/long (gko) <pair_class2>` | :doc:`lj/cubic (go) <pair_lj_cubic>` | :doc:`lj/cut (gikot) <pair_lj>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`lj/cut/coul/cut (cgko) <pair_lj>` | :doc:`lj/cut/coul/debye (cgko) <pair_lj>` | :doc:`lj/cut/coul/dsf (gko) <pair_lj>` | :doc:`lj/cut/coul/long (cgikot) <pair_lj>` |
|
| :doc:`lj/cut/coul/cut (gko) <pair_lj>` | :doc:`lj/cut/coul/debye (gko) <pair_lj>` | :doc:`lj/cut/coul/dsf (gko) <pair_lj>` | :doc:`lj/cut/coul/long (gikot) <pair_lj>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`lj/cut/coul/long/cs <pair_lj>` | :doc:`lj/cut/coul/msm (go) <pair_lj>` | :doc:`lj/cut/dipole/cut (go) <pair_dipole>` | :doc:`lj/cut/dipole/long <pair_dipole>` |
|
| :doc:`lj/cut/coul/long/cs <pair_lj>` | :doc:`lj/cut/coul/msm (go) <pair_lj>` | :doc:`lj/cut/dipole/cut (go) <pair_dipole>` | :doc:`lj/cut/dipole/long <pair_dipole>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`lj/cut/tip4p/cut (o) <pair_lj>` | :doc:`lj/cut/tip4p/long (ot) <pair_lj>` | :doc:`lj/expand (cgko) <pair_lj_expand>` | :doc:`lj/gromacs (cgko) <pair_gromacs>` |
|
| :doc:`lj/cut/tip4p/cut (o) <pair_lj>` | :doc:`lj/cut/tip4p/long (ot) <pair_lj>` | :doc:`lj/expand (gko) <pair_lj_expand>` | :doc:`lj/gromacs (gko) <pair_gromacs>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`lj/gromacs/coul/gromacs (cko) <pair_gromacs>` | :doc:`lj/long/coul/long (o) <pair_lj_long>` | :doc:`lj/long/dipole/long <pair_dipole>` | :doc:`lj/long/tip4p/long <pair_lj_long>` |
|
| :doc:`lj/gromacs/coul/gromacs (ko) <pair_gromacs>` | :doc:`lj/long/coul/long (o) <pair_lj_long>` | :doc:`lj/long/dipole/long <pair_dipole>` | :doc:`lj/long/tip4p/long <pair_lj_long>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`lj/smooth (co) <pair_lj_smooth>` | :doc:`lj/smooth/linear (o) <pair_lj_smooth_linear>` | :doc:`lj96/cut (cgo) <pair_lj96>` | :doc:`lubricate (o) <pair_lubricate>` |
|
| :doc:`lj/smooth (o) <pair_lj_smooth>` | :doc:`lj/smooth/linear (o) <pair_lj_smooth_linear>` | :doc:`lj96/cut (go) <pair_lj96>` | :doc:`lubricate (o) <pair_lubricate>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`lubricate/poly (o) <pair_lubricate>` | :doc:`lubricateU <pair_lubricateU>` | :doc:`lubricateU/poly <pair_lubricateU>` | :doc:`meam (o) <pair_meam>` |
|
| :doc:`lubricate/poly (o) <pair_lubricate>` | :doc:`lubricateU <pair_lubricateU>` | :doc:`lubricateU/poly <pair_lubricateU>` | :doc:`meam (o) <pair_meam>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`mie/cut (o) <pair_mie>` | :doc:`morse (cgot) <pair_morse>` | :doc:`nb3b/harmonic (o) <pair_nb3b_harmonic>` | :doc:`nm/cut (o) <pair_nm>` |
|
| :doc:`mie/cut (o) <pair_mie>` | :doc:`morse (got) <pair_morse>` | :doc:`nb3b/harmonic (o) <pair_nb3b_harmonic>` | :doc:`nm/cut (o) <pair_nm>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`nm/cut/coul/cut (o) <pair_nm>` | :doc:`nm/cut/coul/long (o) <pair_nm>` | :doc:`peri/eps <pair_peri>` | :doc:`peri/lps (o) <pair_peri>` |
|
| :doc:`nm/cut/coul/cut (o) <pair_nm>` | :doc:`nm/cut/coul/long (o) <pair_nm>` | :doc:`peri/eps <pair_peri>` | :doc:`peri/lps (o) <pair_peri>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`peri/pmb (o) <pair_peri>` | :doc:`peri/ves <pair_peri>` | :doc:`polymorphic <pair_polymorphic>` | :doc:`reax <pair_reax>` |
|
| :doc:`peri/pmb (o) <pair_peri>` | :doc:`peri/ves <pair_peri>` | :doc:`polymorphic <pair_polymorphic>` | :doc:`reax <pair_reax>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`rebo (o) <pair_airebo>` | :doc:`resquared (go) <pair_resquared>` | :doc:`snap <pair_snap>` | :doc:`soft (go) <pair_soft>` |
|
| :doc:`rebo (o) <pair_airebo>` | :doc:`resquared (go) <pair_resquared>` | :doc:`snap <pair_snap>` | :doc:`soft (go) <pair_soft>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`sw (cgkio) <pair_sw>` | :doc:`table (gko) <pair_table>` | :doc:`tersoff (cgkio) <pair_tersoff>` | :doc:`tersoff/mod (gko) <pair_tersoff_mod>` |
|
| :doc:`sw (gkio) <pair_sw>` | :doc:`table (gko) <pair_table>` | :doc:`tersoff (gkio) <pair_tersoff>` | :doc:`tersoff/mod (gko) <pair_tersoff_mod>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`tersoff/zbl (gko) <pair_tersoff_zbl>` | :doc:`tip4p/cut (o) <pair_coul>` | :doc:`tip4p/long (o) <pair_coul>` | :doc:`tri/lj <pair_tri_lj>` |
|
| :doc:`tersoff/zbl (gko) <pair_tersoff_zbl>` | :doc:`tip4p/cut (o) <pair_coul>` | :doc:`tip4p/long (o) <pair_coul>` | :doc:`tri/lj <pair_tri_lj>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
| :doc:`vashishta (o) <pair_vashishta>` | :doc:`yukawa (go) <pair_yukawa>` | :doc:`yukawa/colloid (go) <pair_yukawa_colloid>` | :doc:`zbl (go) <pair_zbl>` |
|
| :doc:`vashishta (o) <pair_vashishta>` | :doc:`yukawa (go) <pair_yukawa>` | :doc:`yukawa/colloid (go) <pair_yukawa_colloid>` | :doc:`zbl (go) <pair_zbl>` |
|
||||||
+-----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
+----------------------------------------------------------+-----------------------------------------------------+----------------------------------------------------+-------------------------------------------------------+
|
||||||
|
|
||||||
These are additional pair styles in USER packages, which can be used
|
These are additional pair styles in USER packages, which can be used
|
||||||
if :ref:`LAMMPS is built with the appropriate package <start_3>`.
|
if :ref:`LAMMPS is built with the appropriate package <start_3>`.
|
||||||
@ -685,7 +685,7 @@ See the :doc:`bond_style <bond_style>` command for an overview of bond
|
|||||||
potentials. Click on the style itself for a full description. Some
|
potentials. Click on the style itself for a full description. Some
|
||||||
of the styles have accelerated versions, which can be used if LAMMPS
|
of the styles have accelerated versions, which can be used if LAMMPS
|
||||||
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
is built with the :doc:`appropriate accelerated package <Section_accelerate>`. 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.
|
KOKKOS, o = USER-OMP, t = OPT.
|
||||||
|
|
||||||
+---------------------------------------+-------------------------------------------+--------------------------------------+---------------------------------+
|
+---------------------------------------+-------------------------------------------+--------------------------------------+---------------------------------+
|
||||||
@ -714,8 +714,8 @@ See the :doc:`angle_style <angle_style>` command for an overview of
|
|||||||
angle potentials. Click on the style itself for a full description.
|
angle potentials. Click on the style itself for a full description.
|
||||||
Some of the styles have accelerated versions, which can be used if
|
Some of the styles have accelerated versions, which can be used if
|
||||||
LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. 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 =
|
||||||
KOKKOS, o = USER-OMP, t = OPT.
|
USER-OMP, t = OPT.
|
||||||
|
|
||||||
+--------------------------------------------------+----------------------------------------+----------------------------------------------+----------------------------------------------------+
|
+--------------------------------------------------+----------------------------------------+----------------------------------------------+----------------------------------------------------+
|
||||||
| :doc:`none <angle_none>` | :doc:`zero <angle_zero>` | :doc:`hybrid <angle_hybrid>` | :doc:`charmm (ko) <angle_charmm>` |
|
| :doc:`none <angle_none>` | :doc:`zero <angle_zero>` | :doc:`hybrid <angle_hybrid>` | :doc:`charmm (ko) <angle_charmm>` |
|
||||||
@ -745,8 +745,8 @@ See the :doc:`dihedral_style <dihedral_style>` command for an overview
|
|||||||
of dihedral potentials. Click on the style itself for a full
|
of dihedral potentials. Click on the style itself for a full
|
||||||
description. Some of the styles have accelerated versions, which can
|
description. Some of the styles have accelerated versions, which can
|
||||||
be used if LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
be used if LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. 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 =
|
||||||
KOKKOS, o = USER-OMP, t = OPT.
|
USER-OMP, t = OPT.
|
||||||
|
|
||||||
+-------------------------------------+------------------------------------------+-----------------------------------+-----------------------------------------------------+
|
+-------------------------------------+------------------------------------------+-----------------------------------+-----------------------------------------------------+
|
||||||
| :doc:`none <dihedral_none>` | :doc:`zero <dihedral_zero>` | :doc:`hybrid <dihedral_hybrid>` | :doc:`charmm (ko) <dihedral_charmm>` |
|
| :doc:`none <dihedral_none>` | :doc:`zero <dihedral_zero>` | :doc:`hybrid <dihedral_hybrid>` | :doc:`charmm (ko) <dihedral_charmm>` |
|
||||||
@ -776,8 +776,8 @@ See the :doc:`improper_style <improper_style>` command for an overview
|
|||||||
of improper potentials. Click on the style itself for a full
|
of improper potentials. Click on the style itself for a full
|
||||||
description. Some of the styles have accelerated versions, which can
|
description. Some of the styles have accelerated versions, which can
|
||||||
be used if LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
be used if LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. 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 =
|
||||||
KOKKOS, o = USER-OMP, t = OPT.
|
USER-OMP, t = OPT.
|
||||||
|
|
||||||
+----------------------------------+------------------------------------------+-----------------------------------------+-------------------------------------+
|
+----------------------------------+------------------------------------------+-----------------------------------------+-------------------------------------+
|
||||||
| :doc:`none <improper_none>` | :doc:`zero <improper_zero>` | :doc:`hybrid <improper_hybrid>` | :doc:`class2 (o) <improper_class2>` |
|
| :doc:`none <improper_none>` | :doc:`zero <improper_zero>` | :doc:`hybrid <improper_hybrid>` | :doc:`class2 (o) <improper_class2>` |
|
||||||
@ -803,13 +803,13 @@ See the :doc:`kspace_style <kspace_style>` command for an overview of
|
|||||||
Kspace solvers. Click on the style itself for a full description.
|
Kspace solvers. Click on the style itself for a full description.
|
||||||
Some of the styles have accelerated versions, which can be used if
|
Some of the styles have accelerated versions, which can be used if
|
||||||
LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. This is indicated by additional
|
LAMMPS is built with the :doc:`appropriate accelerated package <Section_accelerate>`. 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 =
|
||||||
KOKKOS, o = USER-OMP, t = OPT.
|
USER-OMP, t = OPT.
|
||||||
|
|
||||||
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
||||||
| :doc:`ewald (o) <kspace_style>` | :doc:`ewald/disp <kspace_style>` | :doc:`msm (o) <kspace_style>` | :doc:`msm/cg (o) <kspace_style>` |
|
| :doc:`ewald (o) <kspace_style>` | :doc:`ewald/disp <kspace_style>` | :doc:`msm (o) <kspace_style>` | :doc:`msm/cg (o) <kspace_style>` |
|
||||||
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
||||||
| :doc:`pppm (cgo) <kspace_style>` | :doc:`pppm/cg (o) <kspace_style>` | :doc:`pppm/disp <kspace_style>` | :doc:`pppm/disp/tip4p <kspace_style>` |
|
| :doc:`pppm (go) <kspace_style>` | :doc:`pppm/cg (o) <kspace_style>` | :doc:`pppm/disp <kspace_style>` | :doc:`pppm/disp/tip4p <kspace_style>` |
|
||||||
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
||||||
| :doc:`pppm/stagger <kspace_style>` | :doc:`pppm/tip4p (o) <kspace_style>` | | |
|
| :doc:`pppm/stagger <kspace_style>` | :doc:`pppm/tip4p (o) <kspace_style>` | | |
|
||||||
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
+------------------------------------+--------------------------------------+---------------------------------+---------------------------------------+
|
||||||
|
|||||||
@ -60,8 +60,6 @@ Lowercase directories
|
|||||||
+-------------+------------------------------------------------------------------+
|
+-------------+------------------------------------------------------------------+
|
||||||
| crack | crack propagation in a 2d solid |
|
| 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 |
|
| deposit | deposit atoms and molecules on a surface |
|
||||||
+-------------+------------------------------------------------------------------+
|
+-------------+------------------------------------------------------------------+
|
||||||
| dipole | point dipolar particles, 2d system |
|
| dipole | point dipolar particles, 2d system |
|
||||||
|
|||||||
@ -445,8 +445,8 @@ 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
|
Coulombic solver for NVIDIA GPUs. All of them have a "gpu" in their
|
||||||
style name. :doc:`Section accelerate gpu <accelerate_gpu>` gives
|
style name. :doc:`Section accelerate gpu <accelerate_gpu>` gives
|
||||||
details of what hardware and Cuda software is required on your system,
|
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
|
and how to build and use this package. See the KOKKOS package, which
|
||||||
packages, which also have GPU-enabled styles.
|
also has GPU-enabled styles.
|
||||||
|
|
||||||
Building LAMMPS with the GPU package requires first building the GPU
|
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.
|
library itself, which is a set of C and Cuda files in lib/gpu.
|
||||||
@ -594,9 +594,8 @@ which run with the Kokkos library to provide optimization for
|
|||||||
multicore CPUs (via OpenMP), NVIDIA GPUs, or the Intel Xeon Phi (in
|
multicore CPUs (via OpenMP), NVIDIA GPUs, or the Intel Xeon Phi (in
|
||||||
native mode). All of them have a "kk" in their style name. :doc:`Section accelerate kokkos <accelerate_kokkos>` gives details of what
|
native mode). All of them have a "kk" in their style name. :doc:`Section accelerate kokkos <accelerate_kokkos>` gives details of what
|
||||||
hardware and software is required on your system, and how to build and
|
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
|
use this package. See the GPU, OPT, USER-INTEL, USER-OMP packages,
|
||||||
packages, which also provide optimizations for the same range of
|
which also provide optimizations for the same range of hardware.
|
||||||
hardware.
|
|
||||||
|
|
||||||
Building with the KOKKOS package requires choosing which of 3 hardware
|
Building with the KOKKOS package requires choosing which of 3 hardware
|
||||||
options you are optimizing for: CPU acceleration via OpenMP, GPU
|
options you are optimizing for: CPU acceleration via OpenMP, GPU
|
||||||
@ -1520,8 +1519,6 @@ The current list of user-contributed packages is as follows:
|
|||||||
+--------------------------------------------+------------------------------------------------+-------------------------------------------------+---------------------------------------------------------+------------------+-------------------------+-------------+
|
+--------------------------------------------+------------------------------------------------+-------------------------------------------------+---------------------------------------------------------+------------------+-------------------------+-------------+
|
||||||
| :ref:`USER-COLVARS <USER-COLVARS>` | collective variables | Fiorin & Henin & Kohlmeyer (2) | :doc:`fix colvars <fix_colvars>` | USER/colvars | `colvars <colvars>`_ | lib/colvars |
|
| :ref:`USER-COLVARS <USER-COLVARS>` | collective variables | Fiorin & Henin & Kohlmeyer (2) | :doc:`fix colvars <fix_colvars>` | USER/colvars | `colvars <colvars>`_ | lib/colvars |
|
||||||
+--------------------------------------------+------------------------------------------------+-------------------------------------------------+---------------------------------------------------------+------------------+-------------------------+-------------+
|
+--------------------------------------------+------------------------------------------------+-------------------------------------------------+---------------------------------------------------------+------------------+-------------------------+-------------+
|
||||||
| :ref:`USER-CUDA <USER-CUDA>` | NVIDIA GPU styles | Christian Trott (U Tech Ilmenau) | :doc:`Section accelerate <accelerate_cuda>` | USER/cuda | - | lib/cuda |
|
|
||||||
+--------------------------------------------+------------------------------------------------+-------------------------------------------------+---------------------------------------------------------+------------------+-------------------------+-------------+
|
|
||||||
| :ref:`USER-DIFFRACTION <USER-DIFFRACTION>` | virutal x-ray and electron diffraction | Shawn Coleman (ARL) | :doc:`compute xrd <compute_xrd>` | USER/diffraction | - | - |
|
| :ref:`USER-DIFFRACTION <USER-DIFFRACTION>` | virutal x-ray and electron diffraction | Shawn Coleman (ARL) | :doc:`compute xrd <compute_xrd>` | USER/diffraction | - | - |
|
||||||
+--------------------------------------------+------------------------------------------------+-------------------------------------------------+---------------------------------------------------------+------------------+-------------------------+-------------+
|
+--------------------------------------------+------------------------------------------------+-------------------------------------------------+---------------------------------------------------------+------------------+-------------------------+-------------+
|
||||||
| :ref:`USER-DPD <USER-DPD>` | dissipative particle dynamics (DPD) | Larentzos & Mattox & Brennan (5) | src/USER-DPD/README | USER/dpd | - | - |
|
| :ref:`USER-DPD <USER-DPD>` | dissipative particle dynamics (DPD) | Larentzos & Mattox & Brennan (5) | src/USER-DPD/README | USER/dpd | - | - |
|
||||||
@ -1625,8 +1622,7 @@ documentation provided within the package.
|
|||||||
|
|
||||||
The "Example" column is a sub-directory in the examples directory of
|
The "Example" column is a sub-directory in the examples directory of
|
||||||
the distribution which has an input script that uses the package.
|
the distribution which has an input script that uses the package.
|
||||||
E.g. "peptide" refers to the examples/peptide directory. USER/cuda
|
E.g. "peptide" refers to the examples/peptide directory.
|
||||||
refers to the examples/USER/cuda directory.
|
|
||||||
|
|
||||||
The "Library" column lists an external library which must be built
|
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
|
first and which LAMMPS links to when it is built. If it is listed as
|
||||||
@ -1755,37 +1751,6 @@ have questions.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
.. _USER-CUDA:
|
|
||||||
|
|
||||||
USER-CUDA package
|
|
||||||
^^^^^^^^^^^^^^^^^
|
|
||||||
|
|
||||||
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:
|
|
||||||
|
|
||||||
:ref:`Section_accelerate <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
|
|
||||||
|
|
||||||
|
|
||||||
----------
|
|
||||||
|
|
||||||
|
|
||||||
.. _USER-DIFFRACTION:
|
.. _USER-DIFFRACTION:
|
||||||
|
|
||||||
USER-DIFFRACTION package
|
USER-DIFFRACTION package
|
||||||
|
|||||||
@ -358,10 +358,9 @@ long time (more than 2 billion atoms, more than 2 billion timesteps).
|
|||||||
See the :ref:`Additional build tips <start_2_4>` section below for more
|
See the :ref:`Additional build tips <start_2_4>` section below for more
|
||||||
details on these settings.
|
details on these settings.
|
||||||
|
|
||||||
Note that two packages, USER-ATC and USER-CUDA are not currently
|
Note that the USER-ATC package is not currently compatible with
|
||||||
compatible with -DLAMMPS_BIGBIG. Also the GPU package requires the
|
-DLAMMPS_BIGBIG. Also the GPU package requires the lib/gpu library to
|
||||||
lib/gpu library to be compiled with the same setting, or the link will
|
be compiled with the same setting, or the link will fail.
|
||||||
fail.
|
|
||||||
|
|
||||||
The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
|
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
|
MPI version does not recognize "long long" data types. In this case a
|
||||||
@ -1405,7 +1404,6 @@ 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
|
which may be used in any order. Either the full word or a one-or-two
|
||||||
letter abbreviation can be used:
|
letter abbreviation can be used:
|
||||||
|
|
||||||
* -c or -cuda
|
|
||||||
* -e or -echo
|
* -e or -echo
|
||||||
* -h or -help
|
* -h or -help
|
||||||
* -i or -in
|
* -i or -in
|
||||||
@ -1431,18 +1429,6 @@ For example, lmp_ibm might be launched as follows:
|
|||||||
|
|
||||||
Here are the details on the options:
|
Here are the details on the options:
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
-cuda on/off
|
|
||||||
|
|
||||||
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 :ref:`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.
|
|
||||||
|
|
||||||
.. parsed-literal::
|
.. parsed-literal::
|
||||||
|
|
||||||
-echo style
|
-echo style
|
||||||
@ -1489,8 +1475,7 @@ above in :ref:`Section 2.3 <start_3>`, this switch must be set to enable
|
|||||||
running with the KOKKOS-enabled styles the package provides. If the
|
running with the KOKKOS-enabled styles the package provides. If the
|
||||||
switch is not set (the default), LAMMPS will operate as if the KOKKOS
|
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
|
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
|
the GPU or USER-OMP packages, for testing or benchmarking purposes.
|
||||||
purposes.
|
|
||||||
|
|
||||||
Additional optional keyword/value pairs can be specified which
|
Additional optional keyword/value pairs can be specified which
|
||||||
determine how Kokkos will use the underlying hardware on your
|
determine how Kokkos will use the underlying hardware on your
|
||||||
@ -1802,33 +1787,33 @@ partition screen files file.N.
|
|||||||
-suffix style args
|
-suffix style args
|
||||||
|
|
||||||
Use variants of various styles if they exist. The specified style can
|
Use variants of various styles if they exist. The specified style can
|
||||||
be *cuda*\ , *gpu*\ , *intel*\ , *kk*\ , *omp*\ , *opt*\ , or *hybrid*\ . These refer
|
be *cuda*\ , *gpu*\ , *intel*\ , *kk*\ , *omp*\ , *opt*\ , or *hybrid*\ . These
|
||||||
to optional packages that LAMMPS can be built with, as described above in
|
refer to optional packages that LAMMPS can be built with, as described
|
||||||
:ref:`Section 2.3 <start_3>`. The "cuda" style corresponds to the USER-CUDA
|
above in :ref:`Section 2.3 <start_3>`. The "gpu" style corresponds to the
|
||||||
package, the "gpu" style to the GPU package, the "intel" style to the
|
GPU package, the "intel" style to the USER-INTEL package, the "kk"
|
||||||
USER-INTEL package, the "kk" style to the KOKKOS package, the "opt"
|
style to the KOKKOS package, the "opt" style to the OPT package, and
|
||||||
style to the OPT package, and the "omp" style to the USER-OMP package. The
|
the "omp" style to the USER-OMP package. The hybrid style is the only
|
||||||
hybrid style is the only style that accepts arguments. It allows for two
|
style that accepts arguments. It allows for two packages to be
|
||||||
packages to be specified. The first package specified is the default and
|
specified. The first package specified is the default and will be used
|
||||||
will be used if it is available. If no style is available for the first
|
if it is available. If no style is available for the first package,
|
||||||
package, the style for the second package will be used if available. For
|
the style for the second package will be used if available. For
|
||||||
example, "-suffix hybrid intel omp" will use styles from the USER-INTEL
|
example, "-suffix hybrid intel omp" will use styles from the
|
||||||
package if they are installed and available, but styles for the USER-OMP
|
USER-INTEL package if they are installed and available, but styles for
|
||||||
package otherwise.
|
the USER-OMP package otherwise.
|
||||||
|
|
||||||
Along with the "-package" command-line switch, this is a convenient
|
Along with the "-package" command-line switch, this is a convenient
|
||||||
mechanism for invoking accelerator packages and their options without
|
mechanism for invoking accelerator packages and their options without
|
||||||
having to edit an input script.
|
having to edit an input script.
|
||||||
|
|
||||||
As an example, all of the packages provide a :doc:`pair_style lj/cut <pair_lj>` variant, with style names lj/cut/cuda,
|
As an example, all of the packages provide a :doc:`pair_style lj/cut <pair_lj>` variant, with style names lj/cut/gpu,
|
||||||
lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A
|
lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt. A variant style
|
||||||
variant style can be specified explicitly in your input script,
|
can be specified explicitly in your input script, e.g. pair_style
|
||||||
e.g. pair_style lj/cut/gpu. If the -suffix switch is used the
|
lj/cut/gpu. If the -suffix switch is used the specified suffix
|
||||||
specified suffix (cuda,gpu,intel,kk,omp,opt) is automatically appended
|
(cuda,gpu,intel,kk,omp,opt) is automatically appended whenever your
|
||||||
whenever your input script command creates a new
|
input script command creates a new :doc:`atom <atom_style>`,
|
||||||
:doc:`atom <atom_style>`, :doc:`pair <pair_style>`, :doc:`fix <fix>`,
|
:doc:`pair <pair_style>`, :doc:`fix <fix>`, :doc:`compute <compute>`, or
|
||||||
:doc:`compute <compute>`, or :doc:`run <run_style>` style. If the variant
|
:doc:`run <run_style>` style. If the variant version does not exist,
|
||||||
version does not exist, the standard version is created.
|
the standard version is created.
|
||||||
|
|
||||||
For the GPU package, using this command-line switch also invokes the
|
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
|
default GPU settings, as if the command "package gpu 1" were used at
|
||||||
|
|||||||
@ -1,223 +0,0 @@
|
|||||||
:doc:`Return to Section accelerate overview <Section_accelerate>`
|
|
||||||
|
|
||||||
5.USER-CUDA package
|
|
||||||
-------------------
|
|
||||||
|
|
||||||
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.
|
|
||||||
* The speed-up advantage of this approach is typically better when the
|
|
||||||
number of atoms per GPU is large
|
|
||||||
* 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.
|
|
||||||
* Neighbor lists are constructed on the GPU.
|
|
||||||
* The package only supports use of a single MPI task, running on a
|
|
||||||
single CPU (core), assigned to each GPU.
|
|
||||||
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
|
|
||||||
|
|
||||||
The latter two steps can be done using the "-pk cuda" and "-sf cuda"
|
|
||||||
:ref:`command-line switches <start_7>` respectively. Or
|
|
||||||
the effect of the "-pk" or "-sf" switches can be duplicated by adding
|
|
||||||
the :doc:`package cuda <package>` or :doc:`suffix cuda <suffix>` 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 :ref:`Section 2.4 <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:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
Make.py -p cuda -cuda mode=single arch=20 -o cuda -a lib-cuda file mpi
|
|
||||||
|
|
||||||
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:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
make
|
|
||||||
|
|
||||||
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.
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
*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
|
|
||||||
|
|
||||||
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
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
cd lammps/src
|
|
||||||
make yes-user-cuda
|
|
||||||
make machine
|
|
||||||
|
|
||||||
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" :ref:`command-line switch <start_7>` to enable the USER-CUDA package.
|
|
||||||
The "-c on" switch also issues a default :doc:`package cuda 1 <package>`
|
|
||||||
command which sets various USER-CUDA options to default values, as
|
|
||||||
discussed on the :doc:`package <package>` command doc page.
|
|
||||||
|
|
||||||
Use the "-sf cuda" :ref:`command-line switch <start_7>`,
|
|
||||||
which will automatically append "cuda" to styles that support it. Use
|
|
||||||
the "-pk cuda Ng" :ref:`command-line switch <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 :doc:`package cuda <package>` options.
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
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
|
|
||||||
|
|
||||||
The syntax for the "-pk" switch is the same as same as the "package
|
|
||||||
cuda" command. See the :doc:`package <package>` 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 :doc:`package cuda <package>` command is
|
|
||||||
to set the Newton flag to "off" for both pairwise and bonded
|
|
||||||
interactions. This typically gives fastest performance. If the
|
|
||||||
:doc:`newton <newton>` 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" :ref:`command-line switch <start_7>` to enable the USER-CUDA package.
|
|
||||||
|
|
||||||
Use the :doc:`suffix cuda <suffix>` command, or you can explicitly add a
|
|
||||||
"cuda" suffix to individual styles in your input script, e.g.
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
pair_style lj/cut/cuda 2.5
|
|
||||||
|
|
||||||
You only need to use the :doc:`package cuda <package>` 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" :ref:`command-line switch <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.
|
|
||||||
* 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.
|
|
||||||
Restrictions
|
|
||||||
""""""""""""
|
|
||||||
|
|
||||||
|
|
||||||
None.
|
|
||||||
|
|
||||||
|
|
||||||
.. _lws: http://lammps.sandia.gov
|
|
||||||
.. _ld: Manual.html
|
|
||||||
.. _lc: Section_commands.html#comm
|
|
||||||
@ -124,9 +124,8 @@ multiple threads can be launched by each MPI task running on a CPU.
|
|||||||
|
|
||||||
To build with Kokkos support for NVIDIA GPUs, NVIDIA Cuda software
|
To build with Kokkos support for NVIDIA GPUs, NVIDIA Cuda software
|
||||||
version 6.5 or later must be installed on your system. See the
|
version 6.5 or later must be installed on your system. See the
|
||||||
discussion for the :doc:`USER-CUDA <accelerate_cuda>` and
|
discussion for the :doc:`GPU <accelerate_gpu>` package for details of
|
||||||
:doc:`GPU <accelerate_gpu>` packages for details of how to check and do
|
how to check and do this.
|
||||||
this.
|
|
||||||
|
|
||||||
.. note::
|
.. note::
|
||||||
|
|
||||||
@ -393,8 +392,8 @@ Generally speaking, the following rules of thumb apply:
|
|||||||
* When running on CPUs only, with multiple threads per MPI task,
|
* When running on CPUs only, with multiple threads per MPI task,
|
||||||
performance of a KOKKOS style is a bit slower than the USER-OMP
|
performance of a KOKKOS style is a bit slower than the USER-OMP
|
||||||
package.
|
package.
|
||||||
* When running on GPUs, KOKKOS is typically faster than the USER-CUDA
|
* When running large number of atoms per GPU, KOKKOS is typically faster
|
||||||
and GPU packages.
|
than the GPU package.
|
||||||
* When running on Intel Xeon Phi, KOKKOS is not as fast as
|
* When running on Intel Xeon Phi, KOKKOS is not as fast as
|
||||||
the USER-INTEL package, which is optimized for that hardware.
|
the USER-INTEL package, which is optimized for that hardware.
|
||||||
See the `Benchmark page <http://lammps.sandia.gov/bench.html>`_ of the
|
See the `Benchmark page <http://lammps.sandia.gov/bench.html>`_ of the
|
||||||
|
|||||||
@ -59,7 +59,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -85,7 +85,7 @@ same value from the Ea formula.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -93,9 +93,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -42,7 +42,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -47,7 +47,7 @@ internally.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -55,7 +55,7 @@ geometry.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -45,7 +45,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -57,7 +57,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -47,7 +47,7 @@ internally.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -78,7 +78,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_6>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_6>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -41,7 +41,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -49,9 +49,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -40,7 +40,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -53,7 +53,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -49,7 +49,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -132,7 +132,7 @@ one that matches the specified keyword.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -140,9 +140,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -22,7 +22,7 @@ Syntax
|
|||||||
template-ID = ID of molecule template specified in a separate :doc:`molecule <molecule>` command
|
template-ID = ID of molecule template specified in a separate :doc:`molecule <molecule>` command
|
||||||
*hybrid* args = list of one or more sub-styles, each with their args
|
*hybrid* args = list of one or more sub-styles, each with their args
|
||||||
|
|
||||||
* 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*
|
* accelerated styles (with same args) = *angle/kk* or *atomic/kk* or *bond/kk* or *charge/kk* or *full/kk* or *molecular/kk*
|
||||||
|
|
||||||
|
|
||||||
Examples
|
Examples
|
||||||
@ -33,7 +33,6 @@ Examples
|
|||||||
atom_style atomic
|
atom_style atomic
|
||||||
atom_style bond
|
atom_style bond
|
||||||
atom_style full
|
atom_style full
|
||||||
atom_style full/cuda
|
|
||||||
atom_style body nparticle 2 10
|
atom_style body nparticle 2 10
|
||||||
atom_style hybrid charge bond
|
atom_style hybrid charge bond
|
||||||
atom_style hybrid charge body nparticle 2 5
|
atom_style hybrid charge body nparticle 2 5
|
||||||
@ -254,7 +253,7 @@ styles; see :doc:`this section <Section_modify>`.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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
|
corresponding style without the suffix. They have been optimized to
|
||||||
run faster, depending on your available hardware, as discussed in
|
run faster, depending on your available hardware, as discussed in
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
||||||
@ -265,10 +264,8 @@ Note that other acceleration packages in LAMMPS, specifically the GPU,
|
|||||||
USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom
|
USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom
|
||||||
styles.
|
styles.
|
||||||
|
|
||||||
The accelerated styles are part of the USER-CUDA and KOKKOS packages
|
The accelerated styles are part of the KOKKOS package. They are only
|
||||||
respectively. They are only enabled if LAMMPS was built with those
|
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
packages. See the :ref:`Making LAMMPS <start_3>` section
|
|
||||||
for more info.
|
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -47,7 +47,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -52,7 +52,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -60,9 +60,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -54,7 +54,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -62,9 +62,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -50,7 +50,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -49,7 +49,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -47,7 +47,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -45,7 +45,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -45,7 +45,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -81,7 +81,7 @@ status of broken bonds or permanently delete them, e.g.:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -89,9 +89,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -129,7 +129,7 @@ one that matches the specified keyword.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -137,9 +137,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
compute pe command
|
compute pe command
|
||||||
==================
|
==================
|
||||||
|
|
||||||
compute pe/cuda command
|
|
||||||
=======================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -67,29 +64,6 @@ See the "thermo_style" command for more details.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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 :doc:`Section_accelerate <Section_accelerate>`
|
|
||||||
of the manual. The accelerated styles take the same arguments and
|
|
||||||
should produce the same results, except for round-off and precision
|
|
||||||
issues.
|
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <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 :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
|
||||||
use the :doc:`suffix <suffix>` command in your input script.
|
|
||||||
|
|
||||||
See :doc:`Section_accelerate <Section_accelerate>` of the manual for
|
|
||||||
more instructions on how to use the accelerated styles effectively.
|
|
||||||
|
|
||||||
|
|
||||||
----------
|
|
||||||
|
|
||||||
|
|
||||||
**Output info:**
|
**Output info:**
|
||||||
|
|
||||||
This compute calculates a global scalar (the potential energy). This
|
This compute calculates a global scalar (the potential energy). This
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
compute pressure command
|
compute pressure command
|
||||||
========================
|
========================
|
||||||
|
|
||||||
compute pressure/cuda command
|
|
||||||
=============================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -103,7 +100,7 @@ where "thermo_temp" is the ID of a similarly defined compute of style
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -111,9 +108,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
compute temp command
|
compute temp command
|
||||||
====================
|
====================
|
||||||
|
|
||||||
compute temp/cuda command
|
|
||||||
=========================
|
|
||||||
|
|
||||||
compute temp/kk command
|
compute temp/kk command
|
||||||
=======================
|
=======================
|
||||||
|
|
||||||
@ -74,7 +71,7 @@ thermostatting.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -82,9 +79,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
compute temp/partial command
|
compute temp/partial command
|
||||||
============================
|
============================
|
||||||
|
|
||||||
compute temp/partial/cuda command
|
|
||||||
=================================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -74,7 +71,7 @@ thermostatting.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -82,9 +79,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -81,7 +81,7 @@ need any 1-4 information.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -89,9 +89,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -144,7 +144,7 @@ listed under a "BondBond13 Coeffs" heading and you must leave out the
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -152,9 +152,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -56,7 +56,7 @@ commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -64,9 +64,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -47,7 +47,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -57,7 +57,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -50,7 +50,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -44,7 +44,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -52,9 +52,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -44,7 +44,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -52,9 +52,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -56,7 +56,7 @@ or :doc:`read_restart <read_restart>` commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -64,9 +64,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -45,7 +45,7 @@ commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -189,7 +189,7 @@ that matches the specified keyword.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -197,9 +197,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_6>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_6>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix addforce command
|
fix addforce command
|
||||||
====================
|
====================
|
||||||
|
|
||||||
fix addforce/cuda command
|
|
||||||
=========================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -118,15 +115,15 @@ converge properly.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
Styles with a *cuda* suffix are functionally the same as the
|
Styles with a uffix are functionally the same as the corresponding
|
||||||
corresponding style without the suffix. They have been optimized to
|
style without the suffix. They have been optimized to run faster,
|
||||||
run faster, depending on your available hardware, as discussed in
|
depending on your available hardware, as discussed in
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
||||||
accelerated styles take the same arguments and should produce the same
|
accelerated styles take the same arguments and should produce the same
|
||||||
results, except for round-off and precision issues.
|
results, except for round-off and precision issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA package. They are
|
These accelerated styles are part of the ackage. They are only
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix aveforce command
|
fix aveforce command
|
||||||
====================
|
====================
|
||||||
|
|
||||||
fix aveforce/cuda command
|
|
||||||
=========================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -76,15 +73,15 @@ to it.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
Styles with a *cuda* suffix are functionally the same as the
|
Styles with a uffix are functionally the same as the corresponding
|
||||||
corresponding style without the suffix. They have been optimized to
|
style without the suffix. They have been optimized to run faster,
|
||||||
run faster, depending on your available hardware, as discussed in
|
depending on your available hardware, as discussed in
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
||||||
accelerated styles take the same arguments and should produce the same
|
accelerated styles take the same arguments and should produce the same
|
||||||
results, except for round-off and precision issues.
|
results, except for round-off and precision issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA package. They are
|
These accelerated styles are part of the ackage. They are only
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -570,7 +570,7 @@ command if you want to include lattice spacings in a variable formula.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -578,9 +578,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix enforce2d command
|
fix enforce2d command
|
||||||
=====================
|
=====================
|
||||||
|
|
||||||
fix enforce2d/cuda command
|
|
||||||
==========================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -34,15 +31,15 @@ not move from their initial z coordinate.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
Styles with a *cuda* suffix are functionally the same as the
|
Styles with a uffix are functionally the same as the corresponding
|
||||||
corresponding style without the suffix. They have been optimized to
|
style without the suffix. They have been optimized to run faster,
|
||||||
run faster, depending on your available hardware, as discussed in
|
depending on your available hardware, as discussed in
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
||||||
accelerated styles take the same arguments and should produce the same
|
accelerated styles take the same arguments and should produce the same
|
||||||
results, except for round-off and precision issues.
|
results, except for round-off and precision issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA package. They are
|
These accelerated styles are part of the ackage. They are only
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix freeze command
|
fix freeze command
|
||||||
==================
|
==================
|
||||||
|
|
||||||
fix freeze/cuda command
|
|
||||||
=======================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -38,15 +35,15 @@ using :doc:`fix setforce <fix_setforce>`.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
Styles with a *cuda* suffix are functionally the same as the
|
Styles with a uffix are functionally the same as the corresponding
|
||||||
corresponding style without the suffix. They have been optimized to
|
style without the suffix. They have been optimized to run faster,
|
||||||
run faster, depending on your available hardware, as discussed in
|
depending on your available hardware, as discussed in
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
||||||
accelerated styles take the same arguments and should produce the same
|
accelerated styles take the same arguments and should produce the same
|
||||||
results, except for round-off and precision issues.
|
results, except for round-off and precision issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA package. They are
|
These accelerated styles are part of the ackage. They are only
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -339,6 +339,10 @@ may no longer exist since it might have been deleted by the first
|
|||||||
fix gcmc command. An existing template molecule will need to be
|
fix gcmc command. An existing template molecule will need to be
|
||||||
referenced by the user for each subsequent fix gcmc command.
|
referenced by the user for each subsequent fix gcmc command.
|
||||||
|
|
||||||
|
Because molecule insertion does not work in combination with
|
||||||
|
fix rigid, simulataneous use of fix rigid or fix rigid/small
|
||||||
|
with this fix is not allowed.
|
||||||
|
|
||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix gravity command
|
fix gravity command
|
||||||
===================
|
===================
|
||||||
|
|
||||||
fix gravity/cuda command
|
|
||||||
========================
|
|
||||||
|
|
||||||
fix gravity/omp command
|
fix gravity/omp command
|
||||||
=======================
|
=======================
|
||||||
|
|
||||||
@ -99,7 +96,7 @@ field.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -107,9 +104,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -274,7 +274,7 @@ generates an average temperature of 220 K, instead of 300 K.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -282,9 +282,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix nvt command
|
fix nvt command
|
||||||
===============
|
===============
|
||||||
|
|
||||||
fix nvt/cuda command
|
|
||||||
====================
|
|
||||||
|
|
||||||
fix nvt/intel command
|
fix nvt/intel command
|
||||||
=====================
|
=====================
|
||||||
|
|
||||||
@ -18,9 +15,6 @@ fix nvt/omp command
|
|||||||
fix npt command
|
fix npt command
|
||||||
===============
|
===============
|
||||||
|
|
||||||
fix npt/cuda command
|
|
||||||
====================
|
|
||||||
|
|
||||||
fix npt/intel command
|
fix npt/intel command
|
||||||
=====================
|
=====================
|
||||||
|
|
||||||
@ -543,7 +537,7 @@ the various ways to do this.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -551,9 +545,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -86,7 +86,7 @@ It also means that changing attributes of *thermo_temp* or
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -94,9 +94,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -83,7 +83,7 @@ It also means that changing attributes of *thermo_temp* or
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -86,7 +86,7 @@ It also means that changing attributes of *thermo_temp* or
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -94,9 +94,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -153,7 +153,7 @@ It also means that changing attributes of *thermo_temp* or
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -161,9 +161,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -108,7 +108,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -116,9 +116,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -105,7 +105,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -113,9 +113,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -107,7 +107,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -115,9 +115,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix nve command
|
fix nve command
|
||||||
===============
|
===============
|
||||||
|
|
||||||
fix nve/cuda command
|
|
||||||
====================
|
|
||||||
|
|
||||||
fix nve/intel command
|
fix nve/intel command
|
||||||
=====================
|
=====================
|
||||||
|
|
||||||
@ -44,7 +41,7 @@ ensemble.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -52,9 +49,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -47,7 +47,7 @@ This fix is not invoked during :doc:`energy minimization <minimize>`.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -53,7 +53,7 @@ e.g. spheroids via use of the :doc:`atom_style hybrid sphere dipole <atom_style>
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -89,7 +89,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -97,9 +97,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -86,7 +86,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -94,9 +94,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -114,7 +114,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -122,9 +122,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -89,7 +89,7 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -97,9 +97,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -68,7 +68,7 @@ equilibration calculation is written to the specifed file.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -689,7 +689,7 @@ rigid/nvt.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -697,9 +697,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix setforce command
|
fix setforce command
|
||||||
====================
|
====================
|
||||||
|
|
||||||
fix setforce/cuda command
|
|
||||||
=========================
|
|
||||||
|
|
||||||
fix setforce/kk command
|
fix setforce/kk command
|
||||||
=======================
|
=======================
|
||||||
|
|
||||||
@ -77,7 +74,7 @@ to it.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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
|
corresponding style without the suffix. They have been optimized to
|
||||||
run faster, depending on your available hardware, as discussed in
|
run faster, depending on your available hardware, as discussed in
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
||||||
@ -85,10 +82,10 @@ accelerated styles take the same arguments and should produce the same
|
|||||||
results, except for round-off and precision issues.
|
results, except for round-off and precision issues.
|
||||||
|
|
||||||
The region keyword is also supported by Kokkos, but a Kokkos-enabled
|
The region keyword is also supported by Kokkos, but a Kokkos-enabled
|
||||||
region must be used. See the region :doc:`region <region>` command for more
|
region must be used. See the region :doc:`region <region>` command for
|
||||||
information.
|
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 :ref:`Making LAMMPS <start_3>` section for more info.
|
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix shake command
|
fix shake command
|
||||||
=================
|
=================
|
||||||
|
|
||||||
fix shake/cuda command
|
|
||||||
======================
|
|
||||||
|
|
||||||
fix rattle command
|
fix rattle command
|
||||||
==================
|
==================
|
||||||
|
|
||||||
@ -165,15 +162,15 @@ info of atoms in the molecule.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
Styles with a *cuda* suffix are functionally the same as the
|
Styles with a uffix are functionally the same as the corresponding
|
||||||
corresponding style without the suffix. They have been optimized to
|
style without the suffix. They have been optimized to run faster,
|
||||||
run faster, depending on your available hardware, as discussed in
|
depending on your available hardware, as discussed in
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
||||||
accelerated styles take the same arguments and should produce the same
|
accelerated styles take the same arguments and should produce the same
|
||||||
results, except for round-off and precision issues.
|
results, except for round-off and precision issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA package. They are
|
These accelerated styles are part of the ackage. They are only
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix temp/berendsen command
|
fix temp/berendsen command
|
||||||
==========================
|
==========================
|
||||||
|
|
||||||
fix temp/berendsen/cuda command
|
|
||||||
===============================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -114,27 +111,6 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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
|
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
|
||||||
accelerated styles take the same arguments and should produce the same
|
|
||||||
results, except for round-off and precision issues.
|
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA package. They are
|
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <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 :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
|
||||||
use the :doc:`suffix <suffix>` command in your input script.
|
|
||||||
|
|
||||||
See :doc:`Section_accelerate <Section_accelerate>` of the manual for
|
|
||||||
more instructions on how to use the accelerated styles effectively.
|
|
||||||
|
|
||||||
|
|
||||||
----------
|
|
||||||
|
|
||||||
|
|
||||||
Restart, fix_modify, output, run start/stop, minimize info
|
Restart, fix_modify, output, run start/stop, minimize info
|
||||||
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
|||||||
@ -3,12 +3,6 @@
|
|||||||
fix temp/rescale command
|
fix temp/rescale command
|
||||||
========================
|
========================
|
||||||
|
|
||||||
fix temp/rescale/cuda command
|
|
||||||
=============================
|
|
||||||
|
|
||||||
fix temp/rescale/limit/cuda command
|
|
||||||
===================================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -124,27 +118,6 @@ thermal degrees of freedom, and the bias is added back in.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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
|
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
|
||||||
accelerated styles take the same arguments and should produce the same
|
|
||||||
results, except for round-off and precision issues.
|
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA package. They are
|
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <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 :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
|
||||||
use the :doc:`suffix <suffix>` command in your input script.
|
|
||||||
|
|
||||||
See :doc:`Section_accelerate <Section_accelerate>` of the manual for
|
|
||||||
more instructions on how to use the accelerated styles effectively.
|
|
||||||
|
|
||||||
|
|
||||||
----------
|
|
||||||
|
|
||||||
|
|
||||||
Restart, fix_modify, output, run start/stop, minimize info
|
Restart, fix_modify, output, run start/stop, minimize info
|
||||||
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
fix viscous command
|
fix viscous command
|
||||||
===================
|
===================
|
||||||
|
|
||||||
fix viscous/cuda command
|
|
||||||
========================
|
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
@ -87,27 +84,6 @@ easily be used as a thermostat.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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
|
|
||||||
:doc:`Section_accelerate <Section_accelerate>` of the manual. The
|
|
||||||
accelerated styles take the same arguments and should produce the same
|
|
||||||
results, except for round-off and precision issues.
|
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA package. They are
|
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <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 :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
|
||||||
use the :doc:`suffix <suffix>` command in your input script.
|
|
||||||
|
|
||||||
See :doc:`Section_accelerate <Section_accelerate>` of the manual for
|
|
||||||
more instructions on how to use the accelerated styles effectively.
|
|
||||||
|
|
||||||
|
|
||||||
----------
|
|
||||||
|
|
||||||
|
|
||||||
Restart, fix_modify, output, run start/stop, minimize info
|
Restart, fix_modify, output, run start/stop, minimize info
|
||||||
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
||||||
|
|
||||||
|
|||||||
@ -152,7 +152,7 @@ perturbation on the particles:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -160,9 +160,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -90,7 +90,7 @@ radians internally; hence the units of M are in energy/radian^2.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -98,9 +98,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -60,7 +60,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -68,9 +68,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -60,7 +60,7 @@ commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -68,9 +68,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -53,7 +53,7 @@ commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -66,7 +66,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -74,9 +74,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -64,7 +64,7 @@ internally; hence the units of K are in energy/radian^2.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -72,9 +72,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -56,7 +56,7 @@ commands:
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -64,9 +64,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -280,7 +280,7 @@ relative RMS error.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -298,7 +298,7 @@ calculation can be performed concurrently on the GPU while other
|
|||||||
calculations for non-bonded and bonded force calculation are performed
|
calculations for non-bonded and bonded force calculation are performed
|
||||||
on the CPU.
|
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
|
KOKKOS, USER-OMP, and OPT packages respectively. They are only
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
@ -313,10 +313,10 @@ Note that the long-range electrostatic solvers in LAMMPS assume conducting
|
|||||||
metal (tinfoil) boundary conditions for both charge and dipole
|
metal (tinfoil) boundary conditions for both charge and dipole
|
||||||
interactions. Vacuum boundary conditions are not currently supported.
|
interactions. Vacuum boundary conditions are not currently supported.
|
||||||
|
|
||||||
The *ewald/disp*\ , *ewald*\ , *pppm*\ , and *msm* styles support
|
The *ewald/disp*\ , *ewald*\ , *pppm*\ , and *msm* styles support
|
||||||
non-orthogonal (triclinic symmetry) simulation boxes. However, triclinic
|
non-orthogonal (triclinic symmetry) simulation boxes. However,
|
||||||
simulation cells may not yet be supported by suffix versions of these
|
triclinic simulation cells may not yet be supported by suffix versions
|
||||||
styles (such as *pppm/cuda*\ ).
|
of these styles.
|
||||||
|
|
||||||
All of the kspace styles are part of the KSPACE package. They are
|
All of the kspace styles are part of the KSPACE package. They are
|
||||||
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info. Note that
|
only enabled if LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info. Note that
|
||||||
|
|||||||
@ -10,26 +10,10 @@ Syntax
|
|||||||
|
|
||||||
package style args
|
package style args
|
||||||
|
|
||||||
* style = *cuda* or *gpu* or *intel* or *kokkos* or *omp*
|
* style = *gpu* or *intel* or *kokkos* or *omp*
|
||||||
* args = arguments specific to the style
|
* args = arguments specific to the style
|
||||||
.. parsed-literal::
|
.. parsed-literal::
|
||||||
|
|
||||||
*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 ...
|
*gpu* args = Ngpu keyword value ...
|
||||||
Ngpu = # of GPUs per node
|
Ngpu = # of GPUs per node
|
||||||
zero or more keyword/value pairs may be appended
|
zero or more keyword/value pairs may be appended
|
||||||
@ -111,8 +95,6 @@ Examples
|
|||||||
package gpu 1
|
package gpu 1
|
||||||
package gpu 1 split 0.75
|
package gpu 1 split 0.75
|
||||||
package gpu 2 split -1.0
|
package gpu 2 split -1.0
|
||||||
package cuda 2 gpuID 0 2
|
|
||||||
package cuda 1 test 3948
|
|
||||||
package kokkos neigh half comm device
|
package kokkos neigh half comm device
|
||||||
package omp 0 neigh no
|
package omp 0 neigh no
|
||||||
package omp 4
|
package omp 4
|
||||||
@ -124,8 +106,8 @@ Description
|
|||||||
|
|
||||||
This command invokes package-specific settings for the various
|
This command invokes package-specific settings for the various
|
||||||
accelerator packages available in LAMMPS. Currently the following
|
accelerator packages available in LAMMPS. Currently the following
|
||||||
packages use settings from this command: USER-CUDA, GPU, USER-INTEL,
|
packages use settings from this command: GPU, USER-INTEL, KOKKOS, and
|
||||||
KOKKOS, and USER-OMP.
|
USER-OMP.
|
||||||
|
|
||||||
If this command is specified in an input script, it must be near the
|
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
|
top of the script, before the simulation box has been defined. This
|
||||||
@ -143,10 +125,8 @@ without using it in a particular simulation). However, in all cases,
|
|||||||
a default version of the command is typically invoked by other
|
a default version of the command is typically invoked by other
|
||||||
accelerator settings.
|
accelerator settings.
|
||||||
|
|
||||||
The USER-CUDA and KOKKOS packages require a "-c on" or "-k on"
|
The KOKKOS package requires a "-k on" :ref:`command-line switch <start_7>` respectively, which invokes a
|
||||||
:ref:`command-line switch <start_7>` respectively, which
|
"package kokkos" command with default settings.
|
||||||
invokes a "package cuda" or "package kokkos" command with default
|
|
||||||
settings.
|
|
||||||
|
|
||||||
For the GPU, USER-INTEL, and USER-OMP packages, if a "-sf gpu" or "-sf
|
For the GPU, USER-INTEL, and USER-OMP packages, if a "-sf gpu" or "-sf
|
||||||
intel" or "-sf omp" :ref:`command-line switch <start_7>`
|
intel" or "-sf omp" :ref:`command-line switch <start_7>`
|
||||||
@ -172,66 +152,6 @@ for speeding up LAMMPS simulations.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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 :doc:`newton <newton>`
|
|
||||||
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:
|
|
||||||
|
|
||||||
.. parsed-literal::
|
|
||||||
|
|
||||||
package cuda 2 gpuID 0 2
|
|
||||||
|
|
||||||
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.
|
|
||||||
|
|
||||||
|
|
||||||
----------
|
|
||||||
|
|
||||||
|
|
||||||
The *gpu* style invokes settings associated with the use of the GPU
|
The *gpu* style invokes settings associated with the use of the GPU
|
||||||
package.
|
package.
|
||||||
|
|
||||||
@ -620,9 +540,6 @@ Restrictions
|
|||||||
This command cannot be used after the simulation box is defined by a
|
This command cannot be used after the simulation box is defined by a
|
||||||
:doc:`read_data <read_data>` or :doc:`create_box <create_box>` command.
|
:doc:`read_data <read_data>` or :doc:`create_box <create_box>` command.
|
||||||
|
|
||||||
The cuda style of this command can only be invoked if LAMMPS was built
|
|
||||||
with the USER-CUDA package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
|
||||||
|
|
||||||
The gpu style of this command can only be invoked if LAMMPS was built
|
The gpu style of this command can only be invoked if LAMMPS was built
|
||||||
with the GPU package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
with the GPU package. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
@ -643,13 +560,6 @@ Related commands
|
|||||||
Default
|
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" :ref:`command-line switch <start_7>`. You can change them bu using the
|
|
||||||
package cuda command in your input script or via the "-pk cuda"
|
|
||||||
:ref:`command-line switch <start_7>`.
|
|
||||||
|
|
||||||
For the GPU package, the default is Ngpu = 1 and the option defaults
|
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
|
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
|
to Ngpu-1, tpa = 1, and device = not used. These settings are made
|
||||||
|
|||||||
@ -134,7 +134,7 @@ array tabulated with a scaling by r.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -142,9 +142,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -168,7 +168,7 @@ AIREBO-M Morse potentials were parameterized using a cutoff of
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -176,9 +176,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -57,7 +57,7 @@ Rc is used.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -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
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -15,9 +15,6 @@ pair_style born/coul/long command
|
|||||||
pair_style born/coul/long/cs command
|
pair_style born/coul/long/cs command
|
||||||
====================================
|
====================================
|
||||||
|
|
||||||
pair_style born/coul/long/cuda command
|
|
||||||
======================================
|
|
||||||
|
|
||||||
pair_style born/coul/long/gpu command
|
pair_style born/coul/long/gpu command
|
||||||
=====================================
|
=====================================
|
||||||
|
|
||||||
@ -159,7 +156,7 @@ same global Coulombic cutoff specified in the pair_style command.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -167,9 +164,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -81,16 +81,16 @@ must be specified.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`this section <Section_accelerate>` of
|
hardware, as discussed in :doc:`this section <Section_accelerate>` of
|
||||||
the manual. The accelerated styles take the same arguments and should
|
the manual. The accelerated styles take the same arguments and should
|
||||||
produce the same results, except for round-off and precision issues.
|
produce the same results, except for round-off and precision issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,9 +3,6 @@
|
|||||||
pair_style buck command
|
pair_style buck command
|
||||||
=======================
|
=======================
|
||||||
|
|
||||||
pair_style buck/cuda command
|
|
||||||
============================
|
|
||||||
|
|
||||||
pair_style buck/gpu command
|
pair_style buck/gpu command
|
||||||
===========================
|
===========================
|
||||||
|
|
||||||
@ -21,9 +18,6 @@ pair_style buck/omp command
|
|||||||
pair_style buck/coul/cut command
|
pair_style buck/coul/cut command
|
||||||
================================
|
================================
|
||||||
|
|
||||||
pair_style buck/coul/cut/cuda command
|
|
||||||
=====================================
|
|
||||||
|
|
||||||
pair_style buck/coul/cut/gpu command
|
pair_style buck/coul/cut/gpu command
|
||||||
====================================
|
====================================
|
||||||
|
|
||||||
@ -42,9 +36,6 @@ pair_style buck/coul/long command
|
|||||||
pair_style buck/coul/long/cs command
|
pair_style buck/coul/long/cs command
|
||||||
====================================
|
====================================
|
||||||
|
|
||||||
pair_style buck/coul/long/cuda command
|
|
||||||
======================================
|
|
||||||
|
|
||||||
pair_style buck/coul/long/gpu command
|
pair_style buck/coul/long/gpu command
|
||||||
=====================================
|
=====================================
|
||||||
|
|
||||||
@ -192,7 +183,7 @@ pair_style command.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -200,9 +191,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -110,7 +110,7 @@ global Coulombic cutoff is allowed.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -118,9 +118,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
@ -3,27 +3,18 @@
|
|||||||
pair_style lj/charmm/coul/charmm command
|
pair_style lj/charmm/coul/charmm command
|
||||||
========================================
|
========================================
|
||||||
|
|
||||||
pair_style lj/charmm/coul/charmm/cuda command
|
|
||||||
=============================================
|
|
||||||
|
|
||||||
pair_style lj/charmm/coul/charmm/omp command
|
pair_style lj/charmm/coul/charmm/omp command
|
||||||
============================================
|
============================================
|
||||||
|
|
||||||
pair_style lj/charmm/coul/charmm/implicit command
|
pair_style lj/charmm/coul/charmm/implicit command
|
||||||
=================================================
|
=================================================
|
||||||
|
|
||||||
pair_style lj/charmm/coul/charmm/implicit/cuda command
|
|
||||||
======================================================
|
|
||||||
|
|
||||||
pair_style lj/charmm/coul/charmm/implicit/omp command
|
pair_style lj/charmm/coul/charmm/implicit/omp command
|
||||||
=====================================================
|
=====================================================
|
||||||
|
|
||||||
pair_style lj/charmm/coul/long command
|
pair_style lj/charmm/coul/long command
|
||||||
======================================
|
======================================
|
||||||
|
|
||||||
pair_style lj/charmm/coul/long/cuda command
|
|
||||||
===========================================
|
|
||||||
|
|
||||||
pair_style lj/charmm/coul/long/gpu command
|
pair_style lj/charmm/coul/long/gpu command
|
||||||
==========================================
|
==========================================
|
||||||
|
|
||||||
@ -160,7 +151,7 @@ the pair_style command.
|
|||||||
----------
|
----------
|
||||||
|
|
||||||
|
|
||||||
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.
|
functionally the same as the corresponding style without the suffix.
|
||||||
They have been optimized to run faster, depending on your available
|
They have been optimized to run faster, depending on your available
|
||||||
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
|
||||||
@ -168,9 +159,9 @@ of the manual. The accelerated styles take the same arguments and
|
|||||||
should produce the same results, except for round-off and precision
|
should produce the same results, except for round-off and precision
|
||||||
issues.
|
issues.
|
||||||
|
|
||||||
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
||||||
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||||
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
|
||||||
|
|
||||||
You can specify the accelerated styles explicitly in your input script
|
You can specify the accelerated styles explicitly in your input script
|
||||||
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
|
||||||
|
|||||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user