forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7038 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
8f91d37efd
commit
f70a2f8937
|
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@ -47,10 +47,11 @@ input script.
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speed-up the pairwise calculations of your simulation by 5-25%.
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</P>
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<P>Styles with an "omp" suffix are part of the USER-OMP package and allow
|
||||
a pair-style to be run in threaded mode using OpenMP. This can be
|
||||
useful on nodes with high-core counts when using less MPI processes
|
||||
a pair-style to be run in multi-threaded mode using OpenMP. This can
|
||||
be useful on nodes with high-core counts when using less MPI processes
|
||||
than cores is advantageous, e.g. when running with PPPM so that FFTs
|
||||
are run on fewer MPI processors.
|
||||
are run on fewer MPI processors or when the many MPI tasks would
|
||||
overload the available bandwidth for communication.
|
||||
</P>
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||||
<P>Styles with a "gpu" or "cuda" suffix are part of the GPU or USER-CUDA
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||||
packages, and can be run on NVIDIA GPUs associated with your CPUs.
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||||
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|
@ -114,8 +115,120 @@ to 20% savings.
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<H4><A NAME = "acc_2"></A>5.2 USER-OMP package
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</H4>
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<P>This section will be written when the USER-OMP package is released
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in main LAMMPS.
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<P>The USER-OMP package was developed by Axel Kohlmeyer at Temple University.
|
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It provides multi-threaded versions of most pair styles, all dihedral
|
||||
styles and a few fixes in LAMMPS. The package currently uses the OpenMP
|
||||
interface which requires using a specific compiler flag in the makefile
|
||||
to enable multiple threads; without this flag the corresponding pair
|
||||
styles will still be compiled and work, but do not support multi-threading.
|
||||
</P>
|
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<P><B>Building LAMMPS with the USER-OMP package:</B>
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</P>
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<P>The procedure for building LAMMPS with the USER-OMP package is simple.
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||||
You have to edit your machine specific makefile to add the flag to
|
||||
enable OpenMP support to the CCFLAGS and LINKFLAGS variables. For the
|
||||
GNU compilers for example this flag is called <I>-fopenmp</I>. Check your
|
||||
compiler documentation to find out which flag you need to add.
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The rest of the compilation is the same as for any other package which
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has no additional library dependencies:
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</P>
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<PRE>make yes-user-omp
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make machine
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</PRE>
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<P>Please note that this will only install accelerated versions
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of styles that are already installed, so you want to install
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this package as the last package, or else you may be missing
|
||||
some accelerated styles. If you plan to uninstall some package,
|
||||
you should first uninstall the USER-OMP package then the other
|
||||
package and then re-install USER-OMP, to make sure that there
|
||||
are no orphaned <I>omp</I> style files present, which would lead to
|
||||
compilation errors.
|
||||
</P>
|
||||
<P>If your input script uses one of regular styles that are also
|
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exist as an OpenMP version in the USER-OMP package you can run
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it as follows:
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</P>
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<PRE>env OMP_NUM_THREADS=4 lmp_serial -sf omp -in in.script
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env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script
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mpirun -x OMP_NUM_THRADS=2 -np 2 lmp_machine -sf omp -in in.script
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</PRE>
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<P>The value of the environment variable OMP_NUM_THREADS determines how
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many threads per MPI task are launched. All three examples above use
|
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a total of 4 CPU cores. For different MPI implementations the method
|
||||
to pass the OMP_NUM_THREADS environment variable to all processes is
|
||||
different. Two different variants, one for MPICH and OpenMPI, respectively
|
||||
are shown above. Please check the documentation of your MPI installation
|
||||
for additional details. Alternatively, the value provided by OMP_NUM_THREADS
|
||||
can be overridded with the <A HREF = "package.html">package omp</A> command.
|
||||
Depending on which styles are accelerated in your input, you should
|
||||
see a reduction in the "Pair time" and/or "Bond time" and "Loop time"
|
||||
printed out at the end of the run. The optimal ratio of MPI to OpenMP
|
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can vary a lot and should always be confirmed through some benchmark
|
||||
runs for the current system and on the current machine.
|
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</P>
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<P><B>Restrictions:</B>
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</P>
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<P>None of the pair styles in the USER-OMP package support the "inner",
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"middle", "outer" options for r-RESPA integration, only the "pair"
|
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option is supported.
|
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</P>
|
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<P><B>Parallel efficiency and performance tips:</B>
|
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</P>
|
||||
<P>In most simple cases the MPI parallelization in LAMMPS is more
|
||||
efficient than multi-threading implemented in the USER-OMP package.
|
||||
Also the parallel efficiency varies between individual styles.
|
||||
On the other hand, in many cases you still want to use the <I>omp</I> version
|
||||
- even when compiling or running without OpenMP support - since they
|
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all contain optimizations similar to those in the OPT package, which
|
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can result in serial speedup.
|
||||
</P>
|
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<P>Using multi-threading is most effective under the following circumstances:
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</P>
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<UL><LI>Individual compute nodes have a significant number of CPU cores
|
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but the CPU itself has limited memory bandwidth, e.g. Intel Xeon 53xx
|
||||
(Clovertown) and 54xx (Harpertown) quad core processors. Running
|
||||
one MPI task per CPU core will result in significant performance
|
||||
degradation, so that running with 4 or even only 2 MPI tasks per
|
||||
nodes is faster. Running in hybrid MPI+OpenMP mode will reduce the
|
||||
inter-node communication bandwidth contention in the same way,
|
||||
but offers and additional speedup from utilizing the otherwise
|
||||
idle CPU cores.
|
||||
|
||||
<LI>The interconnect used for MPI communication is not able to provide
|
||||
sufficient bandwidth for a large number of MPI tasks per node.
|
||||
This applies for example to running over gigabit ethernet or
|
||||
on Cray XT4 or XT5 series supercomputers. Same as in the aforementioned
|
||||
case this effect worsens with using an increasing number of nodes.
|
||||
|
||||
<LI>The input is a system that has an inhomogeneous particle density
|
||||
which cannot be mapped well to the domain decomposition scheme
|
||||
that LAMMPS employs. While this can be to some degree alleviated
|
||||
through using the <A HREF = "processors.html">processors</A> keyword, multi-threading
|
||||
provides a parallelism that parallelizes over the number of particles
|
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not their distribution in space.
|
||||
|
||||
<LI>Finally, multi-threaded styles can improve performance when running
|
||||
LAMMPS in "capability mode", i.e. near the point where the MPI
|
||||
parallelism scales out. This can happen in particular when using
|
||||
as kspace style for long-range electrostatics. Here the scaling
|
||||
of the kspace style is the performance limiting factor and using
|
||||
multi-threaded styles allows to operate the kspace style at the
|
||||
limit of scaling and then increase performance parallelizing
|
||||
the real space calculations with hybrid MPI+OpenMP. Sometimes
|
||||
additional speedup can be achived by increasing the real-space
|
||||
coulomb cutoff and thus reducing the work in the kspace part.
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||||
</UL>
|
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<P>The best parallel efficiency from <I>omp</I> styles is typically
|
||||
achieved when there is at least one MPI task per physical
|
||||
processor, i.e. socket or die.
|
||||
</P>
|
||||
<P>Using threads on hyper-threading enabled cores is usually
|
||||
counterproductive, as the cost in additional memory bandwidth
|
||||
requirements is not offset by the gain in CPU utilization
|
||||
through hyper-threading.
|
||||
</P>
|
||||
<P>A description of the multi-threading strategy and some performance
|
||||
examples are <A HREF = "http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&d=1">presented here</A>
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</P>
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<HR>
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|
||||
|
|
|
|||
|
|
@ -44,10 +44,11 @@ Styles with an "opt" suffix are part of the OPT package and typically
|
|||
speed-up the pairwise calculations of your simulation by 5-25%.
|
||||
|
||||
Styles with an "omp" suffix are part of the USER-OMP package and allow
|
||||
a pair-style to be run in threaded mode using OpenMP. This can be
|
||||
useful on nodes with high-core counts when using less MPI processes
|
||||
a pair-style to be run in multi-threaded mode using OpenMP. This can
|
||||
be useful on nodes with high-core counts when using less MPI processes
|
||||
than cores is advantageous, e.g. when running with PPPM so that FFTs
|
||||
are run on fewer MPI processors.
|
||||
are run on fewer MPI processors or when the many MPI tasks would
|
||||
overload the available bandwidth for communication.
|
||||
|
||||
Styles with a "gpu" or "cuda" suffix are part of the GPU or USER-CUDA
|
||||
packages, and can be run on NVIDIA GPUs associated with your CPUs.
|
||||
|
|
@ -109,8 +110,120 @@ to 20% savings.
|
|||
|
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5.2 USER-OMP package :h4,link(acc_2)
|
||||
|
||||
This section will be written when the USER-OMP package is released
|
||||
in main LAMMPS.
|
||||
The USER-OMP package was developed by Axel Kohlmeyer at Temple University.
|
||||
It provides multi-threaded versions of most pair styles, all dihedral
|
||||
styles and a few fixes in LAMMPS. The package currently uses the OpenMP
|
||||
interface which requires using a specific compiler flag in the makefile
|
||||
to enable multiple threads; without this flag the corresponding pair
|
||||
styles will still be compiled and work, but do not support multi-threading.
|
||||
|
||||
[Building LAMMPS with the USER-OMP package:]
|
||||
|
||||
The procedure for building LAMMPS with the USER-OMP package is simple.
|
||||
You have to edit your machine specific makefile to add the flag to
|
||||
enable OpenMP support to the CCFLAGS and LINKFLAGS variables. For the
|
||||
GNU compilers for example this flag is called {-fopenmp}. Check your
|
||||
compiler documentation to find out which flag you need to add.
|
||||
The rest of the compilation is the same as for any other package which
|
||||
has no additional library dependencies:
|
||||
|
||||
make yes-user-omp
|
||||
make machine :pre
|
||||
|
||||
Please note that this will only install accelerated versions
|
||||
of styles that are already installed, so you want to install
|
||||
this package as the last package, or else you may be missing
|
||||
some accelerated styles. If you plan to uninstall some package,
|
||||
you should first uninstall the USER-OMP package then the other
|
||||
package and then re-install USER-OMP, to make sure that there
|
||||
are no orphaned {omp} style files present, which would lead to
|
||||
compilation errors.
|
||||
|
||||
If your input script uses one of regular styles that are also
|
||||
exist as an OpenMP version in the USER-OMP package you can run
|
||||
it as follows:
|
||||
|
||||
env OMP_NUM_THREADS=4 lmp_serial -sf omp -in in.script
|
||||
env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script
|
||||
mpirun -x OMP_NUM_THRADS=2 -np 2 lmp_machine -sf omp -in in.script :pre
|
||||
|
||||
The value of the environment variable OMP_NUM_THREADS determines how
|
||||
many threads per MPI task are launched. All three examples above use
|
||||
a total of 4 CPU cores. For different MPI implementations the method
|
||||
to pass the OMP_NUM_THREADS environment variable to all processes is
|
||||
different. Two different variants, one for MPICH and OpenMPI, respectively
|
||||
are shown above. Please check the documentation of your MPI installation
|
||||
for additional details. Alternatively, the value provided by OMP_NUM_THREADS
|
||||
can be overridded with the "package omp"_package.html command.
|
||||
Depending on which styles are accelerated in your input, you should
|
||||
see a reduction in the "Pair time" and/or "Bond time" and "Loop time"
|
||||
printed out at the end of the run. The optimal ratio of MPI to OpenMP
|
||||
can vary a lot and should always be confirmed through some benchmark
|
||||
runs for the current system and on the current machine.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
None of the pair styles in the USER-OMP package support the "inner",
|
||||
"middle", "outer" options for r-RESPA integration, only the "pair"
|
||||
option is supported.
|
||||
|
||||
[Parallel efficiency and performance tips:]
|
||||
|
||||
In most simple cases the MPI parallelization in LAMMPS is more
|
||||
efficient than multi-threading implemented in the USER-OMP package.
|
||||
Also the parallel efficiency varies between individual styles.
|
||||
On the other hand, in many cases you still want to use the {omp} version
|
||||
- even when compiling or running without OpenMP support - since they
|
||||
all contain optimizations similar to those in the OPT package, which
|
||||
can result in serial speedup.
|
||||
|
||||
Using multi-threading is most effective under the following circumstances:
|
||||
|
||||
Individual compute nodes have a significant number of CPU cores
|
||||
but the CPU itself has limited memory bandwidth, e.g. Intel Xeon 53xx
|
||||
(Clovertown) and 54xx (Harpertown) quad core processors. Running
|
||||
one MPI task per CPU core will result in significant performance
|
||||
degradation, so that running with 4 or even only 2 MPI tasks per
|
||||
nodes is faster. Running in hybrid MPI+OpenMP mode will reduce the
|
||||
inter-node communication bandwidth contention in the same way,
|
||||
but offers and additional speedup from utilizing the otherwise
|
||||
idle CPU cores. :ulb,l
|
||||
|
||||
The interconnect used for MPI communication is not able to provide
|
||||
sufficient bandwidth for a large number of MPI tasks per node.
|
||||
This applies for example to running over gigabit ethernet or
|
||||
on Cray XT4 or XT5 series supercomputers. Same as in the aforementioned
|
||||
case this effect worsens with using an increasing number of nodes. :l
|
||||
|
||||
The input is a system that has an inhomogeneous particle density
|
||||
which cannot be mapped well to the domain decomposition scheme
|
||||
that LAMMPS employs. While this can be to some degree alleviated
|
||||
through using the "processors"_processors.html keyword, multi-threading
|
||||
provides a parallelism that parallelizes over the number of particles
|
||||
not their distribution in space. :l
|
||||
|
||||
Finally, multi-threaded styles can improve performance when running
|
||||
LAMMPS in "capability mode", i.e. near the point where the MPI
|
||||
parallelism scales out. This can happen in particular when using
|
||||
as kspace style for long-range electrostatics. Here the scaling
|
||||
of the kspace style is the performance limiting factor and using
|
||||
multi-threaded styles allows to operate the kspace style at the
|
||||
limit of scaling and then increase performance parallelizing
|
||||
the real space calculations with hybrid MPI+OpenMP. Sometimes
|
||||
additional speedup can be achived by increasing the real-space
|
||||
coulomb cutoff and thus reducing the work in the kspace part. :l,ule
|
||||
|
||||
The best parallel efficiency from {omp} styles is typically
|
||||
achieved when there is at least one MPI task per physical
|
||||
processor, i.e. socket or die.
|
||||
|
||||
Using threads on hyper-threading enabled cores is usually
|
||||
counterproductive, as the cost in additional memory bandwidth
|
||||
requirements is not offset by the gain in CPU utilization
|
||||
through hyper-threading.
|
||||
|
||||
A description of the multi-threading strategy and some performance
|
||||
examples are "presented here"_http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&d=1
|
||||
|
||||
:line
|
||||
:line
|
||||
|
|
|
|||
|
|
@ -354,9 +354,9 @@ of each style or click on the style itself for a full description:
|
|||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_atc.html">atc</A></TD><TD ><A HREF = "fix_imd.html">imd</A></TD><TD ><A HREF = "fix_langevin_eff.html">langevin/eff</A></TD><TD ><A HREF = "fix_meso.html">meso</A></TD><TD ><A HREF = "fix_meso_stationary.html">meso/stationary</A></TD><TD ><A HREF = "fix_nh_eff.html">nph/eff</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_nh_eff.html">npt/eff</A></TD><TD ><A HREF = "fix_nve_eff.html">nve/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">nvt/eff</A></TD><TD ><A HREF = "fix_nvt_sllod_eff.html">nvt/sllod/eff</A></TD><TD ><A HREF = "fix_qeq_reax.html">qeq/reax</A></TD><TD ><A HREF = "fix_smd.html">smd</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_temp_rescale_eff.html">temp/rescale/eff</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_addtorque.html">addtorque</A></TD><TD ><A HREF = "fix_atc.html">atc</A></TD><TD ><A HREF = "fix_imd.html">imd</A></TD><TD ><A HREF = "fix_langevin_eff.html">langevin/eff</A></TD><TD ><A HREF = "fix_meso.html">meso</A></TD><TD ><A HREF = "fix_meso_stationary.html">meso/stationary</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_nh_eff.html">nph/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">npt/eff</A></TD><TD ><A HREF = "fix_nve_eff.html">nve/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">nvt/eff</A></TD><TD ><A HREF = "fix_nvt_sllod_eff.html">nvt/sllod/eff</A></TD><TD ><A HREF = "fix_qeq_reax.html">qeq/reax</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_smd.html">smd</A></TD><TD ><A HREF = "fix_temp_rescale_eff.html">temp/rescale/eff</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are accelerated fix styles, which can be used if LAMMPS is
|
||||
|
|
@ -364,9 +364,9 @@ built with the <A HREF = "Section_accelerate.html">appropriate accelerated
|
|||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_freeze.html">freeze/cuda</A></TD><TD ><A HREF = "fix_addforce.html">addforce/cuda</A></TD><TD ><A HREF = "fix_addtorque.html">addtorque</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce/cuda</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d/cuda</A></TD><TD ><A HREF = "fix_gravity.html">gravity/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_nh.html">npt/cuda</A></TD><TD ><A HREF = "fix_nh.html">nve/cuda</A></TD><TD ><A HREF = "fix_nh.html">nvt/cuda</A></TD><TD ><A HREF = "fix_setforce.html">setforce/cuda</A></TD><TD ><A HREF = "fix_shake.html">shake/cuda</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_temp_rescale.html">temp/rescale/cuda</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale/limit/cuda</A></TD><TD ><A HREF = "fix_viscous.html">viscous/cuda</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_freeze.html">freeze/cuda</A></TD><TD ><A HREF = "fix_addforce.html">addforce/cuda</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce/cuda</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d/cuda</A></TD><TD ><A HREF = "fix_gravity.html">gravity/cuda</A></TD><TD ><A HREF = "fix_gravity.html">gravity/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_nh.html">npt/cuda</A></TD><TD ><A HREF = "fix_nh.html">nve/cuda</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere/omp</A></TD><TD ><A HREF = "fix_nh.html">nvt/cuda</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb/omp</A></TD><TD ><A HREF = "fix_setforce.html">setforce/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "fix_shake.html">shake/cuda</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen/cuda</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale/cuda</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale/limit/cuda</A></TD><TD ><A HREF = "fix_viscous.html">viscous/cuda</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<HR>
|
||||
|
|
@ -437,9 +437,9 @@ package</A>.
|
|||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_awpmd.html">awpmd/cut</A></TD><TD ><A HREF = "pair_buck_coul.html">buck/coul</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/sf</A></TD><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_edip.html">edip</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_heatconduction.html">sph/heatconduction</A></TD><TD ><A HREF = "pair_idealgas.html">sph/idealgas</A></TD><TD ><A HREF = "pair_lj.html">sph/lj</A></TD><TD ><A HREF = "pair_rhosum.html">sph/rhosum</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_taitwater.html">sph/taitwater</A></TD><TD ><A HREF = "pair_taitwater_morris.html">sph/taitwater/morris</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A><A HREF = "pair_heatconduction.html">sph/heatconduction</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_idealgas.html">sph/idealgas</A></TD><TD ><A HREF = "pair_lj.html">sph/lj</A></TD><TD ><A HREF = "pair_rhosum.html">sph/rhosum</A></TD><TD ><A HREF = "pair_taitwater.html">sph/taitwater</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_taitwater_morris.html">sph/taitwater/morris</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are accelerated pair styles, which can be used if LAMMPS is
|
||||
|
|
@ -447,19 +447,34 @@ built with the <A HREF = "Section_accelerate.html">appropriate accelerated
|
|||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/long/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_adp.html">adp/omp</A></TD><TD ><A HREF = "pair_airebo.html">airebo/omp</A></TD><TD ><A HREF = "pair_born.html">born/coul/long/cuda</A></TD><TD ><A HREF = "pair_born.html">born/coul/long/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long/omp</A></TD><TD ><A HREF = "pair_buck_coul.html">buck/coul/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/cut/cuda</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/debye/cuda</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long/cuda</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_cmm.html">cg/cmm/cuda</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/gpu</A></TD><TD ><A HREF = "pair_coul.html">coul/long/gpu</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/cuda</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/cuda</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/gpu</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/gpu</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/gpu</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/experimental/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand/cuda</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/gpu</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/cuda</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth.html">lj/smooth/cuda</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut/cuda</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut/gpu</A></TD><TD ><A HREF = "pair_morse.html">morse/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse/gpu</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD><TD ><A HREF = "pair_resquared.html">resquared/gpu</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_cmm.html">cg/cmm/cuda</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/gpu</A></TD><TD ><A HREF = "pair_colloid.html">colloid/omp</A></TD><TD ><A HREF = "pair_comb.html">comb/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/debye/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/long/gpu</A></TD><TD ><A HREF = "pair_coul.html">coul/long/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">dipole/cut/omp</A></TD><TD ><A HREF = "pair_dipole.html">dipole/sf/omp</A></TD><TD ><A HREF = "pair_dpd.html">dpd/omp</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy/cuda</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/omp</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/cd/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/cuda</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/cuda</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/omp</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/omp</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_edip.html">edip/omp</A></TD><TD ><A HREF = "pair_eim.html">eim/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gauss.html">gauss/omp</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/gpu</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/omp</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hooke/cuda</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history/omp</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/omp</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/gpu</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/gpu</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/omp</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/experimental/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/cuda</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/gpu</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand/omp</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/cuda</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/omp</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/cuda</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs/omp</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf/omp</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth/cuda</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj96.html">lj96/cut/cuda</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut/gpu</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut/omp</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse/cuda</A></TD><TD ><A HREF = "pair_morse.html">morse/gpu</A></TD><TD ><A HREF = "pair_morse.html">morse/omp</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/lps/omp</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb/omp</A></TD><TD ><A HREF = "pair_airebo.html">rebo/omp</A></TD><TD ><A HREF = "pair_resquared.html">resquared/gpu</A> <A HREF = "pair_resquared.html">resquared/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_soft.html">soft/omp</A></TD><TD ><A HREF = "pair_sw.html">sw/omp</A></TD><TD ><A HREF = "pair_table.html">table/omp</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl/omp</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa/omp</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid/omp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<HR>
|
||||
|
|
@ -483,6 +498,14 @@ package</A>.
|
|||
<TR ALIGN="center"><TD ><A HREF = "bond_harmonic_shift.html">harmonic/shift</A></TD><TD ><A HREF = "bond_harmonic_shift_cut.html">harmonic/shift/cut</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are accelerated bond styles, which can be used if LAMMPS is
|
||||
built with the <A HREF = "Section_accelerate.html">appropriate accelerated
|
||||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "bond_hybrid.html">hybrid/omp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<HR>
|
||||
|
||||
<H4>Angle_style potentials
|
||||
|
|
@ -504,6 +527,14 @@ package</A>.
|
|||
<TR ALIGN="center"><TD ><A HREF = "angle_cmm.html">cg/cmm</A></TD><TD ><A HREF = "angle_cosine_shift.html">cosine/shift</A></TD><TD ><A HREF = "angle_cosine_shift_exp.html">cosine/shift/exp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are accelerated angle styles, which can be used if LAMMPS is
|
||||
built with the <A HREF = "Section_accelerate.html">appropriate accelerated
|
||||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "angle_hybrid.html">hybrid/omp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<HR>
|
||||
|
||||
<H4>Dihedral_style potentials
|
||||
|
|
@ -525,6 +556,15 @@ package</A>.
|
|||
<TR ALIGN="center"><TD ><A HREF = "dihedral_cosine_shift_exp.html">cosine/shift/exp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are accelerated dihedral styles, which can be used if LAMMPS is
|
||||
built with the <A HREF = "Section_accelerate.html">appropriate accelerated
|
||||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "dihedral_hybrid.html">hybrid/omp</A></TD><TD WIDTH="100"><A HREF = "dihedral_charmm.html">charmm/omp</A></TD><TD WIDTH="100"><A HREF = "dihedral_class2.html">class2/omp</A></TD><TD WIDTH="100"><A HREF = "dihedral_cosine_shift_exp.html">cosine/shift/exp/omp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "dihedral_harmonic.html">harmonic/omp</A></TD><TD WIDTH="100"><A HREF = "dihedral_helix.html">helix/omp</A></TD><TD WIDTH="100"><A HREF = "dihedral_multi_harmonic.html">multi/harmonic/omp</A></TD><TD WIDTH="100"><A HREF = "dihedral_opls.html">opls/omp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<HR>
|
||||
|
||||
<H4>Improper_style potentials
|
||||
|
|
@ -538,6 +578,14 @@ description:
|
|||
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "improper_umbrella.html">umbrella</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are accelerated improper styles, which can be used if LAMMPS is
|
||||
built with the <A HREF = "Section_accelerate.html">appropriate accelerated
|
||||
package</A>.
|
||||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_hybrid.html">hybrid/omp</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<HR>
|
||||
|
||||
<H4>Kspace solvers
|
||||
|
|
|
|||
|
|
@ -485,6 +485,7 @@ These are fix styles contributed by users, which can be used if
|
|||
"LAMMPS is built with the appropriate
|
||||
package"_Section_start.html#start_3.
|
||||
|
||||
"addtorque"_fix_addtorque.html,
|
||||
"atc"_fix_atc.html,
|
||||
"imd"_fix_imd.html,
|
||||
"langevin/eff"_fix_langevin_eff.html,
|
||||
|
|
@ -505,13 +506,15 @@ package"_Section_accelerate.html.
|
|||
|
||||
"freeze/cuda"_fix_freeze.html,
|
||||
"addforce/cuda"_fix_addforce.html,
|
||||
"addtorque"_fix_addtorque.html,
|
||||
"aveforce/cuda"_fix_aveforce.html,
|
||||
"enforce2d/cuda"_fix_enforce2d.html,
|
||||
"gravity/cuda"_fix_gravity.html,
|
||||
"gravity/omp"_fix_gravity.html,
|
||||
"npt/cuda"_fix_nh.html,
|
||||
"nve/cuda"_fix_nh.html,
|
||||
"nve/sphere/omp"_fix_nve_sphere.html,
|
||||
"nvt/cuda"_fix_nh.html,
|
||||
"qeq/comb/omp"_fix_qeq_comb.html,
|
||||
"setforce/cuda"_fix_setforce.html,
|
||||
"shake/cuda"_fix_shake.html,
|
||||
"temp/berendsen/cuda"_fix_temp_berendsen.html,
|
||||
|
|
@ -682,7 +685,7 @@ package"_Section_start.html#start_3.
|
|||
"eff/cut"_pair_eff.html,
|
||||
"lj/coul"_pair_lj_coul.html,
|
||||
"lj/sf"_pair_lj_sf.html,
|
||||
"reax/c"_pair_reax_c.html,
|
||||
"reax/c"_pair_reax_c.html
|
||||
"sph/heatconduction"_pair_heatconduction.html,
|
||||
"sph/idealgas"_pair_idealgas.html,
|
||||
"sph/lj"_pair_lj.html,
|
||||
|
|
@ -694,57 +697,118 @@ These are accelerated pair styles, which can be used if LAMMPS is
|
|||
built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html.
|
||||
|
||||
"adp/omp"_pair_adp.html,
|
||||
"airebo/omp"_pair_airebo.html,
|
||||
"born/coul/long/cuda"_pair_born.html,
|
||||
"born/coul/long/omp"_pair_born.html,
|
||||
"born/omp"_pair_born.html,
|
||||
"buck/coul/cut/cuda"_pair_buck.html,
|
||||
"buck/coul/cut/omp"_pair_buck.html,
|
||||
"buck/coul/long/cuda"_pair_buck.html,
|
||||
"buck/coul/long/omp"_pair_buck.html,
|
||||
"buck/coul/omp"_pair_buck_coul.html,
|
||||
"buck/cuda"_pair_buck.html,
|
||||
"buck/omp"_pair_buck.html,
|
||||
"cg/cmm/coul/cut/cuda"_pair_cmm.html,
|
||||
"cg/cmm/coul/debye/cuda"_pair_cmm.html,
|
||||
"cg/cmm/coul/long/cuda"_pair_cmm.html,
|
||||
"cg/cmm/coul/long/gpu"_pair_cmm.html,
|
||||
"cg/cmm/cuda"_pair_cmm.html,
|
||||
"cg/cmm/gpu"_pair_cmm.html,
|
||||
"colloid/omp"_pair_colloid.html,
|
||||
"comb/omp"_pair_comb.html,
|
||||
"coul/cut/omp"_pair_coul.html,
|
||||
"coul/debye/omp"_pair_coul.html,
|
||||
"coul/long/gpu"_pair_coul.html,
|
||||
"coul/long/omp"_pair_coul.html,
|
||||
"dipole/cut/omp"_pair_dipole.html,
|
||||
"dipole/sf/omp"_pair_dipole.html,
|
||||
"dpd/omp"_pair_dpd.html,
|
||||
"dpd/tstat/omp"_pair_dpd.html,
|
||||
"eam/alloy/cuda"_pair_eam.html,
|
||||
"eam/alloy/omp"_pair_eam.html,
|
||||
"eam/alloy/opt"_pair_eam.html,
|
||||
"eam/cd/omp"_pair_eam.html,
|
||||
"eam/cuda"_pair_eam.html,
|
||||
"eam/fs/cuda"_pair_eam.html,
|
||||
"eam/fs/omp"_pair_eam.html,
|
||||
"eam/fs/opt"_pair_eam.html,
|
||||
"eam/omp"_pair_eam.html,
|
||||
"eam/opt"_pair_eam.html,
|
||||
"edip/omp"_pair_edip.html,
|
||||
"eim/omp"_pair_eim.html,
|
||||
"gauss/omp"_pair_gauss.html,
|
||||
"gayberne/gpu"_pair_gayberne.html,
|
||||
"gayberne/omp"_pair_gayberne.html,
|
||||
"gran/hertz/history/omp"_pair_gran.html,
|
||||
"gran/hooke/cuda"_pair_gran.html,
|
||||
"gran/hooke/history/omp"_pair_gran.html,
|
||||
"gran/hooke/omp"_pair_gran.html,
|
||||
"hbond/dreiding/lj/omp"_pair_hbond_dreiding.html,
|
||||
"hbond/dreiding/morse/omp"_pair_hbond_dreiding.html,
|
||||
"lj/charmm/coul/charmm/cuda"_pair_charmm.html,
|
||||
"lj/charmm/coul/charmm/omp"_pair_charmm.html,
|
||||
"lj/charmm/coul/charmm/implicit/cuda"_pair_charmm.html,
|
||||
"lj/charmm/coul/charmm/implicit/omp"_pair_charmm.html,
|
||||
"lj/charmm/coul/long/cuda"_pair_charmm.html,
|
||||
"lj/charmm/coul/long/gpu"_pair_charmm.html,
|
||||
"lj/charmm/coul/long/omp"_pair_charmm.html,
|
||||
"lj/charmm/coul/long/opt"_pair_charmm.html,
|
||||
"lj/class2/coul/cut/cuda"_pair_class2.html,
|
||||
"lj/class2/coul/cut/omp"_pair_class2.html,
|
||||
"lj/class2/coul/long/cuda"_pair_class2.html,
|
||||
"lj/class2/coul/long/gpu"_pair_class2.html,
|
||||
"lj/class2/coul/long/omp"_pair_class2.html,
|
||||
"lj/class2/cuda"_pair_class2.html,
|
||||
"lj/class2/gpu"_pair_class2.html,
|
||||
"lj/class2/omp"_pair_class2.html,
|
||||
"lj/coul/omp"_pair_lj_coul.html,
|
||||
"lj/cut/coul/cut/cuda"_pair_lj.html,
|
||||
"lj/cut/coul/cut/gpu"_pair_lj.html,
|
||||
"lj/cut/coul/cut/omp"_pair_lj.html,
|
||||
"lj/cut/coul/debye/cuda"_pair_lj.html,
|
||||
"lj/cut/coul/debye/omp"_pair_lj.html,
|
||||
"lj/cut/coul/long/cuda"_pair_lj.html,
|
||||
"lj/cut/coul/long/gpu"_pair_lj.html,
|
||||
"lj/cut/coul/long/omp"_pair_lj.html,
|
||||
"lj/cut/coul/long/opt"_pair_lj.html,
|
||||
"lj/cut/coul/long/tip4p/omp"_pair_lj.html,
|
||||
"lj/cut/coul/long/tip4p/opt"_pair_lj.html,
|
||||
"lj/cut/cuda"_pair_lj.html,
|
||||
"lj/cut/experimental/cuda"_pair_lj.html,
|
||||
"lj/cut/gpu"_pair_lj.html,
|
||||
"lj/cut/omp"_pair_lj.html,
|
||||
"lj/cut/opt"_pair_lj.html,
|
||||
"lj/expand/cuda"_pair_lj_expand.html,
|
||||
"lj/expand/gpu"_pair_lj_expand.html,
|
||||
"lj/expand/omp"_pair_lj_expand.html,
|
||||
"lj/gromacs/coul/gromacs/cuda"_pair_gromacs.html,
|
||||
"lj/gromacs/coul/gromacs/omp"_pair_gromacs.html,
|
||||
"lj/gromacs/cuda"_pair_gromacs.html,
|
||||
"lj/gromacs/omp"_pair_gromacs.html,
|
||||
"lj/sf/omp"_pair_lj_sf.html,
|
||||
"lj/smooth/cuda"_pair_lj_smooth.html,
|
||||
"lj/smooth/omp"_pair_lj_smooth.html,
|
||||
"lj96/cut/cuda"_pair_lj96.html,
|
||||
"lj96/cut/gpu"_pair_lj96.html,
|
||||
"lj96/cut/omp"_pair_lj96.html,
|
||||
"lubricate/omp"_pair_lubricate.html,
|
||||
"morse/cuda"_pair_morse.html,
|
||||
"morse/gpu"_pair_morse.html,
|
||||
"morse/omp"_pair_morse.html,
|
||||
"morse/opt"_pair_morse.html,
|
||||
"resquared/gpu"_pair_resquared.html :tb(c=4,ea=c)
|
||||
"peri/lps/omp"_pair_peri.html,
|
||||
"peri/pmb/omp"_pair_peri.html,
|
||||
"rebo/omp"_pair_airebo.html,
|
||||
"resquared/gpu"_pair_resquared.html
|
||||
"resquared/omp"_pair_resquared.html,
|
||||
"soft/omp"_pair_soft.html,
|
||||
"sw/omp"_pair_sw.html,
|
||||
"table/omp"_pair_table.html,
|
||||
"tersoff/omp"_pair_tersoff.html,
|
||||
"tersoff/zbl/omp"_pair_tersoff_zbl.html,
|
||||
"yukawa/omp"_pair_yukawa.html,
|
||||
"yukawa/colloid/omp"_pair_yukawa_colloid.html :tb(c=4,ea=c)
|
||||
|
||||
:line
|
||||
|
||||
|
|
@ -771,6 +835,12 @@ package"_Section_start.html#start_3.
|
|||
"harmonic/shift"_bond_harmonic_shift.html,
|
||||
"harmonic/shift/cut"_bond_harmonic_shift_cut.html :tb(c=4,ea=c)
|
||||
|
||||
These are accelerated bond styles, which can be used if LAMMPS is
|
||||
built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html.
|
||||
|
||||
"hybrid/omp"_bond_hybrid.html :tb(c=4,ea=c)
|
||||
|
||||
:line
|
||||
|
||||
Angle_style potentials :h4
|
||||
|
|
@ -797,6 +867,12 @@ package"_Section_start.html#start_3.
|
|||
"cosine/shift"_angle_cosine_shift.html,
|
||||
"cosine/shift/exp"_angle_cosine_shift_exp.html :tb(c=4,ea=c)
|
||||
|
||||
These are accelerated angle styles, which can be used if LAMMPS is
|
||||
built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html.
|
||||
|
||||
"hybrid/omp"_angle_hybrid.html :tb(c=4,ea=c)
|
||||
|
||||
:line
|
||||
|
||||
Dihedral_style potentials :h4
|
||||
|
|
@ -820,6 +896,19 @@ package"_Section_start.html#start_3.
|
|||
|
||||
"cosine/shift/exp"_dihedral_cosine_shift_exp.html :tb(c=4,ea=c)
|
||||
|
||||
These are accelerated dihedral styles, which can be used if LAMMPS is
|
||||
built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html.
|
||||
|
||||
"hybrid/omp"_dihedral_hybrid.html,
|
||||
"charmm/omp"_dihedral_charmm.html,
|
||||
"class2/omp"_dihedral_class2.html,
|
||||
"cosine/shift/exp/omp"_dihedral_cosine_shift_exp.html,
|
||||
"harmonic/omp"_dihedral_harmonic.html,
|
||||
"helix/omp"_dihedral_helix.html,
|
||||
"multi/harmonic/omp"_dihedral_multi_harmonic.html,
|
||||
"opls/omp"_dihedral_opls.html :tb(c=4,ea=c,w=100)
|
||||
|
||||
:line
|
||||
|
||||
Improper_style potentials :h4
|
||||
|
|
@ -835,6 +924,12 @@ description:
|
|||
"harmonic"_improper_harmonic.html,
|
||||
"umbrella"_improper_umbrella.html :tb(c=4,ea=c,w=100)
|
||||
|
||||
These are accelerated improper styles, which can be used if LAMMPS is
|
||||
built with the "appropriate accelerated
|
||||
package"_Section_accelerate.html.
|
||||
|
||||
"hybrid/omp"_improper_hybrid.html :tb(c=4,ea=c,w=100)
|
||||
|
||||
:line
|
||||
|
||||
Kspace solvers :h4
|
||||
|
|
|
|||
|
|
@ -97,6 +97,7 @@ E.g. "peptide" refers to the examples/peptide directory.
|
|||
<TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "Section_accelerate.html#acc_4">accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR>
|
||||
<TR ALIGN="center"><TD >USER-EFF</TD><TD > electron force field</TD><TD > Andres Jaramillo-Botero (Caltech)</TD><TD > <A HREF = "pair_eff.html">pair_style eff/cut</A></TD><TD > USER/eff</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#eff">eff</A></TD><TD > -</TD></TR>
|
||||
<TR ALIGN="center"><TD >USER-EWALDN</TD><TD > Ewald for 1/R^n</TD><TD > Pieter in' t Veld (BASF)</TD><TD > <A HREF = "kspace_style.html">kspace_style</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
|
||||
<TR ALIGN="center"><TD >USER-OMP</TD><TD > OpenMP threaded styles</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "Section_accelerate.html#acc_2">accelerate</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
|
||||
<TR ALIGN="center"><TD >USER-REAXC</TD><TD > C version of ReaxFF</TD><TD > Metin Aktulga (LBNL)</TD><TD > <A HREF = "pair_reax_c.html">pair_style reaxc</A></TD><TD > reax</TD><TD > -</TD><TD > -</TD></TR>
|
||||
<TR ALIGN="center"><TD >USER-SPH</TD><TD > smoothed particle hydrodynamics</TD><TD > Georg Ganzenmuller (EMI)</TD><TD > <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">SPH_LAMMPS_userguide.pdf</A></TD><TD > USER/sph</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#sph">sph</A></TD><TD > -</TD></TR>
|
||||
<TR ALIGN="center"><TD >
|
||||
|
|
@ -327,6 +328,21 @@ directly if you have questions.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<H4>USER-OMP package
|
||||
</H4>
|
||||
<P>This package provides OpenMP multi-threading support and
|
||||
other optimizations of various LAMMPS pair styles, dihedral
|
||||
styles, and fix styles.
|
||||
</P>
|
||||
<P>See this section of the manual to get started:
|
||||
</P>
|
||||
<P><A HREF = "Section_accelerate.html#acc_2">Section_accelerate</A>
|
||||
</P>
|
||||
<P>The person who created this package is Axel Kohlmeyer at Temple U
|
||||
(akohlmey at gmail.com). Contact him directly if you have questions.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<H4>USER-REAXC package
|
||||
</H4>
|
||||
<P>This package contains a implementation for LAMMPS of the ReaxFF force
|
||||
|
|
|
|||
|
|
@ -89,6 +89,7 @@ USER-CG-CMM, coarse-graining model, Axel Kohlmeyer (Temple U), "pair_style cg/cm
|
|||
USER-CUDA, NVIDIA GPU styles, Christian Trott (U Tech Ilmenau), "accelerate"_Section_accelerate.html#acc_4, USER/cuda, -, lib/cuda
|
||||
USER-EFF, electron force field, Andres Jaramillo-Botero (Caltech), "pair_style eff/cut"_pair_eff.html, USER/eff, "eff"_eff, -
|
||||
USER-EWALDN, Ewald for 1/R^n, Pieter in' t Veld (BASF), "kspace_style"_kspace_style.html, -, -, -
|
||||
USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "accelerate"_Section_accelerate.html#acc_2, -, -, -
|
||||
USER-REAXC, C version of ReaxFF, Metin Aktulga (LBNL), "pair_style reaxc"_pair_reax_c.html, reax, -, -
|
||||
USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "SPH_LAMMPS_userguide.pdf"_USER/sph/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, -
|
||||
:tb(ea=c)
|
||||
|
|
@ -315,6 +316,21 @@ directly if you have questions.
|
|||
|
||||
:line
|
||||
|
||||
USER-OMP package :h4
|
||||
|
||||
This package provides OpenMP multi-threading support and
|
||||
other optimizations of various LAMMPS pair styles, dihedral
|
||||
styles, and fix styles.
|
||||
|
||||
See this section of the manual to get started:
|
||||
|
||||
"Section_accelerate"_Section_accelerate.html#acc_2
|
||||
|
||||
The person who created this package is Axel Kohlmeyer at Temple U
|
||||
(akohlmey at gmail.com). Contact him directly if you have questions.
|
||||
|
||||
:line
|
||||
|
||||
USER-REAXC package :h4
|
||||
|
||||
This package contains a implementation for LAMMPS of the ReaxFF force
|
||||
|
|
|
|||
|
|
@ -978,18 +978,18 @@ partition screen files file.N.
|
|||
<PRE>-suffix style
|
||||
</PRE>
|
||||
<P>Use variants of various styles if they exist. The specified style can
|
||||
be <I>opt</I> or <I>gpu</I> or <I>cuda</I>. These refer to optional packages that
|
||||
be <I>opt</I>, <I>omp</I>, <I>gpu</I>, or <I>cuda</I>. These refer to optional packages that
|
||||
LAMMPS can be built with, as described above in <A HREF = "#start_3">Section
|
||||
2.3</A>. The "opt" style corrsponds to the OPT package, the
|
||||
"gpu" style to the GPU package, and the "cuda" style to the USER-CUDA
|
||||
package.
|
||||
"omp" style to the USER-OMP package, the "gpu" style to the GPU
|
||||
package, and the "cuda" style to the USER-CUDA package.
|
||||
</P>
|
||||
<P>As an example, all of the packages provide a <A HREF = "pair_lj.html">pair_style
|
||||
lj/cut</A> variant, with style names lj/cut/opt or
|
||||
lj/cut/gpu or lj/cut/cuda. A variant styles can be specified
|
||||
lj/cut</A> variant, with style names lj/cut/opt, lj/cut/omp,
|
||||
lj/cut/gpu, or lj/cut/cuda. A variant styles can be specified
|
||||
explicitly in your input script, e.g. pair_style lj/cut/gpu. If the
|
||||
-suffix switch is used, you do not need to modify your input script.
|
||||
The specified suffix (opt,gpu,cuda) is automatically appended whenever
|
||||
The specified suffix (opt,omp,gpu,cuda) is automatically appended whenever
|
||||
your input script command creates a new <A HREF = "atom_style.html">atom</A>,
|
||||
<A HREF = "pair_style.html">pair</A>, <A HREF = "fix.html">fix</A>, <A HREF = "compute.html">compute</A>, or
|
||||
<A HREF = "run_style.html">run</A> style. atom, pair, fix, compute, or integrate
|
||||
|
|
|
|||
|
|
@ -970,18 +970,18 @@ partition screen files file.N.
|
|||
-suffix style :pre
|
||||
|
||||
Use variants of various styles if they exist. The specified style can
|
||||
be {opt} or {gpu} or {cuda}. These refer to optional packages that
|
||||
be {opt}, {omp}, {gpu}, or {cuda}. These refer to optional packages that
|
||||
LAMMPS can be built with, as described above in "Section
|
||||
2.3"_#start_3. The "opt" style corrsponds to the OPT package, the
|
||||
"gpu" style to the GPU package, and the "cuda" style to the USER-CUDA
|
||||
package.
|
||||
"omp" style to the USER-OMP package, the "gpu" style to the GPU
|
||||
package, and the "cuda" style to the USER-CUDA package.
|
||||
|
||||
As an example, all of the packages provide a "pair_style
|
||||
lj/cut"_pair_lj.html variant, with style names lj/cut/opt or
|
||||
lj/cut/gpu or lj/cut/cuda. A variant styles can be specified
|
||||
lj/cut"_pair_lj.html variant, with style names lj/cut/opt, lj/cut/omp,
|
||||
lj/cut/gpu, or lj/cut/cuda. A variant styles can be specified
|
||||
explicitly in your input script, e.g. pair_style lj/cut/gpu. If the
|
||||
-suffix switch is used, you do not need to modify your input script.
|
||||
The specified suffix (opt,gpu,cuda) is automatically appended whenever
|
||||
The specified suffix (opt,omp,gpu,cuda) is automatically appended whenever
|
||||
your input script command creates a new "atom"_atom_style.html,
|
||||
"pair"_pair_style.html, "fix"_fix.html, "compute"_compute.html, or
|
||||
"run"_run_style.html style. atom, pair, fix, compute, or integrate
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>angle_style hybrid command
|
||||
</H3>
|
||||
<H3>angle_style hybrid/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>angle_style hybrid style1 style2 ...
|
||||
|
|
@ -74,6 +76,34 @@ in place of an angle style, either in a input script angle_coeff
|
|||
command or in the data file, if you desire to turn off interactions
|
||||
for specific angle types.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
</P>
|
||||
<P>Since the <I>hybrid</I> style delegates computation to the individual
|
||||
sub-styles, the suffix versions of the <I>hybrid</I> styles are used
|
||||
to propagate the corresponding suffix to all sub-styles, if those
|
||||
accelerated versions exist. Otherwise the non-accelerated version
|
||||
will be used.
|
||||
</P>
|
||||
<P>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This angle style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
angle_style hybrid command :h3
|
||||
angle_style hybrid/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -71,6 +72,34 @@ in place of an angle style, either in a input script angle_coeff
|
|||
command or in the data file, if you desire to turn off interactions
|
||||
for specific angle types.
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
|
||||
Since the {hybrid} style delegates computation to the individual
|
||||
sub-styles, the suffix versions of the {hybrid} styles are used
|
||||
to propagate the corresponding suffix to all sub-styles, if those
|
||||
accelerated versions exist. Otherwise the non-accelerated version
|
||||
will be used.
|
||||
|
||||
The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
"Making LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This angle style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>bond_style hybrid command
|
||||
</H3>
|
||||
<H3>bond_style hybrid/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>bond_style hybrid style1 style2 ...
|
||||
|
|
@ -57,6 +59,34 @@ place of a bond style, either in a input script bond_coeff command or
|
|||
in the data file, if you desire to turn off interactions for specific
|
||||
bond types.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
</P>
|
||||
<P>Since the <I>hybrid</I> style delegates computation to the individual
|
||||
sub-styles, the suffix versions of the <I>hybrid</I> styles are used
|
||||
to propagate the corresponding suffix to all sub-styles, if those
|
||||
accelerated versions exist. Otherwise the non-accelerated version
|
||||
will be used.
|
||||
</P>
|
||||
<P>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This bond style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
bond_style hybrid command :h3
|
||||
bond_style hybrid/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -54,6 +55,34 @@ place of a bond style, either in a input script bond_coeff command or
|
|||
in the data file, if you desire to turn off interactions for specific
|
||||
bond types.
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
|
||||
Since the {hybrid} style delegates computation to the individual
|
||||
sub-styles, the suffix versions of the {hybrid} styles are used
|
||||
to propagate the corresponding suffix to all sub-styles, if those
|
||||
accelerated versions exist. Otherwise the non-accelerated version
|
||||
will be used.
|
||||
|
||||
The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
"Making LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This bond style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>dihedral_style charmm command
|
||||
</H3>
|
||||
<H3>dihedral_style charmm/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>dihedral_style charmm
|
||||
|
|
@ -67,6 +69,30 @@ weighting factors (4th coeff above) should be set to 0.0. In this
|
|||
case, you can use any pair style you wish, since the dihedral does not
|
||||
need any 1-4 information.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
dihedral_style charmm command :h3
|
||||
dihedral_style charmm/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -64,6 +65,30 @@ weighting factors (4th coeff above) should be set to 0.0. In this
|
|||
case, you can use any pair style you wish, since the dihedral does not
|
||||
need any 1-4 information.
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>dihedral_style class2 command
|
||||
</H3>
|
||||
<H3>dihedral_style class2/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>dihedral_style class2
|
||||
|
|
@ -137,6 +139,30 @@ listed under a "BondBond13 Coeffs" heading and you must leave out the
|
|||
<LI>r1 (distance)
|
||||
<LI>r3 (distance)
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
dihedral_style class2 command :h3
|
||||
dihedral_style class2/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -134,6 +135,30 @@ N (energy/distance^2)
|
|||
r1 (distance)
|
||||
r3 (distance) :ul
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>dihedral_style cosine/shift/exp command
|
||||
</H3>
|
||||
<H3>dihedral_style cosine/shift/exp/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>dihedral_style cosine/shift/exp
|
||||
|
|
@ -49,6 +51,30 @@ commands:
|
|||
<LI>theta (angle)
|
||||
<LI>A (real number)
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
dihedral_style cosine/shift/exp command :h3
|
||||
dihedral_style cosine/shift/exp/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -46,6 +47,30 @@ umin (energy)
|
|||
theta (angle)
|
||||
A (real number) :ul
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>dihedral_style harmonic command
|
||||
</H3>
|
||||
<H3>dihedral_style harmonic/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>dihedral_style harmonic
|
||||
|
|
@ -35,6 +37,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
|
|||
<LI>d (+1 or -1)
|
||||
<LI>n (integer >= 0)
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
dihedral_style harmonic command :h3
|
||||
dihedral_style harmonic/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -32,6 +33,30 @@ K (energy)
|
|||
d (+1 or -1)
|
||||
n (integer >= 0) :ul
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>dihedral_style helix command
|
||||
</H3>
|
||||
<H3>dihedral_style helix/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>dihedral_style helix
|
||||
|
|
@ -43,6 +45,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
|
|||
<LI>B (energy)
|
||||
<LI>C (energy)
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
dihedral_style helix command :h3
|
||||
dihedral_style helix/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -40,6 +41,30 @@ A (energy)
|
|||
B (energy)
|
||||
C (energy) :ul
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>dihedral_style hybrid command
|
||||
</H3>
|
||||
<H3>dihedral_style hybrid/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>dihedral_style hybrid style1 style2 ...
|
||||
|
|
@ -75,6 +77,34 @@ in place of a dihedral style, either in a input script dihedral_coeff
|
|||
command or in the data file, if you desire to turn off interactions
|
||||
for specific dihedral types.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
</P>
|
||||
<P>Since the <I>hybrid</I> style delegates computation to the individual
|
||||
sub-styles, the suffix versions of the <I>hybrid</I> styles are used
|
||||
to propagate the corresponding suffix to all sub-styles, if those
|
||||
accelerated versions exist. Otherwise the non-accelerated version
|
||||
will be used.
|
||||
</P>
|
||||
<P>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
dihedral_style hybrid command :h3
|
||||
dihedral_style hybrid/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -72,6 +73,34 @@ in place of a dihedral style, either in a input script dihedral_coeff
|
|||
command or in the data file, if you desire to turn off interactions
|
||||
for specific dihedral types.
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
|
||||
Since the {hybrid} style delegates computation to the individual
|
||||
sub-styles, the suffix versions of the {hybrid} styles are used
|
||||
to propagate the corresponding suffix to all sub-styles, if those
|
||||
accelerated versions exist. Otherwise the non-accelerated version
|
||||
will be used.
|
||||
|
||||
The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
"Making LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>dihedral_style multi/harmonic command
|
||||
</H3>
|
||||
<H3>dihedral_style multi/harmonic/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>dihedral_style multi/harmonic
|
||||
|
|
@ -37,6 +39,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
|
|||
<LI>A4 (energy)
|
||||
<LI>A5 (energy)
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
dihedral_style multi/harmonic command :h3
|
||||
dihedral_style multi/harmonic/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -34,6 +35,30 @@ A3 (energy)
|
|||
A4 (energy)
|
||||
A5 (energy) :ul
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>dihedral_style opls command
|
||||
</H3>
|
||||
<H3>dihedral_style opls/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>dihedral_style opls
|
||||
|
|
@ -41,6 +43,30 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
|
|||
<LI>K3 (energy)
|
||||
<LI>K4 (energy)
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
dihedral_style opls command :h3
|
||||
dihedral_style opls/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -38,6 +39,30 @@ K2 (energy)
|
|||
K3 (energy)
|
||||
K4 (energy) :ul
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This dihedral style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -13,6 +13,8 @@
|
|||
</H3>
|
||||
<H3>fix gravity/cuda command
|
||||
</H3>
|
||||
<H3>fix gravity/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>fix ID group gravity style magnitude args
|
||||
|
|
@ -89,16 +91,17 @@ by (x,y,z). For 2d systems, the z component is ignored.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I> suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
<A HREF = "Section_accelerate.html">this section</A> of the manual. The accelerated
|
||||
styles take the same arguments and should produce the same results,
|
||||
except for round-off and precision issues.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA package. They are
|
||||
only enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
|
|
|
|||
|
|
@ -8,6 +8,7 @@
|
|||
|
||||
fix gravity command :h3
|
||||
fix gravity/cuda command :h3
|
||||
fix gravity/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -80,16 +81,17 @@ by (x,y,z). For 2d systems, the z component is ignored.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda} suffix are functionally the same as the
|
||||
corresponding style without the suffix. They have been optimized to
|
||||
run faster, depending on your available hardware, as discussed in
|
||||
"this section"_Section_accelerate.html of the manual. The accelerated
|
||||
styles take the same arguments and should produce the same results,
|
||||
except for round-off and precision issues.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>fix nve/sphere command
|
||||
</H3>
|
||||
<H3>fix nve/sphere/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>fix ID group-ID nve/sphere
|
||||
|
|
@ -49,6 +51,30 @@ during the time integration. This option should be used for models
|
|||
where a dipole moment is assigned to particles via use of the
|
||||
<A HREF = "atom_style.html">atom_style dipole</A> command.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
||||
</P>
|
||||
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
fix nve/sphere command :h3
|
||||
fix nve/sphere/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -41,6 +42,30 @@ during the time integration. This option should be used for models
|
|||
where a dipole moment is assigned to particles via use of the
|
||||
"atom_style dipole"_atom_style.html command.
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||
|
||||
No information about this fix is written to "binary restart
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>fix qeq/comb command
|
||||
</H3>
|
||||
<H3>fix qeq/comb/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>fix ID group-ID qeq/comb Nevery precision keyword value ...
|
||||
|
|
@ -66,6 +68,30 @@ performing charge equilibration (more iterations) and accuracy.
|
|||
<P>If the <I>file</I> keyword is used, then information about each
|
||||
equilibration calculation is written to the specifed file.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
||||
</P>
|
||||
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
fix qeq/comb command :h3
|
||||
fix qeq/comb/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -56,6 +57,30 @@ performing charge equilibration (more iterations) and accuracy.
|
|||
If the {file} keyword is used, then information about each
|
||||
equilibration calculation is written to the specifed file.
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||
|
||||
No information about this fix is written to "binary restart
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>improper_style hybrid command
|
||||
</H3>
|
||||
<H3>improper_style hybrid/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>improper_style hybrid style1 style2 ...
|
||||
|
|
@ -53,6 +55,34 @@ type will then be ignored.
|
|||
the improper_coeff command, if you desire to turn off certain improper
|
||||
types.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
</P>
|
||||
<P>Since the <I>hybrid</I> style delegates computation to the individual
|
||||
sub-styles, the suffix versions of the <I>hybrid</I> styles are used
|
||||
to propagate the corresponding suffix to all sub-styles, if those
|
||||
accelerated versions exist. Otherwise the non-accelerated version
|
||||
will be used.
|
||||
</P>
|
||||
<P>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This improper style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
improper_style hybrid command :h3
|
||||
improper_style hybrid/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -50,6 +51,34 @@ An improper style of {none} can be specified as the 2nd argument to
|
|||
the improper_coeff command, if you desire to turn off certain improper
|
||||
types.
|
||||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
|
||||
Since the {hybrid} style delegates computation to the individual
|
||||
sub-styles, the suffix versions of the {hybrid} styles are used
|
||||
to propagate the corresponding suffix to all sub-styles, if those
|
||||
accelerated versions exist. Otherwise the non-accelerated version
|
||||
will be used.
|
||||
|
||||
The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
"Making LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This improper style can only be used if LAMMPS was built with the
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style adp command
|
||||
</H3>
|
||||
<H3>pair_style adp/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style adp
|
||||
|
|
@ -118,6 +120,28 @@ the u(r), the w(r) arrays are listed.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style adp command :h3
|
||||
pair_style adp/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -115,6 +116,28 @@ the u(r), the w(r) arrays are listed.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, where types I and J correspond to
|
||||
|
|
|
|||
|
|
@ -11,8 +11,12 @@
|
|||
|
||||
<H3>pair_style airebo command
|
||||
</H3>
|
||||
<H3>pair_style airebo/omp command
|
||||
</H3>
|
||||
<H3>pair_style rebo command
|
||||
</H3>
|
||||
<H3>pair_style rebo/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style cutoff LJ_flag TORSION_flag
|
||||
|
|
@ -120,6 +124,28 @@ it was fit, so modifying the file should be done cautiously.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||
|
|
|
|||
|
|
@ -7,7 +7,9 @@
|
|||
:line
|
||||
|
||||
pair_style airebo command :h3
|
||||
pair_style airebo/omp command :h3
|
||||
pair_style rebo command :h3
|
||||
pair_style rebo/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -116,6 +118,28 @@ it was fit, so modifying the file should be done cautiously.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
These pair styles do not support the "pair_modify"_pair_modify.html
|
||||
|
|
|
|||
|
|
@ -11,10 +11,14 @@
|
|||
|
||||
<H3>pair_style born command
|
||||
</H3>
|
||||
<H3>pair_style born/omp command
|
||||
</H3>
|
||||
<H3>pair_style born/coul/long command
|
||||
</H3>
|
||||
<H3>pair_style born/coul/long/cuda command
|
||||
</H3>
|
||||
<H3>pair_style born/coul/long/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
|
|
@ -89,15 +93,15 @@ Coulombic cutoff specified in the pair_style command.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,8 +8,10 @@
|
|||
:line
|
||||
|
||||
pair_style born command :h3
|
||||
pair_style born/omp command :h3
|
||||
pair_style born/coul/long command :h3
|
||||
pair_style born/coul/long/cuda command :h3
|
||||
pair_style born/coul/long/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -84,15 +86,15 @@ Coulombic cutoff specified in the pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -13,14 +13,20 @@
|
|||
</H3>
|
||||
<H3>pair_style buck/cuda command
|
||||
</H3>
|
||||
<H3>pair_style buck/omp command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/cut command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/cut/cuda command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/cut/omp command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/long command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/long/cuda command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/long/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
|
|
@ -110,15 +116,15 @@ pair_style command.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,10 +8,13 @@
|
|||
|
||||
pair_style buck command :h3
|
||||
pair_style buck/cuda command :h3
|
||||
pair_style buck/omp command :h3
|
||||
pair_style buck/coul/cut command :h3
|
||||
pair_style buck/coul/cut/cuda command :h3
|
||||
pair_style buck/coul/cut/omp command :h3
|
||||
pair_style buck/coul/long command :h3
|
||||
pair_style buck/coul/long/cuda command :h3
|
||||
pair_style buck/coul/long/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -101,15 +104,15 @@ pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style buck/coul command
|
||||
</H3>
|
||||
<H3>pair_style buck/coul/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style buck/coul flag_buck flag_coul cutoff (cutoff2)
|
||||
|
|
@ -103,6 +105,28 @@ global Coulombic cutoff is allowed.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>This pair styles does not support mixing. Thus, coefficients for all
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style buck/coul command :h3
|
||||
pair_style buck/coul/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -95,6 +96,28 @@ global Coulombic cutoff is allowed.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
This pair styles does not support mixing. Thus, coefficients for all
|
||||
|
|
|
|||
|
|
@ -13,10 +13,14 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/charmm/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/charmm/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/charmm/implicit command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/charmm/implicit/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/charmm/implicit/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/long command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/long/cuda command
|
||||
|
|
@ -25,6 +29,8 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/long/opt command
|
||||
</H3>
|
||||
<H3>pair_style lj/charmm/coul/long/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
|
|
@ -117,15 +123,15 @@ the pair_style command.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,12 +8,15 @@
|
|||
|
||||
pair_style lj/charmm/coul/charmm command :h3
|
||||
pair_style lj/charmm/coul/charmm/cuda command :h3
|
||||
pair_style lj/charmm/coul/charmm/omp command :h3
|
||||
pair_style lj/charmm/coul/charmm/implicit command :h3
|
||||
pair_style lj/charmm/coul/charmm/implicit/cuda command :h3
|
||||
pair_style lj/charmm/coul/charmm/implicit/omp command :h3
|
||||
pair_style lj/charmm/coul/long command :h3
|
||||
pair_style lj/charmm/coul/long/cuda command :h3
|
||||
pair_style lj/charmm/coul/long/gpu command :h3
|
||||
pair_style lj/charmm/coul/long/opt command :h3
|
||||
pair_style lj/charmm/coul/long/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -106,15 +109,15 @@ the pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -15,16 +15,22 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/class2/gpu command
|
||||
</H3>
|
||||
<H3>pair_style lj/class2/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/class2/coul/cut command
|
||||
</H3>
|
||||
<H3>pair_style lj/class2/coul/cut/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/class2/coul/cut/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/class2/coul/long command
|
||||
</H3>
|
||||
<H3>pair_style lj/class2/coul/long/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/class2/coul/long/gpu command
|
||||
</H3>
|
||||
<H3>pair_style lj/class2/coul/long/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
|
|
@ -108,15 +114,15 @@ cutoff distance.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
@ -128,6 +134,8 @@ use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
|||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||
|
|
|
|||
|
|
@ -9,11 +9,14 @@
|
|||
pair_style lj/class2 command :h3
|
||||
pair_style lj/class2/cuda command :h3
|
||||
pair_style lj/class2/gpu command :h3
|
||||
pair_style lj/class2/omp command :h3
|
||||
pair_style lj/class2/coul/cut command :h3
|
||||
pair_style lj/class2/coul/cut/cuda command :h3
|
||||
pair_style lj/class2/coul/cut/omp command :h3
|
||||
pair_style lj/class2/coul/long command :h3
|
||||
pair_style lj/class2/coul/long/cuda command :h3
|
||||
pair_style lj/class2/coul/long/gpu command :h3
|
||||
pair_style lj/class2/coul/long/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -97,15 +100,15 @@ cutoff distance.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
@ -117,6 +120,8 @@ use the "suffix"_suffix.html command in your input script.
|
|||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style colloid command
|
||||
</H3>
|
||||
<H3>pair_style colloid/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style colloid cutoff
|
||||
|
|
@ -125,6 +127,28 @@ commands for efficiency: <A HREF = "neighbor.html">neighbor multi</A> and
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style colloid command :h3
|
||||
pair_style colloid/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -122,6 +123,28 @@ commands for efficiency: "neighbor multi"_neighbor.html and
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, the A, sigma, d1, and d2
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style comb command
|
||||
</H3>
|
||||
<H3>pair_style comb/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style comb
|
||||
|
|
@ -167,6 +169,28 @@ complex systems. Note that alloys and complex systems require all
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, where types I and J correspond to
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style comb command :h3
|
||||
pair_style comb/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -164,6 +165,28 @@ complex systems. Note that alloys and complex systems require all
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, where types I and J correspond to
|
||||
|
|
|
|||
|
|
@ -11,19 +11,24 @@
|
|||
|
||||
<H3>pair_style coul/cut command
|
||||
</H3>
|
||||
<H3>pair_style coul/cut/omp command
|
||||
</H3>
|
||||
<H3>pair_style coul/debye command
|
||||
</H3>
|
||||
<H3>pair_style coul/debye/omp command
|
||||
</H3>
|
||||
<H3>pair_style coul/long command
|
||||
</H3>
|
||||
<H3>pair_style coul/long/gpu command
|
||||
</H3>
|
||||
<H3>pair_style coul/long/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style coul/cut cutoff
|
||||
<P>pair_style coul/cut cutoff
|
||||
pair_style coul/debye kappa cutoff
|
||||
pair_style coul/long cutoff
|
||||
pair_style coul/long/gpu cutoff
|
||||
</PRE>
|
||||
</P>
|
||||
<UL><LI>cutoff = global cutoff for Coulombic interactions
|
||||
<LI>kappa = Debye length (inverse distance units)
|
||||
</UL>
|
||||
|
|
@ -92,15 +97,15 @@ Coulombic cutoff specified in the pair_style command.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -7,16 +7,18 @@
|
|||
:line
|
||||
|
||||
pair_style coul/cut command :h3
|
||||
pair_style coul/cut/omp command :h3
|
||||
pair_style coul/debye command :h3
|
||||
pair_style coul/debye/omp command :h3
|
||||
pair_style coul/long command :h3
|
||||
pair_style coul/long/gpu command :h3
|
||||
pair_style coul/long/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style coul/cut cutoff
|
||||
pair_style coul/debye kappa cutoff
|
||||
pair_style coul/long cutoff
|
||||
pair_style coul/long/gpu cutoff :pre
|
||||
|
||||
cutoff = global cutoff for Coulombic interactions
|
||||
kappa = Debye length (inverse distance units) :ul
|
||||
|
|
@ -86,15 +88,15 @@ Coulombic cutoff specified in the pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -11,8 +11,12 @@
|
|||
|
||||
<H3>pair_style dipole/cut command
|
||||
</H3>
|
||||
<H3>pair_style dipole/cut/omp command
|
||||
</H3>
|
||||
<H3>pair_style dipole/sf command
|
||||
</H3>
|
||||
<H3>pair_style dipole/sf/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style dipole/cut cutoff (cutoff2)
|
||||
|
|
@ -120,6 +124,28 @@ type pair.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||
|
|
|
|||
|
|
@ -7,7 +7,9 @@
|
|||
:line
|
||||
|
||||
pair_style dipole/cut command :h3
|
||||
pair_style dipole/cut/omp command :h3
|
||||
pair_style dipole/sf command :h3
|
||||
pair_style dipole/sf/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -114,6 +116,28 @@ type pair.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||
|
|
|
|||
|
|
@ -11,8 +11,12 @@
|
|||
|
||||
<H3>pair_style dpd command
|
||||
</H3>
|
||||
<H3>pair_style dpd/omp command
|
||||
</H3>
|
||||
<H3>pair_style dpd/tstat command
|
||||
</H3>
|
||||
<H3>pair_style dpd/tstat/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style dpd T cutoff seed
|
||||
|
|
@ -94,6 +98,28 @@ except that A is not included.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>These pair styles do not support mixing. Thus, coefficients for all
|
||||
|
|
|
|||
|
|
@ -7,7 +7,9 @@
|
|||
:line
|
||||
|
||||
pair_style dpd command :h3
|
||||
pair_style dpd/omp command :h3
|
||||
pair_style dpd/tstat command :h3
|
||||
pair_style dpd/tstat/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -90,6 +92,28 @@ except that A is not included.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
These pair styles do not support mixing. Thus, coefficients for all
|
||||
|
|
|
|||
|
|
@ -13,20 +13,28 @@
|
|||
</H3>
|
||||
<H3>pair_style eam/cuda command
|
||||
</H3>
|
||||
<H3>pair_style eam/omp command
|
||||
</H3>
|
||||
<H3>pair_style eam/opt command
|
||||
</H3>
|
||||
<H3>pair_style eam/alloy command
|
||||
</H3>
|
||||
<H3>pair_style eam/alloy/cuda command
|
||||
</H3>
|
||||
<H3>pair_style eam/alloy/omp command
|
||||
</H3>
|
||||
<H3>pair_style eam/alloy/opt command
|
||||
</H3>
|
||||
<H3>pair_style eam/cd command
|
||||
</H3>
|
||||
<H3>pair_style eam/cd/omp command
|
||||
</H3>
|
||||
<H3>pair_style eam/fs command
|
||||
</H3>
|
||||
<H3>pair_style eam/fs/cuda command
|
||||
</H3>
|
||||
<H3>pair_style eam/fs/omp command
|
||||
</H3>
|
||||
<H3>pair_style eam/fs/opt command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
|
|
@ -365,15 +373,15 @@ are listed.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,13 +8,17 @@
|
|||
|
||||
pair_style eam command :h3
|
||||
pair_style eam/cuda command :h3
|
||||
pair_style eam/omp command :h3
|
||||
pair_style eam/opt command :h3
|
||||
pair_style eam/alloy command :h3
|
||||
pair_style eam/alloy/cuda command :h3
|
||||
pair_style eam/alloy/omp command :h3
|
||||
pair_style eam/alloy/opt command :h3
|
||||
pair_style eam/cd command :h3
|
||||
pair_style eam/cd/omp command :h3
|
||||
pair_style eam/fs command :h3
|
||||
pair_style eam/fs/cuda command :h3
|
||||
pair_style eam/fs/omp command :h3
|
||||
pair_style eam/fs/opt command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
|
@ -353,15 +357,16 @@ are listed.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -15,6 +15,8 @@
|
|||
</P>
|
||||
<PRE>pair_style edip
|
||||
</PRE>
|
||||
<PRE>pair_style edip/omp
|
||||
</PRE>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
<P>pair_style edip
|
||||
|
|
@ -100,6 +102,28 @@ the EDIP package.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||
|
|
|
|||
|
|
@ -11,6 +11,7 @@ pair_style edip command :h3
|
|||
[Syntax:]
|
||||
|
||||
pair_style edip :pre
|
||||
pair_style edip/omp :pre
|
||||
|
||||
[Examples:]
|
||||
|
||||
|
|
@ -97,6 +98,28 @@ the EDIP package.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
This pair style does not support the "pair_modify"_pair_modify.html
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style eim command
|
||||
</H3>
|
||||
<H3>pair_style eim/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style
|
||||
|
|
@ -132,6 +134,28 @@ needs.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This style is part of the MANYBODY package. It is only enabled if
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style eim command :h3
|
||||
pair_style eim/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -129,6 +130,28 @@ needs.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This style is part of the MANYBODY package. It is only enabled if
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style gauss command
|
||||
</H3>
|
||||
<H3>pair_style gauss/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style gauss cutoff
|
||||
|
|
@ -47,6 +49,28 @@ is used.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>This pair style does not support mixing. Thus, coefficients for all
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style gauss command :h3
|
||||
pair_style gauss/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -44,6 +45,28 @@ is used.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
This pair style does not support mixing. Thus, coefficients for all
|
||||
|
|
|
|||
|
|
@ -13,6 +13,8 @@
|
|||
</H3>
|
||||
<H3>pair_style gayberne/gpu command
|
||||
</H3>
|
||||
<H3>pair_style gayberne/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style gayberne gamma upsilon mu cutoff
|
||||
|
|
@ -132,15 +134,15 @@ pair_coeff sigma to 1.0 as well.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,6 +8,7 @@
|
|||
|
||||
pair_style gayberne command :h3
|
||||
pair_style gayberne/gpu command :h3
|
||||
pair_style gayberne/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -128,15 +129,15 @@ pair_coeff sigma to 1.0 as well.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -13,10 +13,16 @@
|
|||
</H3>
|
||||
<H3>pair_style gran/cuda command
|
||||
</H3>
|
||||
<H3>pair_style gran/omp command
|
||||
</H3>
|
||||
<H3>pair_style gran/hooke/history command
|
||||
</H3>
|
||||
<H3>pair_style gran/hooke/history/omp command
|
||||
</H3>
|
||||
<H3>pair_style gran/hertz/history command
|
||||
</H3>
|
||||
<H3>pair_style gran/hertz/history/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style Kn Kt gamma_n gamma_t xmu dampflag
|
||||
|
|
@ -170,15 +176,15 @@ potential.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,8 +8,11 @@
|
|||
|
||||
pair_style gran/hooke command :h3
|
||||
pair_style gran/cuda command :h3
|
||||
pair_style gran/omp command :h3
|
||||
pair_style gran/hooke/history command :h3
|
||||
pair_style gran/hooke/history/omp command :h3
|
||||
pair_style gran/hertz/history command :h3
|
||||
pair_style gran/hertz/history/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -159,15 +162,15 @@ potential.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -13,10 +13,14 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/gromacs/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/gromacs/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/gromacs/coul/gromacs command
|
||||
</H3>
|
||||
<H3>pair_style lj/gromacs/coul/gromacs/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/gromacs/coul/gromacs/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
|
|
@ -92,15 +96,15 @@ cutoff(s) specified in the pair_style command.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,8 +8,10 @@
|
|||
|
||||
pair_style lj/gromacs command :h3
|
||||
pair_style lj/gromacs/cuda command :h3
|
||||
pair_style lj/gromacs/omp command :h3
|
||||
pair_style lj/gromacs/coul/gromacs command :h3
|
||||
pair_style lj/gromacs/coul/gromacs/cuda command :h3
|
||||
pair_style lj/gromacs/coul/gromacs/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -85,15 +87,15 @@ cutoff(s) specified in the pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -11,8 +11,12 @@
|
|||
|
||||
<H3>pair_style hbond/dreiding/lj command
|
||||
</H3>
|
||||
<H3>pair_style hbond/dreiding/lj/omp command
|
||||
</H3>
|
||||
<H3>pair_style hbond/dreiding/morse command
|
||||
</H3>
|
||||
<H3>pair_style hbond/dreiding/morse/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof
|
||||
|
|
@ -148,6 +152,28 @@ optional parameters.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>These pair styles do not support mixing. You must explicitly identify
|
||||
|
|
|
|||
|
|
@ -7,7 +7,9 @@
|
|||
:line
|
||||
|
||||
pair_style hbond/dreiding/lj command :h3
|
||||
pair_style hbond/dreiding/lj/omp command :h3
|
||||
pair_style hbond/dreiding/morse command :h3
|
||||
pair_style hbond/dreiding/morse/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -144,6 +146,28 @@ optional parameters.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
These pair styles do not support mixing. You must explicitly identify
|
||||
|
|
|
|||
|
|
@ -11,8 +11,12 @@
|
|||
|
||||
<H3>pair_style hybrid command
|
||||
</H3>
|
||||
<H3>pair_style hybrid/omp command
|
||||
</H3>
|
||||
<H3>pair_style hybrid/overlay command
|
||||
</H3>
|
||||
<H3>pair_style hybrid/overlay/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style hybrid style1 args style2 args ...
|
||||
|
|
@ -212,6 +216,32 @@ passed to the Tersoff potential, which means it would compute no
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
</P>
|
||||
<P>Since the <I>hybrid</I> and <I>hybrid/overlay</I> styles delegate computation
|
||||
to the individual sub-styles, the suffix versions of the <I>hybrid</I>
|
||||
and <I>hybrid/overlay</I> styles are used to propagate the corresponding
|
||||
suffix to all sub-styles, if those versions exist. Otherwise the
|
||||
non-accelerated version will be used.
|
||||
</P>
|
||||
<P>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>Any pair potential settings made via the
|
||||
|
|
|
|||
|
|
@ -7,7 +7,9 @@
|
|||
:line
|
||||
|
||||
pair_style hybrid command :h3
|
||||
pair_style hybrid/omp command :h3
|
||||
pair_style hybrid/overlay command :h3
|
||||
pair_style hybrid/overlay/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -208,6 +210,32 @@ passed to the Tersoff potential, which means it would compute no
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
|
||||
Since the {hybrid} and {hybrid/overlay} styles delegate computation
|
||||
to the individual sub-styles, the suffix versions of the {hybrid}
|
||||
and {hybrid/overlay} styles are used to propagate the corresponding
|
||||
suffix to all sub-styles, if those versions exist. Otherwise the
|
||||
non-accelerated version will be used.
|
||||
|
||||
The individual accelerated sub-styles are part of the USER-CUDA, GPU,
|
||||
USER-OMP and OPT packages, respectively. They are only enabled if
|
||||
LAMMPS was built with those packages. See the
|
||||
"Making LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
Any pair potential settings made via the
|
||||
|
|
|
|||
|
|
@ -19,16 +19,22 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/cut/opt command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/cut command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/cut/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/cut/gpu command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/cut/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/debye command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/debye/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/debye/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/long command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/long/cuda command
|
||||
|
|
@ -37,8 +43,12 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/cut/coul/long/opt command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/long/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/long/tip4p command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/long/tip4p/omp command
|
||||
</H3>
|
||||
<H3>pair_style lj/cut/coul/long/tip4p/opt command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
|
|
@ -177,15 +187,15 @@ Coulombic cutoff specified in the pair_style command.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -11,16 +11,21 @@ pair_style lj/cut/cuda command :h3
|
|||
pair_style lj/cut/experimental/cuda command :h3
|
||||
pair_style lj/cut/gpu command :h3
|
||||
pair_style lj/cut/opt command :h3
|
||||
pair_style lj/cut/omp command :h3
|
||||
pair_style lj/cut/coul/cut command :h3
|
||||
pair_style lj/cut/coul/cut/cuda command :h3
|
||||
pair_style lj/cut/coul/cut/gpu command :h3
|
||||
pair_style lj/cut/coul/cut/omp command :h3
|
||||
pair_style lj/cut/coul/debye command :h3
|
||||
pair_style lj/cut/coul/debye/cuda command :h3
|
||||
pair_style lj/cut/coul/debye/omp command :h3
|
||||
pair_style lj/cut/coul/long command :h3
|
||||
pair_style lj/cut/coul/long/cuda command :h3
|
||||
pair_style lj/cut/coul/long/gpu command :h3
|
||||
pair_style lj/cut/coul/long/opt command :h3
|
||||
pair_style lj/cut/coul/long/omp command :h3
|
||||
pair_style lj/cut/coul/long/tip4p command :h3
|
||||
pair_style lj/cut/coul/long/tip4p/omp command :h3
|
||||
pair_style lj/cut/coul/long/tip4p/opt command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
|
@ -158,15 +163,15 @@ Coulombic cutoff specified in the pair_style command.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -15,6 +15,8 @@
|
|||
</H3>
|
||||
<H3>pair_style lj96/cut/gpu command
|
||||
</H3>
|
||||
<H3>pair_style lj96/cut/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style lj96/cut cutoff
|
||||
|
|
@ -51,15 +53,15 @@ cutoff specified in the pair_style command is used.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -9,6 +9,7 @@
|
|||
pair_style lj96/cut command :h3
|
||||
pair_style lj96/cut/cuda command :h3
|
||||
pair_style lj96/cut/gpu command :h3
|
||||
pair_style lj96/cut/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -46,15 +47,15 @@ cutoff specified in the pair_style command is used.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style lj/coul command
|
||||
</H3>
|
||||
<H3>pair_style lj/coul/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style lj/coul flag_lj flag_coul cutoff (cutoff2)
|
||||
|
|
@ -105,6 +107,28 @@ pair, since only one global Coulombic cutoff is allowed.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style lj/coul command :h3
|
||||
pair_style lj/coul/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -97,6 +98,28 @@ pair, since only one global Coulombic cutoff is allowed.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style lj/cubic command
|
||||
</H3>
|
||||
<H3>pair_style lj/cubic/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style lj/cubic
|
||||
|
|
@ -62,6 +64,28 @@ so rmin = 1.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style lj/cubic command :h3
|
||||
pair_style lj/cubic/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -59,6 +60,28 @@ so rmin = 1.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||
|
|
|
|||
|
|
@ -15,6 +15,8 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/expand/gpu command
|
||||
</H3>
|
||||
<H3>pair_style lj/expand/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style lj/expand cutoff
|
||||
|
|
@ -55,15 +57,15 @@ optional. If not specified, the global LJ cutoff is used.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -9,6 +9,7 @@
|
|||
pair_style lj/expand command :h3
|
||||
pair_style lj/expand/cuda command :h3
|
||||
pair_style lj/expand/gpu command :h3
|
||||
pair_style lj/expand/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -50,15 +51,15 @@ optional. If not specified, the global LJ cutoff is used.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style lj/sf command
|
||||
</H3>
|
||||
<H3>pair_style lj/sf/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style lj/sf cutoff
|
||||
|
|
@ -46,6 +48,28 @@ LJ cutoff specified in the pair_style command is used.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, the epsilon and sigma
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style lj/sf command :h3
|
||||
pair_style lj/sf/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -43,6 +44,28 @@ LJ cutoff specified in the pair_style command is used.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, the epsilon and sigma
|
||||
|
|
|
|||
|
|
@ -13,6 +13,8 @@
|
|||
</H3>
|
||||
<H3>pair_style lj/smooth/cuda command
|
||||
</H3>
|
||||
<H3>pair_style lj/smooth/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style lj/smooth Rin Rc
|
||||
|
|
@ -63,15 +65,15 @@ specified, the global values for Rin and Rc are used.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,6 +8,7 @@
|
|||
|
||||
pair_style lj/smooth command :h3
|
||||
pair_style lj/smooth/cuda command :h3
|
||||
pair_style lj/smooth/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -59,15 +60,15 @@ specified, the global values for Rin and Rc are used.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -11,6 +11,8 @@
|
|||
|
||||
<H3>pair_style lubricate command
|
||||
</H3>
|
||||
<H3>pair_style lubricate/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style lubricate mu squeeze shear pump twist cutinner cutoff T_target seed
|
||||
|
|
@ -96,6 +98,28 @@ must be specified.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>For atom type pairs I,J and I != J, the two cutoff distances for this
|
||||
|
|
|
|||
|
|
@ -7,6 +7,7 @@
|
|||
:line
|
||||
|
||||
pair_style lubricate command :h3
|
||||
pair_style lubricate/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -93,6 +94,28 @@ must be specified.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
For atom type pairs I,J and I != J, the two cutoff distances for this
|
||||
|
|
|
|||
|
|
@ -15,6 +15,8 @@
|
|||
</H3>
|
||||
<H3>pair_style morse/gpu command
|
||||
</H3>
|
||||
<H3>pair_style morse/omp command
|
||||
</H3>
|
||||
<H3>pair_style morse/opt command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
|
|
@ -53,15 +55,15 @@ cutoff is used.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -9,6 +9,7 @@
|
|||
pair_style morse command :h3
|
||||
pair_style morse/cuda command :h3
|
||||
pair_style morse/gpu command :h3
|
||||
pair_style morse/omp command :h3
|
||||
pair_style morse/opt command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
|
@ -47,15 +48,15 @@ cutoff is used.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
|
|
@ -11,8 +11,12 @@
|
|||
|
||||
<H3>pair_style peri/pmb command
|
||||
</H3>
|
||||
<H3>pair_style peri/pmb/omp command
|
||||
</H3>
|
||||
<H3>pair_style peri/lps command
|
||||
</H3>
|
||||
<H3>pair_style peri/lps/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style
|
||||
|
|
@ -79,6 +83,28 @@ details.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
<P>You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
|
||||
switch</A> when you invoke LAMMPS, or you can
|
||||
use the <A HREF = "suffix.html">suffix</A> command in your input script.
|
||||
</P>
|
||||
<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||
</P>
|
||||
<P>These pair styles do not support mixing. Thus, coefficients for all
|
||||
|
|
|
|||
|
|
@ -7,7 +7,9 @@
|
|||
:line
|
||||
|
||||
pair_style peri/pmb command :h3
|
||||
pair_style peri/pmb/omp command :h3
|
||||
pair_style peri/lps command :h3
|
||||
pair_style peri/lps/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -75,6 +77,28 @@ details.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
You can specify the accelerated styles explicitly in your input script
|
||||
by including their suffix, or you can use the "-suffix command-line
|
||||
switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can
|
||||
use the "suffix"_suffix.html command in your input script.
|
||||
|
||||
See "this section"_Section_accelerate.html of the manual for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||
|
||||
These pair styles do not support mixing. Thus, coefficients for all
|
||||
|
|
|
|||
|
|
@ -13,6 +13,8 @@
|
|||
</H3>
|
||||
<H3>pair_style resquared/gpu command
|
||||
</H3>
|
||||
<H3>pair_style resquared/omp command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style resquared cutoff
|
||||
|
|
@ -145,15 +147,15 @@ specified in the pair_style command is used.
|
|||
</P>
|
||||
<HR>
|
||||
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, or <I>opt</I> suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in <A HREF = "Section_accelerate.html">this section</A> of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
</P>
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
|
||||
section for more info.
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -8,6 +8,7 @@
|
|||
|
||||
pair_style resquared command :h3
|
||||
pair_style resquared/gpu command :h3
|
||||
pair_style resquared/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
|
|
@ -141,15 +142,15 @@ specified in the pair_style command is used.
|
|||
|
||||
:line
|
||||
|
||||
Styles with a {cuda}, {gpu}, or {opt} suffix are functionally the same
|
||||
as the corresponding style without the suffix. They have been
|
||||
optimized to run faster, depending on your available hardware, as
|
||||
discussed in "this section"_Section_accelerate.html of the manual.
|
||||
Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
|
||||
the same as the corresponding style without the suffix. They have
|
||||
been optimized to run faster, depending on your available hardware,
|
||||
as discussed in "this section"_Section_accelerate.html of the manual.
|
||||
The accelerated styles take the same arguments and should produce the
|
||||
same results, except for round-off and precision issues.
|
||||
|
||||
These accelerated styles are part of the USER-CUDA, GPU, and OPT
|
||||
packages respectively. They are only enabled if LAMMPS was built with
|
||||
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
|
||||
packages, respectively. They are only enabled if LAMMPS was built with
|
||||
those packages. See the "Making LAMMPS"_Section_start.html#start_3
|
||||
section for more info.
|
||||
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue